CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16116 (5403)

Formula C₈H₉NO₃

MW 167.16

InChIKey OYZONAXDAWHDMN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 1.5622

PSA 83.55

MR 44.7947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.9515

PM7_Total_Energy_ev -2176.86306

PM7_Electronic_Energy_ev -11050.79435

PM7_Dipole_Debye 2.86082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 186.82

PM7_COSMO_Volue_cubic_ang 188.05

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.5706122682245365

OPENEYE_Name 2-amino-3-hydroxy-4-methyl-benzoic acid

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

Canonical_SMILES OC(=O)c1ccc(c(c1N)O)C

InChI 1/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)

AuxInfo 1/1/N:8,2,1,4,3,5,6,7,9,11,10,12/E:(11,12)/F:8,2,1,4,3,5,6,7,9,11,12,10/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;d7;s6;s7;s1;s2;s8;s8;s8;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;

Duplicates ChEBI16116

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16116.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	OYZONAXDAWHDMN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	1.5622
PSA	83.55
MR	44.7947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.9515
PM7_Total_Energy_ev	-2176.86306
PM7_Electronic_Energy_ev	-11050.79435
PM7_Dipole_Debye	2.86082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	186.82
PM7_COSMO_Volue_cubic_ang	188.05
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.5706122682245365
OPENEYE_Name	2-amino-3-hydroxy-4-methyl-benzoic acid
SMILES	c1cc(c(c(c1C(=O)O)N)O)C
Canonical_SMILES	OC(=O)c1ccc(c(c1N)O)C
InChI	1/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)
AuxInfo	1/1/N:8,2,1,4,3,5,6,7,9,11,10,12/E:(11,12)/F:8,2,1,4,3,5,6,7,9,11,12,10/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;d7;s6;s7;s1;s2;s8;s8;s8;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;
Duplicates	ChEBI16116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16116.sdf