CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108320 (8879)

Formula C₁₃H₁₁NO₂

MW 213.24

InChIKey QUVFHVHLCFFINS-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.2152

PSA 63.32

MR 63.2417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.64421

PM7_Total_Energy_ev -2522.13988

PM7_Electronic_Energy_ev -14547.80281

PM7_Dipole_Debye 4.02277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 244.12

PM7_COSMO_Volue_cubic_ang 254.36

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 2.864871985815603

OPENEYE_Name 4-(3-aminophenyl)benzoic acid

SMILES c1cc(cc(c1)N)c2ccc(cc2)C(=O)O

Canonical_SMILES Nc1cccc(c1)c1ccc(cc1)C(=O)O

InChI 1/C13H11NO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,14H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H11NO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,14H2,(H,15,16)

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,9,11,10,12,13,14,15,16/E:(4,5)(6,7)(15,16)/F:1,2,7,3,4,5,6,8,9,11,10,12,13,14,16,15/E:(4,5)(6,7)/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;4.3377,-1.5127,0;0,3.0104,0;4.3362,-2.5127,0;5.2044,-1.014,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;5.6371,-1.2646,0;

Duplicates CHEMBL108320

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108320.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108320.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108320.sdf

Formula	C₁₃H₁₁NO₂
MW	213.24
InChIKey	QUVFHVHLCFFINS-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.2152
PSA	63.32
MR	63.2417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.64421
PM7_Total_Energy_ev	-2522.13988
PM7_Electronic_Energy_ev	-14547.80281
PM7_Dipole_Debye	4.02277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	244.12
PM7_COSMO_Volue_cubic_ang	254.36
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	2.864871985815603
OPENEYE_Name	4-(3-aminophenyl)benzoic acid
SMILES	c1cc(cc(c1)N)c2ccc(cc2)C(=O)O
Canonical_SMILES	Nc1cccc(c1)c1ccc(cc1)C(=O)O
InChI	1/C13H11NO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H11NO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,14H2,(H,15,16)
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,9,11,10,12,13,14,15,16/E:(4,5)(6,7)(15,16)/F:1,2,7,3,4,5,6,8,9,11,10,12,13,14,16,15/E:(4,5)(6,7)/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;4.3377,-1.5127,0;0,3.0104,0;4.3362,-2.5127,0;5.2044,-1.014,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;5.6371,-1.2646,0;
Duplicates	CHEMBL108320
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108320.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108320.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108320.sdf