CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111269 (12257)

Formula C₂₀H₂₄O₂

MW 296.41

InChIKey SOZOISFSFXWBDP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 4.855

PSA 37.3

MR 91.4748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.0967

PM7_Total_Energy_ev -3372.06079

PM7_Electronic_Energy_ev -23593.16047

PM7_Dipole_Debye 1.52845

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 367.88

PM7_COSMO_Volue_cubic_ang 398.86

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 9.438

PM7_Global_Hardness_ev 4.719

PM7_Global_Softness_ev 0.21190930281839374

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.17975

PM7_Electrophilicity_ev 2.193526170798898

OPENEYE_Name 7-(4-benzylphenyl)heptanoic acid

SMILES c1ccc(cc1)Cc2ccc(cc2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccccc1

InChI 1/C20H24O2/c21-20(22)11-7-2-1-4-8-17-12-14-19(15-13-17)16-18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,1-2,4,7-8,11,16H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H24O2/c21-20(22)11-7-2-1-4-8-17-12-14-19(15-13-17)16-18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,1-2,4,7-8,11,16H2,(H,21,22)

AuxInfo 1/1/N:19,20,1,17,2,3,18,15,4,5,16,8,9,6,7,14,12,10,11,13,21,22/E:(5,6)(9,10)(12,13)(14,15)(21,22)/F:19,20,1,17,2,3,18,15,4,5,16,8,9,6,7,14,12,10,11,13,22,21/E:(5,6)(9,10)(12,13)(14,15)/rA:46nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;s12;s13;s15;s16;s17;s18s19;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;0,13.0208,0;0,3.0104,0;0,7.0208,0;0,12.0208,0;0,8.0208,0;0,11.0208,0;0,9.0208,0;0,10.0208,0;.866,13.5208,0;-.866,13.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-.5,3.0104,0;.5,3.0104,0;-.5,7.0208,0;.5,7.0208,0;.5,12.0208,0;-.5,12.0208,0;-.5,8.0208,0;.5,8.0208,0;.5,11.0208,0;-.5,11.0208,0;-.5,9.0208,0;.5,9.0208,0;.5,10.0208,0;-.5,10.0208,0;-.866,14.0208,0;

Duplicates CHEMBL111269

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111269.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111269.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111269.sdf

Formula	C₂₀H₂₄O₂
MW	296.41
InChIKey	SOZOISFSFXWBDP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	4.855
PSA	37.3
MR	91.4748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.0967
PM7_Total_Energy_ev	-3372.06079
PM7_Electronic_Energy_ev	-23593.16047
PM7_Dipole_Debye	1.52845
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	367.88
PM7_COSMO_Volue_cubic_ang	398.86
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	9.438
PM7_Global_Hardness_ev	4.719
PM7_Global_Softness_ev	0.21190930281839374
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.17975
PM7_Electrophilicity_ev	2.193526170798898
OPENEYE_Name	7-(4-benzylphenyl)heptanoic acid
SMILES	c1ccc(cc1)Cc2ccc(cc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccccc1
InChI	1/C20H24O2/c21-20(22)11-7-2-1-4-8-17-12-14-19(15-13-17)16-18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,1-2,4,7-8,11,16H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H24O2/c21-20(22)11-7-2-1-4-8-17-12-14-19(15-13-17)16-18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,1-2,4,7-8,11,16H2,(H,21,22)
AuxInfo	1/1/N:19,20,1,17,2,3,18,15,4,5,16,8,9,6,7,14,12,10,11,13,21,22/E:(5,6)(9,10)(12,13)(14,15)(21,22)/F:19,20,1,17,2,3,18,15,4,5,16,8,9,6,7,14,12,10,11,13,22,21/E:(5,6)(9,10)(12,13)(14,15)/rA:46nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;s12;s13;s15;s16;s17;s18s19;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;0,13.0208,0;0,3.0104,0;0,7.0208,0;0,12.0208,0;0,8.0208,0;0,11.0208,0;0,9.0208,0;0,10.0208,0;.866,13.5208,0;-.866,13.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-.5,3.0104,0;.5,3.0104,0;-.5,7.0208,0;.5,7.0208,0;.5,12.0208,0;-.5,12.0208,0;-.5,8.0208,0;.5,8.0208,0;.5,11.0208,0;-.5,11.0208,0;-.5,9.0208,0;.5,9.0208,0;.5,10.0208,0;-.5,10.0208,0;-.866,14.0208,0;
Duplicates	CHEMBL111269
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111269.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111269.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111269.sdf