CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192190 (105839)

Formula C₄₉H₇₈O₂₂

MW 1019.14

InChIKey ALMJXWPCHVBUTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 149

Number_Heavy_Atoms 71

Number_Rings 9

Number_Bonds 157

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 28

ONatoms 22

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -1.73

logP -2.5485

PSA 342.9

MR 241.544

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -962.67612

PM7_Total_Energy_ev -13568.39299

PM7_Electronic_Energy_ev -176668.18154

PM7_Dipole_Debye 6.25189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev 0.565

PM7_COSMO_Area_square_ang 887.78

PM7_COSMO_Volue_cubic_ang 1190.15

PM7_Electron_Affinity_ev -0.565

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 9.153

PM7_Global_Hardness_ev 4.5765

PM7_Global_Softness_ev 0.2185075931388616

PM7_Chemical_Potential_ev -4.0115

PM7_Electronigativity_ev 4.0115

PM7_Back_Donation_Energy_ev -1.144125

PM7_Electrophilicity_ev 1.7581265432098765

OPENEYE_Name (1~{R},2~{S},4~{S},8~{S},9~{S},12~{S},13~{R},16~{S},18~{S})-16-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-7,9,13-trimethyl-6-[(3~{R})-3-methyl-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-en-19-one

SMILES C1(=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@@H](CCC2=C(C)[C@H]3[C@@H](O2)C[C@@H]2[C@]3(C)CC[C@H]3[C@H]2CC(=O)[C@@H]2[C@]3(C)CC[C@@H](C2)O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3

InChI_3D 1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3/t19-,21+,22-,23+,24+,25-,27-,28-,30+,31-,32-,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48-,49+/m1/s1

AuxInfo 1/0/N:43,40,42,41,47,44,6,5,8,7,9,4,10,45,48,12,11,46,49,1,19,15,16,17,14,3,21,20,2,18,32,33,13,23,22,26,24,25,29,28,30,31,27,35,37,34,36,39,38,67,50,57,56,59,58,62,60,61,64,63,65,66,71,53,52,70,68,51,54,55,69/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;;;;s1;s3s9;s4;s5s15;s10s15;s10s13;s6s9;s11;s12;s20;s21;;;s24;s25;s22;s23;s24;s25;s26;s27;s28;s29;s31;s30;s7s13s17;s8s14s16;s1;s38;s39;;s2;s32;s33;s44;;s43s47s48;d3;s2s18;s11s34;s12s35;s32s37;s33s36;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;s45;s19s36;s27s34;s35s46;s37s48;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:5.8993,3.6533,0;6.8602,3.3411,0;2.6038,-.4989,0;3.4748,.0023,0;2.5967,2.5197,0;0,1.0111,0;3.4743,3.0237,0;.8679,1.5136,0;.8679,-.4977,0;5.311,1.1991,0;-2.2515,-7.3029,0;-2.674,2.0483,0;5.3053,2.836,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;;-2.8946,-8.0754,0;-3.3306,2.8094,0;-3.8796,-7.9027,0;-4.3124,2.6193,0;11.3745,-1.6731,0;-1.7941,-4.0938,0;10.4787,-2.1175,0;-2.6646,-3.6014,0;-4.228,-6.9653,0;-4.6443,1.676,0;11.4433,-.6754,0;-.9296,-3.5912,0;9.6432,-1.5586,0;-2.6705,-2.5962,0;-3.5849,-6.1928,0;-3.9876,.9149,0;-.9355,-2.586,0;10.6078,-.1165,0;4.3442,2.5202,0;1.7358,1.0056,0;5.5904,4.6044,0;4.4476,3.5148,0;.8686,.5076,0;8.0356,1.723,0;7.6693,3.9288,0;7.9419,-1.1485,0;-3.2851,-.9577,0;8.257,3.1197,0;9.4324,1.5016,0;8.8447,2.3107,0;2.6037,-1.4989,0;6.86,2.3306,0;-2.5933,-6.3577,0;-2.9991,1.0972,0;9.7035,-.5553,0;-1.806,-2.0834,0;-3.4899,-9.721,0;-3.9549,4.4442,0;-5.6015,-8.215,0;-6.0396,2.9012,0;13.1144,-1.4852,0;-1.1476,-4.8566,0;11.5154,-3.5274,0;-5.3594,-5.6302,0;-5.7519,.3211,0;12.1505,.9253,0;.7923,-3.2788,0;6.9698,-.9141,0;-.5953,-1.6456,0;-3.2502,-5.2505,0;-3.6364,-.0214,0;10.0201,.6925,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;.547,1.897,0;1.1907,1.8955,0;1.1888,-.8812,0;.5468,-.881,0;5.7453,.9513,0;5.1096,.7415,0;-1.9293,-7.6853,0;-1.8184,-7.0529,0;-2.3586,2.4363,0;-2.2366,1.806,0;5.8053,2.8359,0;2.1698,.2506,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;6.194,1.6149,0;-.4925,.0863,0;-2.4609,-8.3241,0;-2.9013,3.0657,0;-3.8781,-8.4027,0;-4.3198,3.1193,0;11.5146,-2.1531,0;-2.1129,-4.479,0;10.1331,-2.4789,0;-3.1576,-3.5179,0;-4.6596,-7.2179,0;-5.0802,1.9208,0;11.9287,-.7955,0;-.7567,-4.0603,0;9.4424,-2.0166,0;-3.1622,-2.6869,0;-4.0193,-5.9454,0;-4.4176,.6598,0;-.4428,-2.6709,0;10.9545,.2438,0;5.1148,4.4499,0;5.4359,5.0799,0;6.0659,4.7589,0;4.9449,3.4631,0;3.9503,3.5665,0;4.4993,4.0122,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;8.3295,1.3184,0;7.7418,2.1275,0;7.6311,1.4291,0;8.0738,4.2227,0;7.3754,4.3333,0;7.8247,-1.6346,0;8.0591,-.6624,0;-3.7533,-1.1333,0;-2.817,-.7821,0;8.6615,3.4136,0;7.8524,2.8259,0;9.8369,1.7955,0;9.0279,1.2077,0;9.2492,2.6045,0;-3.1678,-10.1034,0;-3.6395,4.8323,0;-5.7703,-8.6856,0;-6.2166,3.3688,0;13.4094,-1.8888,0;-1.3163,-5.3273,0;11.3147,-3.9853,0;-5.8514,-5.7195,0;-6.2454,.4016,0;12.6476,.979,0;1.1156,-3.6602,0;6.6252,-1.2765,0;

Duplicates ChEBI192190

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192190.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192190.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192190.sdf

Formula	C₄₉H₇₈O₂₂
MW	1019.14
InChIKey	ALMJXWPCHVBUTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	149
Number_Heavy_Atoms	71
Number_Rings	9
Number_Bonds	157
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	28
ONatoms	22
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-1.73
logP	-2.5485
PSA	342.9
MR	241.544
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-962.67612
PM7_Total_Energy_ev	-13568.39299
PM7_Electronic_Energy_ev	-176668.18154
PM7_Dipole_Debye	6.25189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	0.565
PM7_COSMO_Area_square_ang	887.78
PM7_COSMO_Volue_cubic_ang	1190.15
PM7_Electron_Affinity_ev	-0.565
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	9.153
PM7_Global_Hardness_ev	4.5765
PM7_Global_Softness_ev	0.2185075931388616
PM7_Chemical_Potential_ev	-4.0115
PM7_Electronigativity_ev	4.0115
PM7_Back_Donation_Energy_ev	-1.144125
PM7_Electrophilicity_ev	1.7581265432098765
OPENEYE_Name	(1~{R},2~{S},4~{S},8~{S},9~{S},12~{S},13~{R},16~{S},18~{S})-16-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-7,9,13-trimethyl-6-[(3~{R})-3-methyl-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-en-19-one
SMILES	C1(=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@@H](CCC2=C(C)[C@H]3[C@@H](O2)C[C@@H]2[C@]3(C)CC[C@H]3[C@H]2CC(=O)[C@@H]2[C@]3(C)CC[C@@H](C2)O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3
InChI_3D	1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19,21-25,27-28,30-47,50,52-62H,5-18H2,1-4H3/t19-,21+,22-,23+,24+,25-,27-,28-,30+,31-,32-,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45-,46+,47-,48-,49+/m1/s1
AuxInfo	1/0/N:43,40,42,41,47,44,6,5,8,7,9,4,10,45,48,12,11,46,49,1,19,15,16,17,14,3,21,20,2,18,32,33,13,23,22,26,24,25,29,28,30,31,27,35,37,34,36,39,38,67,50,57,56,59,58,62,60,61,64,63,65,66,71,53,52,70,68,51,54,55,69/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;;;;s1;s3s9;s4;s5s15;s10s15;s10s13;s6s9;s11;s12;s20;s21;;;s24;s25;s22;s23;s24;s25;s26;s27;s28;s29;s31;s30;s7s13s17;s8s14s16;s1;s38;s39;;s2;s32;s33;s44;;s43s47s48;d3;s2s18;s11s34;s12s35;s32s37;s33s36;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s31;s45;s19s36;s27s34;s35s46;s37s48;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:5.8993,3.6533,0;6.8602,3.3411,0;2.6038,-.4989,0;3.4748,.0023,0;2.5967,2.5197,0;0,1.0111,0;3.4743,3.0237,0;.8679,1.5136,0;.8679,-.4977,0;5.311,1.1991,0;-2.2515,-7.3029,0;-2.674,2.0483,0;5.3053,2.836,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;;-2.8946,-8.0754,0;-3.3306,2.8094,0;-3.8796,-7.9027,0;-4.3124,2.6193,0;11.3745,-1.6731,0;-1.7941,-4.0938,0;10.4787,-2.1175,0;-2.6646,-3.6014,0;-4.228,-6.9653,0;-4.6443,1.676,0;11.4433,-.6754,0;-.9296,-3.5912,0;9.6432,-1.5586,0;-2.6705,-2.5962,0;-3.5849,-6.1928,0;-3.9876,.9149,0;-.9355,-2.586,0;10.6078,-.1165,0;4.3442,2.5202,0;1.7358,1.0056,0;5.5904,4.6044,0;4.4476,3.5148,0;.8686,.5076,0;8.0356,1.723,0;7.6693,3.9288,0;7.9419,-1.1485,0;-3.2851,-.9577,0;8.257,3.1197,0;9.4324,1.5016,0;8.8447,2.3107,0;2.6037,-1.4989,0;6.86,2.3306,0;-2.5933,-6.3577,0;-2.9991,1.0972,0;9.7035,-.5553,0;-1.806,-2.0834,0;-3.4899,-9.721,0;-3.9549,4.4442,0;-5.6015,-8.215,0;-6.0396,2.9012,0;13.1144,-1.4852,0;-1.1476,-4.8566,0;11.5154,-3.5274,0;-5.3594,-5.6302,0;-5.7519,.3211,0;12.1505,.9253,0;.7923,-3.2788,0;6.9698,-.9141,0;-.5953,-1.6456,0;-3.2502,-5.2505,0;-3.6364,-.0214,0;10.0201,.6925,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4318,0;2.4257,2.9896,0;-.4924,.9241,0;-.1714,1.4808,0;3.1536,3.4073,0;3.7963,3.4062,0;.547,1.897,0;1.1907,1.8955,0;1.1888,-.8812,0;.5468,-.881,0;5.7453,.9513,0;5.1096,.7415,0;-1.9293,-7.6853,0;-1.8184,-7.0529,0;-2.3586,2.4363,0;-2.2366,1.806,0;5.8053,2.8359,0;2.1698,.2506,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;6.194,1.6149,0;-.4925,.0863,0;-2.4609,-8.3241,0;-2.9013,3.0657,0;-3.8781,-8.4027,0;-4.3198,3.1193,0;11.5146,-2.1531,0;-2.1129,-4.479,0;10.1331,-2.4789,0;-3.1576,-3.5179,0;-4.6596,-7.2179,0;-5.0802,1.9208,0;11.9287,-.7955,0;-.7567,-4.0603,0;9.4424,-2.0166,0;-3.1622,-2.6869,0;-4.0193,-5.9454,0;-4.4176,.6598,0;-.4428,-2.6709,0;10.9545,.2438,0;5.1148,4.4499,0;5.4359,5.0799,0;6.0659,4.7589,0;4.9449,3.4631,0;3.9503,3.5665,0;4.4993,4.0122,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;8.3295,1.3184,0;7.7418,2.1275,0;7.6311,1.4291,0;8.0738,4.2227,0;7.3754,4.3333,0;7.8247,-1.6346,0;8.0591,-.6624,0;-3.7533,-1.1333,0;-2.817,-.7821,0;8.6615,3.4136,0;7.8524,2.8259,0;9.8369,1.7955,0;9.0279,1.2077,0;9.2492,2.6045,0;-3.1678,-10.1034,0;-3.6395,4.8323,0;-5.7703,-8.6856,0;-6.2166,3.3688,0;13.4094,-1.8888,0;-1.3163,-5.3273,0;11.3147,-3.9853,0;-5.8514,-5.7195,0;-6.2454,.4016,0;12.6476,.979,0;1.1156,-3.6602,0;6.6252,-1.2765,0;
Duplicates	ChEBI192190
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192190.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192190.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192190.sdf