CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191976 (105680)

Formula C₄₀H₆₆O₁₄

MW 770.95

InChIKey SPXXSSPWDGTYTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.32

logP 1.2573

PSA 214.06

MR 193.957

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -650.58585

PM7_Total_Energy_ev -9939.71744

PM7_Electronic_Energy_ev -121766.70532

PM7_Dipole_Debye 7.49677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.911

PM7_LUMO_Energy_ev 0.783

PM7_COSMO_Area_square_ang 715.62

PM7_COSMO_Volue_cubic_ang 951.3

PM7_Electron_Affinity_ev -0.783

PM7_Ionization_Energy_ev 9.911

PM7_Energy_Gap_ev 10.694

PM7_Global_Hardness_ev 5.347

PM7_Global_Softness_ev 0.18702075930428277

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.33675

PM7_Electrophilicity_ev 1.9478301851505517

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

SMILES C1(=O)CCC2(C(C1)C(CC3C2CCC4(C3CC5C4C(C(O5)(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)OC)C)C)OC7C(C(C(C(O7)C)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]4[C@]([C@H]3CC2)(C)CCC(=O)C4)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3

InChI_3D 1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3/t18-,19-,20+,22+,23-,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40+/m0/s1

AuxInfo 1/0/N:34,30,31,32,33,35,38,2,5,4,6,37,3,8,7,36,39,40,14,23,1,12,10,11,9,16,15,24,13,19,20,17,18,22,21,26,25,27,28,29,51,41,47,48,45,46,50,49,54,53,43,52,44,42/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s3;s5;s7;s8s10s11;;s13;s7s13;s8s9;;;s17;s18;s17;s18;s19;s20;s21;s22;s4s9s10;s6s11s13;s14;s14;s23;s27;s28;;;s24;s29;s37;;s34s38s39;d1;s15s29;s23s25;s24s26;s17;s18;s19;s20;s21;s22;s36;s16s25;s26s39;s29s35;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s45;s46;s47;s48;s49;s50;s51;/rC:;0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;3.4748,.0023,0;1.7371,0,0;2.6012,1.5124,0;4.3477,1.5085,0;3.4759,1.0071,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;2.6038,-.4989,0;5.2127,-3.153,0;14.497,2.2413,0;5.8611,-2.3917,0;14.2278,1.2782,0;4.2281,-2.9778,0;13.8017,2.9601,0;5.5216,-1.4456,0;13.2534,1.0313,0;3.8886,-2.0317,0;12.8273,2.7132,0;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;7.2469,-1.1528,0;.8686,.5076,0;3.4788,2.0192,0;9.7391,2.0326,0;7.4321,6.031,0;11.8102,.0415,0;7.8547,3.2364,0;8.8492,3.1318,0;10.8382,2.9225,0;9.8437,3.0271,0;-.8653,-.5013,0;6.86,2.3306,0;4.5335,-1.2608,0;12.5482,1.7475,0;4.6084,-4.7953,0;15.5216,3.66,0;6.9774,-3.7394,0;15.9692,1.1053,0;2.5037,-3.2756,0;13.0853,4.5567,0;10.9855,-.5241,0;3.2462,-1.2653,0;11.8327,2.8178,0;7.2241,5.0528,0;-.4924,.9241,0;-.1714,1.4808,0;1.1888,-.8812,0;.5468,-.881,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;3.9673,.0885,0;3.6452,-.4678,0;2.1698,.2506,0;2.6027,1.0124,0;4.4004,1.0113,0;3.0427,.7574,0;5.8053,2.8359,0;6.1027,4.1101,0;6.194,1.6149,0;2.2826,-.882,0;5.6444,-3.4053,0;14.9474,2.0243,0;6.2955,-2.144,0;14.2651,.7796,0;4.2269,-3.4778,0;14.2157,3.2404,0;5.5258,-.9456,0;13.4594,.5757,0;3.4549,-2.2806,0;12.7915,3.2119,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;7.3305,-1.6457,0;7.1632,-.6598,0;7.7398,-1.0691,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;3.2283,2.4519,0;3.7293,1.5865,0;3.0461,1.7687,0;10.2363,1.9803,0;9.2418,2.085,0;9.6867,1.5354,0;6.943,6.135,0;7.9212,5.927,0;7.5361,6.52,0;12.093,-.3708,0;11.5274,.4539,0;7.907,3.7337,0;7.8024,2.7392,0;8.9015,3.629,0;8.7969,2.6345,0;10.8906,3.4197,0;10.7859,2.4252,0;9.8961,3.5244,0;4.9285,-5.1795,0;16.019,3.6092,0;7.4704,-3.6557,0;16.1752,.6497,0;2.331,-3.7449,0;13.3781,4.9621,0;11.0242,-1.0226,0;

Duplicates ChEBI191976

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191976.sdf

Formula	C₄₀H₆₆O₁₄
MW	770.95
InChIKey	SPXXSSPWDGTYTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.32
logP	1.2573
PSA	214.06
MR	193.957
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-650.58585
PM7_Total_Energy_ev	-9939.71744
PM7_Electronic_Energy_ev	-121766.70532
PM7_Dipole_Debye	7.49677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.911
PM7_LUMO_Energy_ev	0.783
PM7_COSMO_Area_square_ang	715.62
PM7_COSMO_Volue_cubic_ang	951.3
PM7_Electron_Affinity_ev	-0.783
PM7_Ionization_Energy_ev	9.911
PM7_Energy_Gap_ev	10.694
PM7_Global_Hardness_ev	5.347
PM7_Global_Softness_ev	0.18702075930428277
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.33675
PM7_Electrophilicity_ev	1.9478301851505517
OPENEYE_Name	(1~{R},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},18~{S},19~{S})-6-methoxy-7,9,13-trimethyl-6-[(3~{S})-3-methyl-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl]-19-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-one
SMILES	C1(=O)CCC2(C(C1)C(CC3C2CCC4(C3CC5C4C(C(O5)(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)OC)C)C)OC7C(C(C(C(O7)C)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]4[C@]([C@H]3CC2)(C)CCC(=O)C4)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3
InChI_3D	1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3/t18-,19-,20+,22+,23-,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40+/m0/s1
AuxInfo	1/0/N:34,30,31,32,33,35,38,2,5,4,6,37,3,8,7,36,39,40,14,23,1,12,10,11,9,16,15,24,13,19,20,17,18,22,21,26,25,27,28,29,51,41,47,48,45,46,50,49,54,53,43,52,44,42/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s3;s5;s7;s8s10s11;;s13;s7s13;s8s9;;;s17;s18;s17;s18;s19;s20;s21;s22;s4s9s10;s6s11s13;s14;s14;s23;s27;s28;;;s24;s29;s37;;s34s38s39;d1;s15s29;s23s25;s24s26;s17;s18;s19;s20;s21;s22;s36;s16s25;s26s39;s29s35;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s45;s46;s47;s48;s49;s50;s51;/rC:;0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;3.4748,.0023,0;1.7371,0,0;2.6012,1.5124,0;4.3477,1.5085,0;3.4759,1.0071,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;2.6038,-.4989,0;5.2127,-3.153,0;14.497,2.2413,0;5.8611,-2.3917,0;14.2278,1.2782,0;4.2281,-2.9778,0;13.8017,2.9601,0;5.5216,-1.4456,0;13.2534,1.0313,0;3.8886,-2.0317,0;12.8273,2.7132,0;1.7358,1.0056,0;4.3442,2.5202,0;6.8602,3.3411,0;5.0333,4.1534,0;7.2469,-1.1528,0;.8686,.5076,0;3.4788,2.0192,0;9.7391,2.0326,0;7.4321,6.031,0;11.8102,.0415,0;7.8547,3.2364,0;8.8492,3.1318,0;10.8382,2.9225,0;9.8437,3.0271,0;-.8653,-.5013,0;6.86,2.3306,0;4.5335,-1.2608,0;12.5482,1.7475,0;4.6084,-4.7953,0;15.5216,3.66,0;6.9774,-3.7394,0;15.9692,1.1053,0;2.5037,-3.2756,0;13.0853,4.5567,0;10.9855,-.5241,0;3.2462,-1.2653,0;11.8327,2.8178,0;7.2241,5.0528,0;-.4924,.9241,0;-.1714,1.4808,0;1.1888,-.8812,0;.5468,-.881,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;3.9673,.0885,0;3.6452,-.4678,0;2.1698,.2506,0;2.6027,1.0124,0;4.4004,1.0113,0;3.0427,.7574,0;5.8053,2.8359,0;6.1027,4.1101,0;6.194,1.6149,0;2.2826,-.882,0;5.6444,-3.4053,0;14.9474,2.0243,0;6.2955,-2.144,0;14.2651,.7796,0;4.2269,-3.4778,0;14.2157,3.2404,0;5.5258,-.9456,0;13.4594,.5757,0;3.4549,-2.2806,0;12.7915,3.2119,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;7.3305,-1.6457,0;7.1632,-.6598,0;7.7398,-1.0691,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;3.2283,2.4519,0;3.7293,1.5865,0;3.0461,1.7687,0;10.2363,1.9803,0;9.2418,2.085,0;9.6867,1.5354,0;6.943,6.135,0;7.9212,5.927,0;7.5361,6.52,0;12.093,-.3708,0;11.5274,.4539,0;7.907,3.7337,0;7.8024,2.7392,0;8.9015,3.629,0;8.7969,2.6345,0;10.8906,3.4197,0;10.7859,2.4252,0;9.8961,3.5244,0;4.9285,-5.1795,0;16.019,3.6092,0;7.4704,-3.6557,0;16.1752,.6497,0;2.331,-3.7449,0;13.3781,4.9621,0;11.0242,-1.0226,0;
Duplicates	ChEBI191976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191976.sdf