CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191425_s0 (2533749)

Formula C₃₉H₄₆O₈

MW 642.79

InChIKey AXCFVOYLKCXFOU-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.88

logP 8.4494

PSA 122.52

MR 184.141

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.38716

PM7_Total_Energy_ev -7773.52811

PM7_Electronic_Energy_ev -94245.78451

PM7_Dipole_Debye 4.42581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 554.14

PM7_COSMO_Volue_cubic_ang 812.97

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 2.7314624885336127

OPENEYE_Name (2~{Z},5~{E})-2-[2-[(1~{S},2~{S},5~{R})-5-ethoxycarbonyl-10,14-dihydroxy-2-isopropenyl-6,18-dioxapentacyclo[9.7.1.1^{1,5}.0^{7,19}.0^{12,17}]icosa-7(19),8,10,12,14,16-hexaen-15-yl]ethylidene]-6,10-dimethyl-undeca-5,9-dienoic acid

SMILES c1cc(c-2c3c1OC4(CCC(C3(C4)Oc5c2cc(c(c5)CC=C(C(=O)O)CCC=C(C)CCC=C(C)C)O)C(=C)C)C(=O)OCC)O

Canonical_SMILES CCOC(=O)[C@@]12CC[C@H]([C@]3(C1)Oc1cc(C/C=C(C(=O)O)/CC/C=C(/CCC=C(C)C)C)c(cc1c1c3c(O2)ccc1O)O)C(=C)C

InChI 1/C39H46O8/c1-7-45-37(44)38-19-18-29(24(4)5)39(22-38)35-32(46-38)17-16-30(40)34(35)28-21-31(41)27(20-33(28)47-39)15-14-26(36(42)43)13-9-12-25(6)11-8-10-23(2)3/h10,12,14,16-17,20-21,29,40-41H,4,7-9,11,13,15,18-19,22H2,1-3,5-6H3,(H,42,43)/f/h42H

InChI_3D 1S/C39H46O8/c1-7-45-37(44)38-19-18-29(24(4)5)39(22-38)35-32(46-38)17-16-30(40)34(35)28-21-31(41)27(20-33(28)47-39)15-14-26(36(42)43)13-9-12-25(6)11-8-10-23(2)3/h10,12,14,16-17,20-21,29,40-41H,4,7-9,11,13,15,18-19,22H2,1-3,5-6H3,(H,42,43)/b25-12+,26-14-/t29-,38+,39-/m0/s1

AuxInfo 1/1/N:33,30,31,13,29,32,39,36,35,15,38,16,37,14,34,2,1,23,24,4,3,25,19,18,20,17,8,5,26,11,12,9,10,6,7,21,22,28,27,44,45,40,46,41,47,43,42/E:(2,3)(42,43)/F:33,30,31,13,29,32,39,36,35,15,38,16,37,14,34,2,1,23,24,4,3,25,19,18,20,17,8,5,26,11,12,9,10,6,7,21,22,28,27,44,45,46,40,41,47,43,42/E:(2,3)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s6;s4;s1d7;d4s5;s2d6;s3d8;;;;;w14;d13;d15;w16;s17;;;s23;;s18s23;s7s25s26;s22s24s25;s18;s19;s19;s20;;s8s14;s16;s15;s17s35;s20s36;s33;d21;d22;s10s27;s9s28;s11;s12;s21;s22s39;s1;s2;s3;s4;s13;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s44;s45;s46;/rC:;-.5,.866,0;1,3.4641,0;3,3.4641,0;1.5,2.5981,0;1,1.7321,0;1.5,.866,0;2.5,4.3301,0;1,0,0;2.5,2.5981,0;0,1.7321,0;1.5,4.3301,0;5.582,-.2412,0;3.5,6.0622,0;7,12.1244,0;6,8.6603,0;4.5,6.0622,0;5.082,.6248,0;8,12.1244,0;5.5,9.5263,0;5,5.1962,0;2.2554,-.4745,0;3.5908,-.3411,0;3.0908,-1.2071,0;2.1248,-2.4659,0;3.332,.6248,0;2.5,.866,0;2.1248,-1.4659,0;5.582,1.4909,0;8.5,12.9904,0;8.5,11.2583,0;4.5,9.5263,0;-.3857,-.6311,0;3,5.1962,0;5.5,7.7942,0;6.5,11.2583,0;5,6.9282,0;6,10.3923,0;.5381,-.2484,0;6,5.1962,0;3.1793,-.0918,0;3,1.7321,0;1.2588,-.9659,0;-.5,2.5981,0;1,5.1962,0;4.5,4.3301,0;1.462,.1343,0;-.25,-.433,0;-1,.866,0;.5,3.4641,0;3.5,3.4641,0;6.082,-.2412,0;5.332,-.6742,0;3.25,6.4952,0;6.75,12.5574,0;6.5,8.6603,0;4.0238,-.0911,0;3.9443,-.6946,0;3.5737,-1.3365,0;3.0908,-1.7071,0;2.6172,-2.3791,0;2.2959,-2.9358,0;3.4614,1.1078,0;5.1489,1.7409,0;6.015,1.2409,0;5.832,1.9239,0;8.067,13.2404,0;8.933,12.7404,0;8.75,13.4234,0;8.933,11.5083,0;8.067,11.0083,0;8.75,10.8253,0;4.5,9.0263,0;4.5,10.0263,0;4,9.5263,0;-.5771,-.1691,0;-.1944,-1.093,0;-.8477,-.8224,0;3.433,4.9462,0;2.567,5.4462,0;5.067,8.0442,0;5.933,7.5442,0;6.933,11.0083,0;6.067,11.5083,0;5.433,6.6782,0;4.567,7.1782,0;5.567,10.6423,0;6.433,10.1423,0;.7295,-.7103,0;.3468,.2135,0;-1,2.5981,0;1.25,5.6292,0;4.75,3.8971,0;

Duplicates CHEMBL5191425_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191425_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191425_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191425_s0.sdf

Formula	C₃₉H₄₆O₈
MW	642.79
InChIKey	AXCFVOYLKCXFOU-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.88
logP	8.4494
PSA	122.52
MR	184.141
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.38716
PM7_Total_Energy_ev	-7773.52811
PM7_Electronic_Energy_ev	-94245.78451
PM7_Dipole_Debye	4.42581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	554.14
PM7_COSMO_Volue_cubic_ang	812.97
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	2.7314624885336127
OPENEYE_Name	(2~{Z},5~{E})-2-[2-[(1~{S},2~{S},5~{R})-5-ethoxycarbonyl-10,14-dihydroxy-2-isopropenyl-6,18-dioxapentacyclo[9.7.1.1^{1,5}.0^{7,19}.0^{12,17}]icosa-7(19),8,10,12,14,16-hexaen-15-yl]ethylidene]-6,10-dimethyl-undeca-5,9-dienoic acid
SMILES	c1cc(c-2c3c1OC4(CCC(C3(C4)Oc5c2cc(c(c5)CC=C(C(=O)O)CCC=C(C)CCC=C(C)C)O)C(=C)C)C(=O)OCC)O
Canonical_SMILES	CCOC(=O)[C@@]12CC[C@H]([C@]3(C1)Oc1cc(C/C=C(C(=O)O)/CC/C=C(/CCC=C(C)C)C)c(cc1c1c3c(O2)ccc1O)O)C(=C)C
InChI	1/C39H46O8/c1-7-45-37(44)38-19-18-29(24(4)5)39(22-38)35-32(46-38)17-16-30(40)34(35)28-21-31(41)27(20-33(28)47-39)15-14-26(36(42)43)13-9-12-25(6)11-8-10-23(2)3/h10,12,14,16-17,20-21,29,40-41H,4,7-9,11,13,15,18-19,22H2,1-3,5-6H3,(H,42,43)/f/h42H
InChI_3D	1S/C39H46O8/c1-7-45-37(44)38-19-18-29(24(4)5)39(22-38)35-32(46-38)17-16-30(40)34(35)28-21-31(41)27(20-33(28)47-39)15-14-26(36(42)43)13-9-12-25(6)11-8-10-23(2)3/h10,12,14,16-17,20-21,29,40-41H,4,7-9,11,13,15,18-19,22H2,1-3,5-6H3,(H,42,43)/b25-12+,26-14-/t29-,38+,39-/m0/s1
AuxInfo	1/1/N:33,30,31,13,29,32,39,36,35,15,38,16,37,14,34,2,1,23,24,4,3,25,19,18,20,17,8,5,26,11,12,9,10,6,7,21,22,28,27,44,45,40,46,41,47,43,42/E:(2,3)(42,43)/F:33,30,31,13,29,32,39,36,35,15,38,16,37,14,34,2,1,23,24,4,3,25,19,18,20,17,8,5,26,11,12,9,10,6,7,21,22,28,27,44,45,46,40,41,47,43,42/E:(2,3)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s6;s4;s1d7;d4s5;s2d6;s3d8;;;;;w14;d13;d15;w16;s17;;;s23;;s18s23;s7s25s26;s22s24s25;s18;s19;s19;s20;;s8s14;s16;s15;s17s35;s20s36;s33;d21;d22;s10s27;s9s28;s11;s12;s21;s22s39;s1;s2;s3;s4;s13;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s44;s45;s46;/rC:;-.5,.866,0;1,3.4641,0;3,3.4641,0;1.5,2.5981,0;1,1.7321,0;1.5,.866,0;2.5,4.3301,0;1,0,0;2.5,2.5981,0;0,1.7321,0;1.5,4.3301,0;5.582,-.2412,0;3.5,6.0622,0;7,12.1244,0;6,8.6603,0;4.5,6.0622,0;5.082,.6248,0;8,12.1244,0;5.5,9.5263,0;5,5.1962,0;2.2554,-.4745,0;3.5908,-.3411,0;3.0908,-1.2071,0;2.1248,-2.4659,0;3.332,.6248,0;2.5,.866,0;2.1248,-1.4659,0;5.582,1.4909,0;8.5,12.9904,0;8.5,11.2583,0;4.5,9.5263,0;-.3857,-.6311,0;3,5.1962,0;5.5,7.7942,0;6.5,11.2583,0;5,6.9282,0;6,10.3923,0;.5381,-.2484,0;6,5.1962,0;3.1793,-.0918,0;3,1.7321,0;1.2588,-.9659,0;-.5,2.5981,0;1,5.1962,0;4.5,4.3301,0;1.462,.1343,0;-.25,-.433,0;-1,.866,0;.5,3.4641,0;3.5,3.4641,0;6.082,-.2412,0;5.332,-.6742,0;3.25,6.4952,0;6.75,12.5574,0;6.5,8.6603,0;4.0238,-.0911,0;3.9443,-.6946,0;3.5737,-1.3365,0;3.0908,-1.7071,0;2.6172,-2.3791,0;2.2959,-2.9358,0;3.4614,1.1078,0;5.1489,1.7409,0;6.015,1.2409,0;5.832,1.9239,0;8.067,13.2404,0;8.933,12.7404,0;8.75,13.4234,0;8.933,11.5083,0;8.067,11.0083,0;8.75,10.8253,0;4.5,9.0263,0;4.5,10.0263,0;4,9.5263,0;-.5771,-.1691,0;-.1944,-1.093,0;-.8477,-.8224,0;3.433,4.9462,0;2.567,5.4462,0;5.067,8.0442,0;5.933,7.5442,0;6.933,11.0083,0;6.067,11.5083,0;5.433,6.6782,0;4.567,7.1782,0;5.567,10.6423,0;6.433,10.1423,0;.7295,-.7103,0;.3468,.2135,0;-1,2.5981,0;1.25,5.6292,0;4.75,3.8971,0;
Duplicates	CHEMBL5191425_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191425_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191425_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191425_s0.sdf