CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192901_s0 (106399)

Formula C₄₂H₆₈O₁₄

MW 796.99

InChIKey UVECFACYEYHBAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 56

Number_Rings 9

Number_Bonds 132

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.7

logP 1.7422

PSA 206.22

MR 199.784

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -574.83167

PM7_Total_Energy_ev -10209.07781

PM7_Electronic_Energy_ev -130769.39794

PM7_Dipole_Debye 2.41362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev 0.763

PM7_COSMO_Area_square_ang 695.78

PM7_COSMO_Volue_cubic_ang 958.17

PM7_Electron_Affinity_ev -0.763

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 10.127

PM7_Global_Hardness_ev 5.0635

PM7_Global_Softness_ev 0.19749185346104473

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -1.265875

PM7_Electrophilicity_ev 1.8262368174187815

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1~{R},2~{R},5~{S},7~{R},10~{S},11~{S},14~{R},15~{S},16~{R},18~{R},20~{S},22~{R})-18-(1-hydroxy-1-methyl-ethyl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,22}.0^{16,20}]pentacosan-7-yl]oxy]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol

SMILES C1CC2C3(CCC(C(C3CCC2(C45C1C6C7(C(CC(O7)C(C)(C)O)OC6(C4)OC5)C)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]3[C@]42CO[C@@]2(C4)[C@@H]3[C@@]3(C)O[C@H](C[C@@H]3O2)C(O)(C)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3

InChI_3D 1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,38+,39+,40-,41+,42+/m0/s1

AuxInfo 1/0/N:33,36,37,39,40,34,35,38,1,2,3,4,6,5,7,41,8,9,23,10,24,12,11,15,22,14,18,19,16,17,20,21,13,25,26,30,42,28,29,31,27,32,53,50,51,48,49,52,54,43,45,46,55,56,47,44/E:(2,3)(4,5)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;s1;s2;s3;s10;s7;s4;;;s16;s17;s16;s17;s7;s18;s19;s20;s21;s8s9s10;s6s11s12;s5s11s27;s12s15;s13s14;s8s13;s23;s28;s29;s30;s30;s31;;;s24;s22s39s40;s9s32;s14s32;s23s25;s24s26;s22s31;s16;s17;s18;s19;s20;s41;s42;s15s26;s21s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;/rC:8.7635,.7953,0;7.7799,.9757,0;5.8357,-1.3091,0;4.8291,1.517,0;6.8193,-1.4895,0;5.8127,1.3366,0;12.4915,-.909,0;8.975,-1.76,0;8.7865,-1.8504,0;9.099,-.1468,0;7.1318,.2141,0;5.5002,-.367,0;10.0236,-.5278,0;11.5196,-1.1442,0;4.1811,.7554,0;;1.5648,4.3794,0;-.8675,.4975,0;2.4309,4.8794,0;.8675,.4975,0;1.5589,3.3794,0;12.5681,.0881,0;-.8675,1.5027,0;3.2999,4.3742,0;.8675,1.5027,0;2.428,2.8742,0;8.4509,-.9084,0;6.1482,.3946,0;7.4673,-.7279,0;4.5166,-.1866,0;10.9955,-.2925,0;9.9469,-1.5248,0;-1.4725,3.1448,0;5.1646,.575,0;8.1154,.0337,0;2.7911,-.4786,0;4.5045,-1.9365,0;10.4714,.5591,0;14.0214,1.4846,0;13.3444,2.7262,0;5.0236,4.072,0;13.0621,1.7669,0;9.77,-2.0308,0;10.8715,-1.9058,0;0,2.0104,0;3.3029,3.369,0;11.6436,.4691,0;1.1236,-1.3417,0;-.1598,4.0823,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.8525,.6702,0;6.0086,3.8993,0;12.1028,2.0492,0;3.0654,2.1037,0;1.2132,2.441,0;9.2564,.8787,0;8.7669,1.2953,0;7.9541,1.4444,0;7.3486,1.2287,0;5.3427,-1.3925,0;5.8322,-1.8091,0;5.0034,1.9857,0;4.3978,1.77,0;6.645,-1.9582,0;7.2506,-1.7425,0;6.3057,1.42,0;5.8161,1.8366,0;12.5577,-1.4046,0;12.9913,-.895,0;8.5241,-1.9761,0;9.1427,-2.2311,0;8.2935,-1.9338,0;8.783,-2.3504,0;9.2166,-.6327,0;6.8078,-.1667,0;5.992,-.4573,0;10.4044,-.8518,0;11.7816,-1.5701,0;3.7463,.5084,0;-.321,-.3833,0;1.3947,4.8496,0;-1.36,.5838,0;2.753,5.2617,0;1.0376,.0273,0;1.067,3.4686,0;13.0599,-.0022,0;-1.3597,1.4149,0;3.4714,4.8438,0;1.3597,1.4149,0;2.1047,2.4928,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.0744,.0832,0;5.2549,1.0668,0;4.6728,.6652,0;7.7346,.3577,0;8.4962,-.2904,0;8.4394,.4145,0;2.7077,.0144,0;2.8745,-.9716,0;2.2981,-.562,0;4.0045,-1.9331,0;5.0045,-1.94,0;4.5011,-2.4365,0;10.8973,.8212,0;10.0456,.2971,0;10.2094,.985,0;14.1626,1.9643,0;13.8803,1.005,0;14.5011,1.3435,0;13.824,2.5851,0;12.8647,2.8674,0;13.4855,3.2059,0;5.11,4.5644,0;4.9373,3.5795,0;.9521,-1.8113,0;-.4797,4.4666,0;-1.9551,-1.2359,0;1.4789,6.6908,0;2.0239,1.1399,0;6.3296,4.2826,0;11.9851,2.5351,0;

Duplicates ChEBI192901_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192901_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192901_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192901_s0.sdf

Formula	C₄₂H₆₈O₁₄
MW	796.99
InChIKey	UVECFACYEYHBAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	56
Number_Rings	9
Number_Bonds	132
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.7
logP	1.7422
PSA	206.22
MR	199.784
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-574.83167
PM7_Total_Energy_ev	-10209.07781
PM7_Electronic_Energy_ev	-130769.39794
PM7_Dipole_Debye	2.41362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	0.763
PM7_COSMO_Area_square_ang	695.78
PM7_COSMO_Volue_cubic_ang	958.17
PM7_Electron_Affinity_ev	-0.763
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	10.127
PM7_Global_Hardness_ev	5.0635
PM7_Global_Softness_ev	0.19749185346104473
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-1.265875
PM7_Electrophilicity_ev	1.8262368174187815
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1~{R},2~{R},5~{S},7~{R},10~{S},11~{S},14~{R},15~{S},16~{R},18~{R},20~{S},22~{R})-18-(1-hydroxy-1-methyl-ethyl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,22}.0^{16,20}]pentacosan-7-yl]oxy]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1CC2C3(CCC(C(C3CCC2(C45C1C6C7(C(CC(O7)C(C)(C)O)OC6(C4)OC5)C)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]3[C@]42CO[C@@]2(C4)[C@@H]3[C@@]3(C)O[C@H](C[C@@H]3O2)C(O)(C)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3
InChI_3D	1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,38+,39+,40-,41+,42+/m0/s1
AuxInfo	1/0/N:33,36,37,39,40,34,35,38,1,2,3,4,6,5,7,41,8,9,23,10,24,12,11,15,22,14,18,19,16,17,20,21,13,25,26,30,42,28,29,31,27,32,53,50,51,48,49,52,54,43,45,46,55,56,47,44/E:(2,3)(4,5)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;;s1;s2;s3;s10;s7;s4;;;s16;s17;s16;s17;s7;s18;s19;s20;s21;s8s9s10;s6s11s12;s5s11s27;s12s15;s13s14;s8s13;s23;s28;s29;s30;s30;s31;;;s24;s22s39s40;s9s32;s14s32;s23s25;s24s26;s22s31;s16;s17;s18;s19;s20;s41;s42;s15s26;s21s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;/rC:8.7635,.7953,0;7.7799,.9757,0;5.8357,-1.3091,0;4.8291,1.517,0;6.8193,-1.4895,0;5.8127,1.3366,0;12.4915,-.909,0;8.975,-1.76,0;8.7865,-1.8504,0;9.099,-.1468,0;7.1318,.2141,0;5.5002,-.367,0;10.0236,-.5278,0;11.5196,-1.1442,0;4.1811,.7554,0;;1.5648,4.3794,0;-.8675,.4975,0;2.4309,4.8794,0;.8675,.4975,0;1.5589,3.3794,0;12.5681,.0881,0;-.8675,1.5027,0;3.2999,4.3742,0;.8675,1.5027,0;2.428,2.8742,0;8.4509,-.9084,0;6.1482,.3946,0;7.4673,-.7279,0;4.5166,-.1866,0;10.9955,-.2925,0;9.9469,-1.5248,0;-1.4725,3.1448,0;5.1646,.575,0;8.1154,.0337,0;2.7911,-.4786,0;4.5045,-1.9365,0;10.4714,.5591,0;14.0214,1.4846,0;13.3444,2.7262,0;5.0236,4.072,0;13.0621,1.7669,0;9.77,-2.0308,0;10.8715,-1.9058,0;0,2.0104,0;3.3029,3.369,0;11.6436,.4691,0;1.1236,-1.3417,0;-.1598,4.0823,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.8525,.6702,0;6.0086,3.8993,0;12.1028,2.0492,0;3.0654,2.1037,0;1.2132,2.441,0;9.2564,.8787,0;8.7669,1.2953,0;7.9541,1.4444,0;7.3486,1.2287,0;5.3427,-1.3925,0;5.8322,-1.8091,0;5.0034,1.9857,0;4.3978,1.77,0;6.645,-1.9582,0;7.2506,-1.7425,0;6.3057,1.42,0;5.8161,1.8366,0;12.5577,-1.4046,0;12.9913,-.895,0;8.5241,-1.9761,0;9.1427,-2.2311,0;8.2935,-1.9338,0;8.783,-2.3504,0;9.2166,-.6327,0;6.8078,-.1667,0;5.992,-.4573,0;10.4044,-.8518,0;11.7816,-1.5701,0;3.7463,.5084,0;-.321,-.3833,0;1.3947,4.8496,0;-1.36,.5838,0;2.753,5.2617,0;1.0376,.0273,0;1.067,3.4686,0;13.0599,-.0022,0;-1.3597,1.4149,0;3.4714,4.8438,0;1.3597,1.4149,0;2.1047,2.4928,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.0744,.0832,0;5.2549,1.0668,0;4.6728,.6652,0;7.7346,.3577,0;8.4962,-.2904,0;8.4394,.4145,0;2.7077,.0144,0;2.8745,-.9716,0;2.2981,-.562,0;4.0045,-1.9331,0;5.0045,-1.94,0;4.5011,-2.4365,0;10.8973,.8212,0;10.0456,.2971,0;10.2094,.985,0;14.1626,1.9643,0;13.8803,1.005,0;14.5011,1.3435,0;13.824,2.5851,0;12.8647,2.8674,0;13.4855,3.2059,0;5.11,4.5644,0;4.9373,3.5795,0;.9521,-1.8113,0;-.4797,4.4666,0;-1.9551,-1.2359,0;1.4789,6.6908,0;2.0239,1.1399,0;6.3296,4.2826,0;11.9851,2.5351,0;
Duplicates	ChEBI192901_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192901_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192901_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192901_s0.sdf