CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38454 (12334)

Formula C₇H₈N₂O

MW 136.15

InChIKey WARCRYXKINZHGQ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.3813

PSA 55.12

MR 37.3386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.13397

PM7_Total_Energy_ev -1634.70186

PM7_Electronic_Energy_ev -7741.21085

PM7_Dipole_Debye 2.84641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 170.57

PM7_COSMO_Volue_cubic_ang 165.5

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 9.415

PM7_Global_Hardness_ev 4.7075

PM7_Global_Softness_ev 0.21242697822623474

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -1.176875

PM7_Electrophilicity_ev 3.010053345724907

OPENEYE_Name benzohydrazide

SMILES c1ccc(cc1)C(=O)NN

Canonical_SMILES NNC(=O)c1ccccc1

InChI 1/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)/f/h9H

InChI_3D 1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;d7;s1;s2;s3;s4;s5;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.7604,0;-.433,4.7604,0;-1.299,3.2604,0;

Duplicates ChEBI38454

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38454.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38454.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38454.sdf

Formula	C₇H₈N₂O
MW	136.15
InChIKey	WARCRYXKINZHGQ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.3813
PSA	55.12
MR	37.3386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.13397
PM7_Total_Energy_ev	-1634.70186
PM7_Electronic_Energy_ev	-7741.21085
PM7_Dipole_Debye	2.84641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	170.57
PM7_COSMO_Volue_cubic_ang	165.5
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	9.415
PM7_Global_Hardness_ev	4.7075
PM7_Global_Softness_ev	0.21242697822623474
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-1.176875
PM7_Electrophilicity_ev	3.010053345724907
OPENEYE_Name	benzohydrazide
SMILES	c1ccc(cc1)C(=O)NN
Canonical_SMILES	NNC(=O)c1ccccc1
InChI	1/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)/F:m/E:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;d7;s1;s2;s3;s4;s5;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.7604,0;-.433,4.7604,0;-1.299,3.2604,0;
Duplicates	ChEBI38454
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38454.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38454.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38454.sdf