CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100768 (811)

Formula C₉H₁₀O₂

MW 150.18

InChIKey ZQVKTHRQIXSMGY-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 1.62

logP 1.9472

PSA 37.3

MR 43.1743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.23282

PM7_Total_Energy_ev -1831.51007

PM7_Electronic_Energy_ev -9055.94352

PM7_Dipole_Debye 2.95264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 188.68

PM7_COSMO_Volue_cubic_ang 189.52

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -5.299

PM7_Electronigativity_ev 5.299

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 3.0005771532378716

OPENEYE_Name 4-ethylbenzoic acid

SMILES c1cc(ccc1C(=O)O)CC

Canonical_SMILES CCc1ccc(cc1)C(=O)O

InChI 1/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

AuxInfo 1/1/N:8,9,3,4,1,2,6,5,7,10,11/E:(3,4)(5,6)(10,11)/F:8,9,3,4,1,2,6,5,7,11,10/E:(3,4)(5,6)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;0,3.5104,0;.5,3.0104,0;.866,-2,0;

Duplicates CHEMBL100768

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100768.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	ZQVKTHRQIXSMGY-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	1.62
logP	1.9472
PSA	37.3
MR	43.1743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.23282
PM7_Total_Energy_ev	-1831.51007
PM7_Electronic_Energy_ev	-9055.94352
PM7_Dipole_Debye	2.95264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	188.68
PM7_COSMO_Volue_cubic_ang	189.52
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-5.299
PM7_Electronigativity_ev	5.299
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	3.0005771532378716
OPENEYE_Name	4-ethylbenzoic acid
SMILES	c1cc(ccc1C(=O)O)CC
Canonical_SMILES	CCc1ccc(cc1)C(=O)O
InChI	1/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,9,3,4,1,2,6,5,7,10,11/E:(3,4)(5,6)(10,11)/F:8,9,3,4,1,2,6,5,7,11,10/E:(3,4)(5,6)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;0,3.5104,0;.5,3.0104,0;.866,-2,0;
Duplicates	CHEMBL100768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100768.sdf