CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194602 (107775)

Formula C₈H₉NO₂

MW 151.16

InChIKey RPGKFFKUTVJVPY-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

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 0.83

logP 1.8566

PSA 63.32

MR 42.7717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.71375

PM7_Total_Energy_ev -1881.66377

PM7_Electronic_Energy_ev -9309.71138

PM7_Dipole_Debye 2.16671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 180.23

PM7_COSMO_Volue_cubic_ang 178.83

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.4931536890170634

OPENEYE_Name 2-amino-4-methyl-benzoic acid

SMILES c1cc(cc(c1C(=O)O)N)C

Canonical_SMILES Cc1ccc(c(c1)N)C(=O)O

InChI 1/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)

AuxInfo 1/1/N:8,2,1,3,5,4,6,7,9,10,11/E:(10,11)/F:8,2,1,3,5,4,6,7,9,11,10/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.433,3.2604,0;.433,3.2604,0;-3.0333,1.7463,0;

Duplicates ChEBI194602

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194602.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	RPGKFFKUTVJVPY-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
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	0.83
logP	1.8566
PSA	63.32
MR	42.7717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.71375
PM7_Total_Energy_ev	-1881.66377
PM7_Electronic_Energy_ev	-9309.71138
PM7_Dipole_Debye	2.16671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	180.23
PM7_COSMO_Volue_cubic_ang	178.83
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.4931536890170634
OPENEYE_Name	2-amino-4-methyl-benzoic acid
SMILES	c1cc(cc(c1C(=O)O)N)C
Canonical_SMILES	Cc1ccc(c(c1)N)C(=O)O
InChI	1/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,2,1,3,5,4,6,7,9,10,11/E:(10,11)/F:8,2,1,3,5,4,6,7,9,11,10/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;s6;d7;s7;s1;s2;s3;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.433,3.2604,0;.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	ChEBI194602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194602.sdf