CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08065_t1 (7603)

Formula C₁₀H₈N₄

MW 184.2

InChIKey IYTGPPNUOLLGBE-ROUYVKNBNA-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 107.11615

PM7_Total_Energy_ev -2079.16312

PM7_Electronic_Energy_ev -11728.22246

PM7_Dipole_Debye 3.92736

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 208.53

PM7_COSMO_Volue_cubic_ang 211.08

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 3.0536723962692816

OPENEYE_Name 2-(1~{H}-pyrazol-5-yl)-1~{H}-benzimidazole

SMILES c1ccc2c(c1)[nH]c(n2)c3ccn[nH]3

Canonical_SMILES n1ccc([nH]1)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/h12,14H

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:m/rA:22nCCCCCCCCCCNNNNHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;s9;s7s10;s9;d6s12;s8d10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.8734,.3074,0;5.824,-.0029,0;1.736,0,0;1.736,-1.0071,0;4.2858,-.5035,0;3.2858,-.5036,0;2.6938,.311,0;4.8736,-1.3145,0;5.8287,-1.0032,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.719,.783,0;6.228,.2917,0;2.8483,.7865,0;4.719,-1.79,0;

Duplicates DB08065_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t1.sdf

Formula	C₁₀H₈N₄
MW	184.2
InChIKey	IYTGPPNUOLLGBE-ROUYVKNBNA-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	107.11615
PM7_Total_Energy_ev	-2079.16312
PM7_Electronic_Energy_ev	-11728.22246
PM7_Dipole_Debye	3.92736
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	208.53
PM7_COSMO_Volue_cubic_ang	211.08
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	3.0536723962692816
OPENEYE_Name	2-(1~{H}-pyrazol-5-yl)-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)[nH]c(n2)c3ccn[nH]3
Canonical_SMILES	n1ccc([nH]1)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/h12,14H
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:m/rA:22nCCCCCCCCCCNNNNHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;s9;s7s10;s9;d6s12;s8d10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.8734,.3074,0;5.824,-.0029,0;1.736,0,0;1.736,-1.0071,0;4.2858,-.5035,0;3.2858,-.5036,0;2.6938,.311,0;4.8736,-1.3145,0;5.8287,-1.0032,0;2.6938,-1.3184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.719,.783,0;6.228,.2917,0;2.8483,.7865,0;4.719,-1.79,0;
Duplicates	DB08065_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08065_t1.sdf