CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111877 (12970)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey NEGFNJRAUMCZMY-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.4508

PSA 40.54

MR 47.6083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.28415

PM7_Total_Energy_ev -2030.61085

PM7_Electronic_Energy_ev -10686.42122

PM7_Dipole_Debye 3.65125

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.087

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 200.02

PM7_COSMO_Volue_cubic_ang 202.55

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.087

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 2.364074132080397

OPENEYE_Name 3-(dimethylamino)benzoic acid

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

Canonical_SMILES CN(c1cccc(c1)C(=O)O)C

InChI 1/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(1,2)(11,12)/F:8,9,1,2,3,4,5,6,7,10,12,11/E:(1,2)/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s6s8s9;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;3.0322,.2444,0;

Duplicates CHEMBL111877

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111877.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111877.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111877.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	NEGFNJRAUMCZMY-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.4508
PSA	40.54
MR	47.6083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.28415
PM7_Total_Energy_ev	-2030.61085
PM7_Electronic_Energy_ev	-10686.42122
PM7_Dipole_Debye	3.65125
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.087
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	200.02
PM7_COSMO_Volue_cubic_ang	202.55
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.087
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	2.364074132080397
OPENEYE_Name	3-(dimethylamino)benzoic acid
SMILES	c1cc(cc(c1)N(C)C)C(=O)O
Canonical_SMILES	CN(c1cccc(c1)C(=O)O)C
InChI	1/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(1,2)(11,12)/F:8,9,1,2,3,4,5,6,7,10,12,11/E:(1,2)/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;s6s8s9;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;3.0322,.2444,0;
Duplicates	CHEMBL111877
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111877.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111877.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111877.sdf