CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08668_s0 (8292)

Formula C₁₀H₈N₆O₂

MW 244.21

InChIKey MBYHOWWAJOLPNG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 0.7167

PSA 134.11

MR 72.5814

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.75915

PM7_Total_Energy_ev -3039.53614

PM7_Electronic_Energy_ev -17700.52252

PM7_Dipole_Debye 4.52602

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -2.555

PM7_COSMO_Area_square_ang 258.44

PM7_COSMO_Volue_cubic_ang 266.46

PM7_Electron_Affinity_ev 2.555

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 6.814

PM7_Global_Hardness_ev 3.407

PM7_Global_Softness_ev 0.293513354857646

PM7_Chemical_Potential_ev -5.962

PM7_Electronigativity_ev 5.962

PM7_Back_Donation_Energy_ev -0.85175

PM7_Electrophilicity_ev 5.216531259172292

OPENEYE_Name 3-[2-(3,5-diiminopyrazol-4-ylidene)hydrazino]benzoic acid

SMILES c1cc(cc(c1)NN=c2c(=N)nnc2=N)C(=O)O

Canonical_SMILES N=C1N=NC(=N)/C/1=NNc1cccc(c1)C(=O)O

InChI 1/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11-13H,(H,17,18)/f/h17H

InChI_3D 1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11-13H,(H,17,18)/b11-8-,12-9+,14-7+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,16,15,11,12,17,18/E:(8,9)(11,12)(15,16)(17,18)/F:1,2,3,4,5,6,7,8,9,10,13,14,16,15,11,12,18,17/E:(8,9)(11,12)(15,16)/rA:26nCCCCCCCCCCNNNNNNOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s5;s8;s9d11;w8;w9;d7;s6s15;d10;s10;s1;s2;s3;s4;s13;s14;s16;s18;/rC:-2.3642,-3.2425,0;-1.956,-4.1555,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.9619,-4.2642,0;-.7722,-2.5306,0;;1.0015,0,0;-.3065,.9518,0;-.5577,-5.1789,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.5888,-.8082,0;-.1833,-1.7223,0;-1.1477,-5.9862,0;.4366,-5.2861,0;-2.8614,-3.1903,0;-2.2504,-4.5596,0;-1.9764,-1.9737,0;.1271,-3.5061,0;2.0856,-.7581,0;-1.6291,.9257,0;.3139,-1.7752,0;.6387,-5.7435,0;

Duplicates DB08668_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08668_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08668_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08668_s0.sdf

Formula	C₁₀H₈N₆O₂
MW	244.21
InChIKey	MBYHOWWAJOLPNG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	0.7167
PSA	134.11
MR	72.5814
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.75915
PM7_Total_Energy_ev	-3039.53614
PM7_Electronic_Energy_ev	-17700.52252
PM7_Dipole_Debye	4.52602
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-2.555
PM7_COSMO_Area_square_ang	258.44
PM7_COSMO_Volue_cubic_ang	266.46
PM7_Electron_Affinity_ev	2.555
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	6.814
PM7_Global_Hardness_ev	3.407
PM7_Global_Softness_ev	0.293513354857646
PM7_Chemical_Potential_ev	-5.962
PM7_Electronigativity_ev	5.962
PM7_Back_Donation_Energy_ev	-0.85175
PM7_Electrophilicity_ev	5.216531259172292
OPENEYE_Name	3-[2-(3,5-diiminopyrazol-4-ylidene)hydrazino]benzoic acid
SMILES	c1cc(cc(c1)NN=c2c(=N)nnc2=N)C(=O)O
Canonical_SMILES	N=C1N=NC(=N)/C/1=NNc1cccc(c1)C(=O)O
InChI	1/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11-13H,(H,17,18)/f/h17H
InChI_3D	1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11-13H,(H,17,18)/b11-8-,12-9+,14-7+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,16,15,11,12,17,18/E:(8,9)(11,12)(15,16)(17,18)/F:1,2,3,4,5,6,7,8,9,10,13,14,16,15,11,12,18,17/E:(8,9)(11,12)(15,16)/rA:26nCCCCCCCCCCNNNNNNOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s5;s8;s9d11;w8;w9;d7;s6s15;d10;s10;s1;s2;s3;s4;s13;s14;s16;s18;/rC:-2.3642,-3.2425,0;-1.956,-4.1555,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.9619,-4.2642,0;-.7722,-2.5306,0;;1.0015,0,0;-.3065,.9518,0;-.5577,-5.1789,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.5888,-.8082,0;-.1833,-1.7223,0;-1.1477,-5.9862,0;.4366,-5.2861,0;-2.8614,-3.1903,0;-2.2504,-4.5596,0;-1.9764,-1.9737,0;.1271,-3.5061,0;2.0856,-.7581,0;-1.6291,.9257,0;.3139,-1.7752,0;.6387,-5.7435,0;
Duplicates	DB08668_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08668_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08668_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08668_s0.sdf