CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109935_p0 (10715)

Formula C₇H₆N₈

MW 202.18

InChIKey VXNSAHASTLPNGN-NIABAIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP -0.0201

PSA 111.82

MR 49.3411

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.03151

PM7_Total_Energy_ev -2427.08251

PM7_Electronic_Energy_ev -13373.04071

PM7_Dipole_Debye 1.91334

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 214.54

PM7_COSMO_Volue_cubic_ang 213.76

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 2.82530631359852

OPENEYE_Name 5-[2-(1~{H}-imidazol-2-yl)-1~{H}-imidazol-4-yl]-2~{H}-tetrazole

SMILES c1c[nH]c(n1)c2nc(c[nH]2)c3nn[nH]n3

Canonical_SMILES c1cnc([nH]1)c1[nH]cc(n1)c1n[nH]nn1

InChI 1/C7H6N8/c1-2-9-6(8-1)7-10-3-4(11-7)5-12-14-15-13-5/h1-3H,(H,8,9)(H,10,11)(H,12,13,14,15)/f/h8,10,14H

InChI_3D 1S/C7H6N8/c1-2-9-6(8-1)7-10-3-4(11-7)5-12-14-15-13-5/h1-3H,(H,8,9)(H,10,11)(H,12,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15/E:(1,2)(8,9)(12,13)(14,15)/F:2,1,3,4,5,6,7,13,8,14,9,11,10,15,12/rA:21nCCCCCCCNNNNNNNNHHHHHH/rB:d1;;d3;s4;;s6;s1d6;s4d7;s5;d5;d10;s2s6;s3s7;s11s12;s1;s2;s3;s13;s14;s15;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;4.1665,3.0198,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;2.5763,2.2116,0;5.1665,3.0154,0;3.8557,3.9707,0;5.4777,3.9673,0;.5007,1.5426,0;3.077,.669,0;4.6698,4.5594,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;.4999,2.0426,0;3.0777,.169,0;4.6714,5.0594,0;

Duplicates CHEMBL109935_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109935_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109935_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109935_p0.sdf

Formula	C₇H₆N₈
MW	202.18
InChIKey	VXNSAHASTLPNGN-NIABAIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	-0.0201
PSA	111.82
MR	49.3411
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.03151
PM7_Total_Energy_ev	-2427.08251
PM7_Electronic_Energy_ev	-13373.04071
PM7_Dipole_Debye	1.91334
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	214.54
PM7_COSMO_Volue_cubic_ang	213.76
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	2.82530631359852
OPENEYE_Name	5-[2-(1~{H}-imidazol-2-yl)-1~{H}-imidazol-4-yl]-2~{H}-tetrazole
SMILES	c1c[nH]c(n1)c2nc(c[nH]2)c3nn[nH]n3
Canonical_SMILES	c1cnc([nH]1)c1[nH]cc(n1)c1n[nH]nn1
InChI	1/C7H6N8/c1-2-9-6(8-1)7-10-3-4(11-7)5-12-14-15-13-5/h1-3H,(H,8,9)(H,10,11)(H,12,13,14,15)/f/h8,10,14H
InChI_3D	1S/C7H6N8/c1-2-9-6(8-1)7-10-3-4(11-7)5-12-14-15-13-5/h1-3H,(H,8,9)(H,10,11)(H,12,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15/E:(1,2)(8,9)(12,13)(14,15)/F:2,1,3,4,5,6,7,13,8,14,9,11,10,15,12/rA:21nCCCCCCCNNNNNNNNHHHHHH/rB:d1;;d3;s4;;s6;s1d6;s4d7;s5;d5;d10;s2s6;s3s7;s11s12;s1;s2;s3;s13;s14;s15;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;4.1665,3.0198,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;2.5763,2.2116,0;5.1665,3.0154,0;3.8557,3.9707,0;5.4777,3.9673,0;.5007,1.5426,0;3.077,.669,0;4.6698,4.5594,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;.4999,2.0426,0;3.0777,.169,0;4.6714,5.0594,0;
Duplicates	CHEMBL109935_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109935_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109935_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109935_p0.sdf