CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195425 (108510)

Formula C₇H₈N₂O₂

MW 152.15

InChIKey ZMZGIVVRBMFZSG-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 -0.16

logP 1.0869

PSA 75.35

MR 39.3616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.97123

PM7_Total_Energy_ev -1930.15805

PM7_Electronic_Energy_ev -9203.90834

PM7_Dipole_Debye 2.28659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 180.07

PM7_COSMO_Volue_cubic_ang 176.22

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 9.108

PM7_Global_Hardness_ev 4.554

PM7_Global_Softness_ev 0.21958717610891523

PM7_Chemical_Potential_ev -5.15

PM7_Electronigativity_ev 5.15

PM7_Back_Donation_Energy_ev -1.1385

PM7_Electrophilicity_ev 2.9120004391743524

OPENEYE_Name 4-hydroxybenzohydrazide

SMILES c1cc(ccc1C(=O)NN)O

Canonical_SMILES NNC(=O)c1ccc(cc1)O

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10/E:(1,2)(3,4)/F:m/E:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7s8;d7;s6;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;0,-1,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-2.75,0;.433,-2.75,0;1.299,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI195425

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195425.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195425.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195425.sdf

Formula	C₇H₈N₂O₂
MW	152.15
InChIKey	ZMZGIVVRBMFZSG-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	-0.16
logP	1.0869
PSA	75.35
MR	39.3616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.97123
PM7_Total_Energy_ev	-1930.15805
PM7_Electronic_Energy_ev	-9203.90834
PM7_Dipole_Debye	2.28659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	180.07
PM7_COSMO_Volue_cubic_ang	176.22
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	9.108
PM7_Global_Hardness_ev	4.554
PM7_Global_Softness_ev	0.21958717610891523
PM7_Chemical_Potential_ev	-5.15
PM7_Electronigativity_ev	5.15
PM7_Back_Donation_Energy_ev	-1.1385
PM7_Electrophilicity_ev	2.9120004391743524
OPENEYE_Name	4-hydroxybenzohydrazide
SMILES	c1cc(ccc1C(=O)NN)O
Canonical_SMILES	NNC(=O)c1ccc(cc1)O
InChI	1/C7H8N2O2/c8-9-7(11)5-1-3-6(10)4-2-5/h1-4,10H,8H2,(H,9,11)/f/h9H
InChI_3D	1S/C7H8N2O2/c8-9-7(11)5-1-3-6(10)4-2-5/h1-4,10H,8H2,(H,9,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10/E:(1,2)(3,4)/F:m/E:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7s8;d7;s6;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;0,-1,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-2.75,0;.433,-2.75,0;1.299,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI195425
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195425.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195425.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195425.sdf