CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29476 (8676)

Formula C₇H₇NO₃

MW 153.14

InChIKey MRBKRZAPGUCWOS-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

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 -0.69

logP 1.2538

PSA 83.55

MR 39.8287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.05253

PM7_Total_Energy_ev -2026.6265

PM7_Electronic_Energy_ev -9411.50682

PM7_Dipole_Debye 2.79065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 173.27

PM7_COSMO_Volue_cubic_ang 170.29

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.654975687372709

OPENEYE_Name 3-amino-4-hydroxy-benzoic acid

SMILES c1cc(c(cc1C(=O)O)N)O

Canonical_SMILES OC(=O)c1ccc(c(c1)N)O

InChI 1/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11/E:(10,11)/F:1,2,3,4,5,6,7,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;.866,-2,0;

Duplicates ChEBI29476

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29476.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	MRBKRZAPGUCWOS-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
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	-0.69
logP	1.2538
PSA	83.55
MR	39.8287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.05253
PM7_Total_Energy_ev	-2026.6265
PM7_Electronic_Energy_ev	-9411.50682
PM7_Dipole_Debye	2.79065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	173.27
PM7_COSMO_Volue_cubic_ang	170.29
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.654975687372709
OPENEYE_Name	3-amino-4-hydroxy-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)N)O
Canonical_SMILES	OC(=O)c1ccc(c(c1)N)O
InChI	1/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11/E:(10,11)/F:1,2,3,4,5,6,7,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;.866,-2,0;
Duplicates	ChEBI29476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29476.sdf