CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00951 (1115)

Formula C₆H₇N₃O

MW 137.14

InChIKey QRXWMOHMRWLFEY-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.7763

PSA 68.01

MR 35.1336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.47742

PM7_Total_Energy_ev -1684.36499

PM7_Electronic_Energy_ev -7819.77625

PM7_Dipole_Debye 1.51962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.343

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 165.8

PM7_COSMO_Volue_cubic_ang 160.51

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 10.343

PM7_Energy_Gap_ev 9.277

PM7_Global_Hardness_ev 4.6385

PM7_Global_Softness_ev 0.21558693543171284

PM7_Chemical_Potential_ev -5.7045

PM7_Electronigativity_ev 5.7045

PM7_Back_Donation_Energy_ev -1.159625

PM7_Electrophilicity_ev 3.5077417537997198

OPENEYE_Name pyridine-4-carbohydrazide

SMILES c1cnccc1C(=O)NN

Canonical_SMILES NNC(=O)c1ccncc1

InChI 1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10/E:(1,2)(3,4)/F:m/E:m/rA:17nCCCCCCNNNOHHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;;s6s8;d6;s1;s2;s3;s4;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;-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;

Duplicates DB00951

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00951.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00951.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00951.sdf

Formula	C₆H₇N₃O
MW	137.14
InChIKey	QRXWMOHMRWLFEY-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.7763
PSA	68.01
MR	35.1336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.47742
PM7_Total_Energy_ev	-1684.36499
PM7_Electronic_Energy_ev	-7819.77625
PM7_Dipole_Debye	1.51962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.343
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	165.8
PM7_COSMO_Volue_cubic_ang	160.51
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	10.343
PM7_Energy_Gap_ev	9.277
PM7_Global_Hardness_ev	4.6385
PM7_Global_Softness_ev	0.21558693543171284
PM7_Chemical_Potential_ev	-5.7045
PM7_Electronigativity_ev	5.7045
PM7_Back_Donation_Energy_ev	-1.159625
PM7_Electrophilicity_ev	3.5077417537997198
OPENEYE_Name	pyridine-4-carbohydrazide
SMILES	c1cnccc1C(=O)NN
Canonical_SMILES	NNC(=O)c1ccncc1
InChI	1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10/E:(1,2)(3,4)/F:m/E:m/rA:17nCCCCCCNNNOHHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;;s6s8;d6;s1;s2;s3;s4;s8;s8;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-1,0;0,2.0104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;-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;
Duplicates	DB00951
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00951.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00951.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00951.sdf