CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08065_t0 (7602)

Formula C₁₀H₈N₄

MW 184.2

InChIKey IYTGPPNUOLLGBE-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 1.953

PSA 57.36

MR 53.6754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.30144

PM7_Total_Energy_ev -2079.11448

PM7_Electronic_Energy_ev -11671.38453

PM7_Dipole_Debye 4.21097

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 209.48

PM7_COSMO_Volue_cubic_ang 210.45

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 2.6197531227904785

OPENEYE_Name 2-(1~{H}-pyrazol-3-yl)-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)c3cc[nH]n3

Canonical_SMILES c1[nH]nc(c1)c1nc2c([nH]1)cccc2

InChI 1/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12/E:(1,2)(3,4)(7,8)(12,13)/F:2,1,4,3,5,6,8,7,9,10,13,14,11,12/rA:22nCCCCCCCCCCNNNNHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s9;s7d10;d9;s6s12;s8s10;s1;s2;s3;s4;s5;s6;s13;s14;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,-.3126,0;4.8713,1.3134,0;5.8265,1.0023,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.7158,-.7837,0;6.2278,-.2938,0;6.2315,1.2954,0;2.8483,1.7923,0;

Duplicates DB08065_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t0.sdf

Formula	C₁₀H₈N₄
MW	184.2
InChIKey	IYTGPPNUOLLGBE-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	1.953
PSA	57.36
MR	53.6754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.30144
PM7_Total_Energy_ev	-2079.11448
PM7_Electronic_Energy_ev	-11671.38453
PM7_Dipole_Debye	4.21097
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	209.48
PM7_COSMO_Volue_cubic_ang	210.45
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	2.6197531227904785
OPENEYE_Name	2-(1~{H}-pyrazol-3-yl)-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)c3cc[nH]n3
Canonical_SMILES	c1[nH]nc(c1)c1nc2c([nH]1)cccc2
InChI	1/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12/E:(1,2)(3,4)(7,8)(12,13)/F:2,1,4,3,5,6,8,7,9,10,13,14,11,12/rA:22nCCCCCCCCCCNNNNHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s9;s7d10;d9;s6s12;s8s10;s1;s2;s3;s4;s5;s6;s13;s14;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;4.8711,-.3085,0;5.8237,.0007,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,-.3126,0;4.8713,1.3134,0;5.8265,1.0023,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.7158,-.7837,0;6.2278,-.2938,0;6.2315,1.2954,0;2.8483,1.7923,0;
Duplicates	DB08065_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t0.sdf