CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34756 (11229)

Formula C₁₃H₁₁NO₂

MW 213.24

InChIKey ZWJINEZUASEZBH-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.2014

PSA 49.33

MR 62.945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.79886

PM7_Total_Energy_ev -2521.84378

PM7_Electronic_Energy_ev -15026.60154

PM7_Dipole_Debye 1.30761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 240.12

PM7_COSMO_Volue_cubic_ang 251.36

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.723872781837161

OPENEYE_Name 2-anilinobenzoic acid

SMILES c1ccc(cc1)Nc2ccccc2C(=O)O

Canonical_SMILES OC(=O)c1ccccc1Nc1ccccc1

InChI 1/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)/f/h15H

InChI_3D 1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,11,10,12,13,14,15,16/E:(2,3)(6,7)(15,16)/F:1,3,4,2,5,7,8,6,9,11,10,12,13,14,16,15/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;-.0074,5.7681,0;0,3.7604,0;.8601,5.2706,0;-.0104,6.7681,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;.433,4.0104,0;.4219,7.0194,0;

Duplicates ChEBI34756

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34756.sdf

Formula	C₁₃H₁₁NO₂
MW	213.24
InChIKey	ZWJINEZUASEZBH-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.2014
PSA	49.33
MR	62.945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.79886
PM7_Total_Energy_ev	-2521.84378
PM7_Electronic_Energy_ev	-15026.60154
PM7_Dipole_Debye	1.30761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	240.12
PM7_COSMO_Volue_cubic_ang	251.36
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.723872781837161
OPENEYE_Name	2-anilinobenzoic acid
SMILES	c1ccc(cc1)Nc2ccccc2C(=O)O
Canonical_SMILES	OC(=O)c1ccccc1Nc1ccccc1
InChI	1/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)/f/h15H
InChI_3D	1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,11,10,12,13,14,15,16/E:(2,3)(6,7)(15,16)/F:1,3,4,2,5,7,8,6,9,11,10,12,13,14,16,15/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;-.0074,5.7681,0;0,3.7604,0;.8601,5.2706,0;-.0104,6.7681,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;.433,4.0104,0;.4219,7.0194,0;
Duplicates	ChEBI34756
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34756.sdf