CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194414 (2537025)

Formula C₁₃H₁₂N₄

MW 224.26

InChIKey QMTDYWBSMBOFPX-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

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 1.94

logP 2.643

PSA 53.6

MR 67.6814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.68962

PM7_Total_Energy_ev -2502.11599

PM7_Electronic_Energy_ev -15932.86915

PM7_Dipole_Debye 3.17745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 255.77

PM7_COSMO_Volue_cubic_ang 266.63

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.3978426573426574

OPENEYE_Name ~{N}-(2-pyridylmethyl)-1~{H}-benzimidazol-2-amine

SMILES c1ccc2c(c1)nc([nH]2)NCc3ccccn3

Canonical_SMILES c1ccc(nc1)CNc1nc2c([nH]1)cccc2

InChI 1/C13H12N4/c1-2-7-12-11(6-1)16-13(17-12)15-9-10-5-3-4-8-14-10/h1-8H,9H2,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C13H12N4/c1-2-7-12-11(6-1)16-13(17-12)15-9-10-5-3-4-8-14-10/h1-8H,9H2,(H2,15,16,17)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,13,11,9,10,12,14,17,15,16/E:(1,2)(6,7)(11,12)(16,17)/F:2,1,3,4,7,6,5,8,13,11,10,9,12,14,17,16,15/rA:29nCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;s11;d8s11;s9d12;s10s12;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s16;s17;/rC:;0,1.0058,0;5.2804,3.9695,0;6.2804,3.9754,0;.868,-.4979,0;.868,1.5137,0;4.7805,3.1034,0;6.7856,3.1064,0;1.736,-.0013,0;1.736,1.0058,0;5.2857,2.2344,0;3.2858,.5022,0;4.7857,1.3683,0;6.2908,2.2315,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0291,4.4017,0;6.5285,4.4095,0;.8677,-.9979,0;.868,2.0137,0;4.2805,3.1026,0;7.2856,3.1094,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5194414

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194414.sdf

Formula	C₁₃H₁₂N₄
MW	224.26
InChIKey	QMTDYWBSMBOFPX-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
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	1.94
logP	2.643
PSA	53.6
MR	67.6814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.68962
PM7_Total_Energy_ev	-2502.11599
PM7_Electronic_Energy_ev	-15932.86915
PM7_Dipole_Debye	3.17745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	255.77
PM7_COSMO_Volue_cubic_ang	266.63
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.3978426573426574
OPENEYE_Name	~{N}-(2-pyridylmethyl)-1~{H}-benzimidazol-2-amine
SMILES	c1ccc2c(c1)nc([nH]2)NCc3ccccn3
Canonical_SMILES	c1ccc(nc1)CNc1nc2c([nH]1)cccc2
InChI	1/C13H12N4/c1-2-7-12-11(6-1)16-13(17-12)15-9-10-5-3-4-8-14-10/h1-8H,9H2,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C13H12N4/c1-2-7-12-11(6-1)16-13(17-12)15-9-10-5-3-4-8-14-10/h1-8H,9H2,(H2,15,16,17)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,13,11,9,10,12,14,17,15,16/E:(1,2)(6,7)(11,12)(16,17)/F:2,1,3,4,7,6,5,8,13,11,10,9,12,14,17,16,15/rA:29nCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;s11;d8s11;s9d12;s10s12;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s16;s17;/rC:;0,1.0058,0;5.2804,3.9695,0;6.2804,3.9754,0;.868,-.4979,0;.868,1.5137,0;4.7805,3.1034,0;6.7856,3.1064,0;1.736,-.0013,0;1.736,1.0058,0;5.2857,2.2344,0;3.2858,.5022,0;4.7857,1.3683,0;6.2908,2.2315,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0291,4.4017,0;6.5285,4.4095,0;.8677,-.9979,0;.868,2.0137,0;4.2805,3.1026,0;7.2856,3.1094,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5194414
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194414.sdf