CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193670 (2536188)

Formula C₃₇H₃₆O₇

MW 592.69

InChIKey HFBKSWPPVBSQLX-ZZPFTVCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.78

logP 8.057

PSA 110.13

MR 169.25

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.41758

PM7_Total_Energy_ev -7097.15565

PM7_Electronic_Energy_ev -68205.02415

PM7_Dipole_Debye 5.19876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 604.76

PM7_COSMO_Volue_cubic_ang 725.95

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.974587533080198

OPENEYE_Name (2~{R},4~{a}~{R},5~{S},8~{a}~{R})-5-[(~{E})-2-(4-carboxyphenyl)prop-1-enyl]-7-methyl-2-[2-(4-phenoxybenzoyl)oxyethyl]-2,5,8,8~{a}-tetrahydro-1~{H}-naphthalene-4~{a}-carboxylic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)C(=O)OCCC3C=CC4(C(C=C(CC4C3)C)C=C(c5ccc(cc5)C(=O)O)C)C(=O)O

Canonical_SMILES CC1=C[C@H]([C@]2([C@@H](C1)C[C@H](CCOC(=O)c1ccc(cc1)Oc1ccccc1)C=C2)C(=O)O)/C=C(/c1ccc(cc1)C(=O)O)C

InChI 1/C37H36O7/c1-24-20-30(22-25(2)27-8-10-28(11-9-27)34(38)39)37(36(41)42)18-16-26(23-31(37)21-24)17-19-43-35(40)29-12-14-33(15-13-29)44-32-6-4-3-5-7-32/h3-16,18,20,22,26,30-31H,17,19,21,23H2,1-2H3,(H,38,39)(H,41,42)/f/h38,41H

InChI_3D 1S/C37H36O7/c1-24-20-30(22-25(2)27-8-10-28(11-9-27)34(38)39)37(36(41)42)18-16-26(23-31(37)21-24)17-19-43-35(40)29-12-14-33(15-13-29)44-32-6-4-3-5-7-32/h3-16,18,20,22,26,30-31H,17,19,21,23H2,1-2H3,(H,38,39)(H,41,42)/b25-22+/t26-,30-,31-,37+/m0/s1

AuxInfo 1/1/N:34,35,1,2,3,10,11,4,5,6,7,8,9,12,13,19,36,20,37,21,28,23,29,22,24,31,14,15,16,30,32,17,18,25,26,27,33,38,41,39,40,42,44,43/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(38,39)(41,42)/F:34,35,1,2,3,10,11,4,5,6,7,8,9,12,13,19,36,20,37,21,28,23,29,22,24,31,14,15,16,30,32,17,18,25,26,27,33,41,38,39,42,40,44,43/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;s4d5;s6d7;s8d9;d10s11;s12d13;;d19;;d21;;s14w23;s15;s16;;s22;;s21s23;s19s29;s28s29;s20s27s30s32;s22;s24;s31;s36;d25;d26;d27;s25;s27;s17s18;s26s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s21;s23;s28;s28;s29;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s41;s42;/rC:13.0474,-3.1014,0;12.062,-2.9312,0;13.692,-2.3368,0;-.7157,-2.3118,0;-.4168,-4.0209,0;-1.7059,-2.485,0;-1.407,-4.1941,0;9.4343,1.7207,0;9.134,.0119,0;11.7176,-1.9869,0;13.3476,-1.3925,0;10.4243,1.5467,0;10.1241,-.1621,0;-.0762,-3.0807,0;-2.0566,-3.427,0;8.7942,.9524,0;12.3587,-1.2127,0;10.7742,.6045,0;3.4748,.0022,0;2.6038,-.4989,0;;0,1.0057,0;1.9909,-1.8399,0;1.6476,-2.7791,0;-3.0416,-3.5993,0;7.8092,1.1254,0;1.7352,-1.75,0;.8679,1.5135,0;2.6012,1.5124,0;.8679,-.4978,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;-.8675,1.5032,0;2.2893,-3.5461,0;5.1971,.7051,0;6.182,.532,0;-3.3849,-4.5385,0;7.4667,2.0649,0;.8686,-2.249,0;-3.6833,-2.8324,0;2.6007,-2.2509,0;11.7591,.4314,0;7.1669,.359,0;13.2187,-3.5712,0;11.7414,-3.3149,0;14.1843,-2.4241,0;-.5434,-1.8425,0;-.0954,-4.4039,0;-2.0256,-2.1006,0;-1.5773,-4.6642,0;9.2623,2.1902,0;8.8123,-.3709,0;11.2249,-1.9018,0;13.6699,-1.0102,0;10.7443,1.9309,0;10.294,-.6323,0;3.9078,-.2479,0;2.6037,-.9989,0;-.4327,-.2506,0;2.4835,-1.7538,0;.5458,1.8959,0;1.19,1.8959,0;2.2783,1.8942,0;2.922,1.8959,0;.5468,-.8811,0;3.6445,1.4777,0;2.1697,.7573,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;1.9059,-3.8669,0;2.6728,-3.2252,0;2.6102,-3.9295,0;5.2836,1.1975,0;5.1106,.2126,0;6.2685,1.0245,0;6.0955,.0396,0;-4.1759,-2.9185,0;2.6001,-2.7509,0;

Duplicates CHEMBL5193670

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193670.sdf

Formula	C₃₇H₃₆O₇
MW	592.69
InChIKey	HFBKSWPPVBSQLX-ZZPFTVCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.78
logP	8.057
PSA	110.13
MR	169.25
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.41758
PM7_Total_Energy_ev	-7097.15565
PM7_Electronic_Energy_ev	-68205.02415
PM7_Dipole_Debye	5.19876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	604.76
PM7_COSMO_Volue_cubic_ang	725.95
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.974587533080198
OPENEYE_Name	(2~{R},4~{a}~{R},5~{S},8~{a}~{R})-5-[(~{E})-2-(4-carboxyphenyl)prop-1-enyl]-7-methyl-2-[2-(4-phenoxybenzoyl)oxyethyl]-2,5,8,8~{a}-tetrahydro-1~{H}-naphthalene-4~{a}-carboxylic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)C(=O)OCCC3C=CC4(C(C=C(CC4C3)C)C=C(c5ccc(cc5)C(=O)O)C)C(=O)O
Canonical_SMILES	CC1=C[C@H]([C@]2([C@@H](C1)C[C@H](CCOC(=O)c1ccc(cc1)Oc1ccccc1)C=C2)C(=O)O)/C=C(/c1ccc(cc1)C(=O)O)C
InChI	1/C37H36O7/c1-24-20-30(22-25(2)27-8-10-28(11-9-27)34(38)39)37(36(41)42)18-16-26(23-31(37)21-24)17-19-43-35(40)29-12-14-33(15-13-29)44-32-6-4-3-5-7-32/h3-16,18,20,22,26,30-31H,17,19,21,23H2,1-2H3,(H,38,39)(H,41,42)/f/h38,41H
InChI_3D	1S/C37H36O7/c1-24-20-30(22-25(2)27-8-10-28(11-9-27)34(38)39)37(36(41)42)18-16-26(23-31(37)21-24)17-19-43-35(40)29-12-14-33(15-13-29)44-32-6-4-3-5-7-32/h3-16,18,20,22,26,30-31H,17,19,21,23H2,1-2H3,(H,38,39)(H,41,42)/b25-22+/t26-,30-,31-,37+/m0/s1
AuxInfo	1/1/N:34,35,1,2,3,10,11,4,5,6,7,8,9,12,13,19,36,20,37,21,28,23,29,22,24,31,14,15,16,30,32,17,18,25,26,27,33,38,41,39,40,42,44,43/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(38,39)(41,42)/F:34,35,1,2,3,10,11,4,5,6,7,8,9,12,13,19,36,20,37,21,28,23,29,22,24,31,14,15,16,30,32,17,18,25,26,27,33,41,38,39,42,40,44,43/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;s4d5;s6d7;s8d9;d10s11;s12d13;;d19;;d21;;s14w23;s15;s16;;s22;;s21s23;s19s29;s28s29;s20s27s30s32;s22;s24;s31;s36;d25;d26;d27;s25;s27;s17s18;s26s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s21;s23;s28;s28;s29;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s41;s42;/rC:13.0474,-3.1014,0;12.062,-2.9312,0;13.692,-2.3368,0;-.7157,-2.3118,0;-.4168,-4.0209,0;-1.7059,-2.485,0;-1.407,-4.1941,0;9.4343,1.7207,0;9.134,.0119,0;11.7176,-1.9869,0;13.3476,-1.3925,0;10.4243,1.5467,0;10.1241,-.1621,0;-.0762,-3.0807,0;-2.0566,-3.427,0;8.7942,.9524,0;12.3587,-1.2127,0;10.7742,.6045,0;3.4748,.0022,0;2.6038,-.4989,0;;0,1.0057,0;1.9909,-1.8399,0;1.6476,-2.7791,0;-3.0416,-3.5993,0;7.8092,1.1254,0;1.7352,-1.75,0;.8679,1.5135,0;2.6012,1.5124,0;.8679,-.4978,0;3.4735,1.0079,0;1.7358,1.0057,0;1.7371,0,0;-.8675,1.5032,0;2.2893,-3.5461,0;5.1971,.7051,0;6.182,.532,0;-3.3849,-4.5385,0;7.4667,2.0649,0;.8686,-2.249,0;-3.6833,-2.8324,0;2.6007,-2.2509,0;11.7591,.4314,0;7.1669,.359,0;13.2187,-3.5712,0;11.7414,-3.3149,0;14.1843,-2.4241,0;-.5434,-1.8425,0;-.0954,-4.4039,0;-2.0256,-2.1006,0;-1.5773,-4.6642,0;9.2623,2.1902,0;8.8123,-.3709,0;11.2249,-1.9018,0;13.6699,-1.0102,0;10.7443,1.9309,0;10.294,-.6323,0;3.9078,-.2479,0;2.6037,-.9989,0;-.4327,-.2506,0;2.4835,-1.7538,0;.5458,1.8959,0;1.19,1.8959,0;2.2783,1.8942,0;2.922,1.8959,0;.5468,-.8811,0;3.6445,1.4777,0;2.1697,.7573,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;1.9059,-3.8669,0;2.6728,-3.2252,0;2.6102,-3.9295,0;5.2836,1.1975,0;5.1106,.2126,0;6.2685,1.0245,0;6.0955,.0396,0;-4.1759,-2.9185,0;2.6001,-2.7509,0;
Duplicates	CHEMBL5193670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193670.sdf