CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106761 (7163)

Formula C₁₃H₁₁NO₂

MW 213.24

InChIKey ZSFKODANZQVHCK-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 -41.95693

PM7_Total_Energy_ev -2522.15711

PM7_Electronic_Energy_ev -14482.60134

PM7_Dipole_Debye 4.94148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 244.24

PM7_COSMO_Volue_cubic_ang 253.69

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.615

PM7_Electronigativity_ev 4.615

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.7152250127485975

OPENEYE_Name 4-(4-aminophenyl)benzoic acid

SMILES c1cc(ccc1c2ccc(cc2)N)C(=O)O

Canonical_SMILES Nc1ccc(cc1)c1ccc(cc1)C(=O)O

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

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

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(15,16)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,14,16,15/E:(1,2)(3,4)(5,6)(7,8)/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;.433,-4.2604,0;-.433,-4.2604,0;-.866,4.0104,0;

Duplicates CHEMBL106761

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106761.sdf

Formula	C₁₃H₁₁NO₂
MW	213.24
InChIKey	ZSFKODANZQVHCK-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	-41.95693
PM7_Total_Energy_ev	-2522.15711
PM7_Electronic_Energy_ev	-14482.60134
PM7_Dipole_Debye	4.94148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	244.24
PM7_COSMO_Volue_cubic_ang	253.69
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.615
PM7_Electronigativity_ev	4.615
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.7152250127485975
OPENEYE_Name	4-(4-aminophenyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)N)C(=O)O
Canonical_SMILES	Nc1ccc(cc1)c1ccc(cc1)C(=O)O
InChI	1/C13H11NO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,14H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H11NO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,14H2,(H,15,16)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(15,16)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,14,16,15/E:(1,2)(3,4)(5,6)(7,8)/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;.433,-4.2604,0;-.433,-4.2604,0;-.866,4.0104,0;
Duplicates	CHEMBL106761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106761.sdf