CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190963 (104833)

Formula C₇H₈N₂O₂

MW 152.15

InChIKey VMKPDXOZTSISIW-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.3599

PSA 75.35

MR 39.7651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.94516

PM7_Total_Energy_ev -1929.54614

PM7_Electronic_Energy_ev -9406.707

PM7_Dipole_Debye 2.47749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 176.04

PM7_COSMO_Volue_cubic_ang 173.42

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.6098774722624216

OPENEYE_Name 2-aminobenzenecarbohydroxamic acid

SMILES c1ccc(c(c1)C(=O)NO)N

Canonical_SMILES ONC(=O)c1ccccc1N

InChI 1/C7H8N2O2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,8H2,(H,9,10)/f/h9H

InChI_3D 1S/C7H8N2O2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,8H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;d7;s9;s1;s2;s3;s4;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;3.467,1.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;2.5981,.9976,0;3.8993,1.7438,0;

Duplicates ChEBI190963

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190963.sdf

Formula	C₇H₈N₂O₂
MW	152.15
InChIKey	VMKPDXOZTSISIW-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.3599
PSA	75.35
MR	39.7651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.94516
PM7_Total_Energy_ev	-1929.54614
PM7_Electronic_Energy_ev	-9406.707
PM7_Dipole_Debye	2.47749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	176.04
PM7_COSMO_Volue_cubic_ang	173.42
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.6098774722624216
OPENEYE_Name	2-aminobenzenecarbohydroxamic acid
SMILES	c1ccc(c(c1)C(=O)NO)N
Canonical_SMILES	ONC(=O)c1ccccc1N
InChI	1/C7H8N2O2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H8N2O2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,8H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;d7;s9;s1;s2;s3;s4;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;3.467,1.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;2.5981,.9976,0;3.8993,1.7438,0;
Duplicates	ChEBI190963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190963.sdf