CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184386 (99112)

Formula C₇H₇NO₄

MW 169.14

InChIKey GBAYSGRTRJSJIK-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 0.9594

PSA 103.78

MR 41.8517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.06482

PM7_Total_Energy_ev -2322.03814

PM7_Electronic_Energy_ev -11265.01562

PM7_Dipole_Debye 2.59801

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.224

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 178.12

PM7_COSMO_Volue_cubic_ang 176.87

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.224

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 2.7062782803913685

OPENEYE_Name 3-amino-2,4-dihydroxy-benzoic acid

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

Canonical_SMILES OC(=O)c1ccc(c(c1O)N)O

InChI 1/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,10,11,9,12/E:(11,12)/F:1,2,3,5,4,6,7,8,10,11,12,9/rA:19nCCCCCCCNOOOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;s4;d7;s5;s6;s7;s1;s2;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates ChEBI184386

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184386.sdf

Formula	C₇H₇NO₄
MW	169.14
InChIKey	GBAYSGRTRJSJIK-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	0.9594
PSA	103.78
MR	41.8517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.06482
PM7_Total_Energy_ev	-2322.03814
PM7_Electronic_Energy_ev	-11265.01562
PM7_Dipole_Debye	2.59801
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.224
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	178.12
PM7_COSMO_Volue_cubic_ang	176.87
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.224
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	2.7062782803913685
OPENEYE_Name	3-amino-2,4-dihydroxy-benzoic acid
SMILES	c1cc(c(c(c1C(=O)O)O)N)O
Canonical_SMILES	OC(=O)c1ccc(c(c1O)N)O
InChI	1/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,10,11,9,12/E:(11,12)/F:1,2,3,5,4,6,7,8,10,11,12,9/rA:19nCCCCCCCNOOOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;s4;d7;s5;s6;s7;s1;s2;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	ChEBI184386
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184386.sdf