CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25618 (7504)

Formula C₇H₇NO₃

MW 153.14

InChIKey JKRIWPXSEMPTNP-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.2589

PSA 69.56

MR 38.6295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.6611

PM7_Total_Energy_ev -2025.03095

PM7_Electronic_Energy_ev -9533.62701

PM7_Dipole_Debye 1.52387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 172.51

PM7_COSMO_Volue_cubic_ang 169.71

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 2.6828263940520447

OPENEYE_Name 2-(hydroxyamino)benzoic acid

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

Canonical_SMILES ONc1ccccc1C(=O)O

InChI 1/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)/f/h9H

InChI_3D 1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(9,10)/F:1,2,3,4,5,6,7,8,10,9,11/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s7;s8;s1;s2;s3;s4;s8;s10;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;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.433,3.2604,0;2.1717,3.2489,0;-.866,4.0104,0;

Duplicates ChEBI25618

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25618.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	JKRIWPXSEMPTNP-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.2589
PSA	69.56
MR	38.6295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.6611
PM7_Total_Energy_ev	-2025.03095
PM7_Electronic_Energy_ev	-9533.62701
PM7_Dipole_Debye	1.52387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	172.51
PM7_COSMO_Volue_cubic_ang	169.71
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	2.6828263940520447
OPENEYE_Name	2-(hydroxyamino)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NO
Canonical_SMILES	ONc1ccccc1C(=O)O
InChI	1/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)/f/h9H
InChI_3D	1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(9,10)/F:1,2,3,4,5,6,7,8,10,9,11/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s7;s8;s1;s2;s3;s4;s8;s10;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;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.433,3.2604,0;2.1717,3.2489,0;-.866,4.0104,0;
Duplicates	ChEBI25618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25618.sdf