CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05939 (5602)

Formula C₇H₈N₆

MW 176.18

InChIKey LTQYSJKGRPGMPO-MLRYSLRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 0.0785

PSA 83.14

MR 44.3844

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.29365

PM7_Total_Energy_ev -2081.64179

PM7_Electronic_Energy_ev -11470.40895

PM7_Dipole_Debye 2.5966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 193.6

PM7_COSMO_Volue_cubic_ang 194.67

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 9.049

PM7_Global_Hardness_ev 4.5245

PM7_Global_Softness_ev 0.22101889711570338

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.131125

PM7_Electrophilicity_ev 2.7335288153387114

OPENEYE_Name 3-(2~{H}-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

SMILES c12c(n[nH]c1CCC2)c3nn[nH]n3

Canonical_SMILES n1[nH]nc(n1)c1n[nH]c2c1CCC2

InChI 1/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13)/f/h8,12H

InChI_3D 1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13)

AuxInfo 1/1/N:7,5,6,1,3,2,4,12,8,9,10,11,13/E:(10,11)(12,13)/F:7,5,6,1,3,2,4,12,8,10,9,13,11/rA:21nCCCCCCCNNNNNNHHHHHHHH/rB:s1;d1;s2;s1;s3;s5s6;d2;s4;d4;d9;s3s8;s10s11;s5;s5;s6;s6;s7;s7;s12;s13;/rC:1.5368,-.5071,0;2.4863,-.821,0;1.5414,.493,0;2.7904,-1.7736,0;.5843,-.8117,0;.5917,.8064,0;;3.0784,-.0148,0;2.196,-2.5778,0;3.7413,-2.0847,0;2.7801,-3.3913,0;2.4946,.7971,0;3.7352,-3.0894,0;.7856,-1.2694,0;.1502,-1.0598,0;.1599,1.0584,0;.7972,1.2622,0;-.3731,-.3329,0;-.37,.3363,0;2.6515,1.2718,0;4.1376,-3.3861,0;

Duplicates DB05939

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05939.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05939.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05939.sdf

Formula	C₇H₈N₆
MW	176.18
InChIKey	LTQYSJKGRPGMPO-MLRYSLRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	0.0785
PSA	83.14
MR	44.3844
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.29365
PM7_Total_Energy_ev	-2081.64179
PM7_Electronic_Energy_ev	-11470.40895
PM7_Dipole_Debye	2.5966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	193.6
PM7_COSMO_Volue_cubic_ang	194.67
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	9.049
PM7_Global_Hardness_ev	4.5245
PM7_Global_Softness_ev	0.22101889711570338
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.131125
PM7_Electrophilicity_ev	2.7335288153387114
OPENEYE_Name	3-(2~{H}-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILES	c12c(n[nH]c1CCC2)c3nn[nH]n3
Canonical_SMILES	n1[nH]nc(n1)c1n[nH]c2c1CCC2
InChI	1/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13)/f/h8,12H
InChI_3D	1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13)
AuxInfo	1/1/N:7,5,6,1,3,2,4,12,8,9,10,11,13/E:(10,11)(12,13)/F:7,5,6,1,3,2,4,12,8,10,9,13,11/rA:21nCCCCCCCNNNNNNHHHHHHHH/rB:s1;d1;s2;s1;s3;s5s6;d2;s4;d4;d9;s3s8;s10s11;s5;s5;s6;s6;s7;s7;s12;s13;/rC:1.5368,-.5071,0;2.4863,-.821,0;1.5414,.493,0;2.7904,-1.7736,0;.5843,-.8117,0;.5917,.8064,0;;3.0784,-.0148,0;2.196,-2.5778,0;3.7413,-2.0847,0;2.7801,-3.3913,0;2.4946,.7971,0;3.7352,-3.0894,0;.7856,-1.2694,0;.1502,-1.0598,0;.1599,1.0584,0;.7972,1.2622,0;-.3731,-.3329,0;-.37,.3363,0;2.6515,1.2718,0;4.1376,-3.3861,0;
Duplicates	DB05939
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05939.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05939.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05939.sdf