CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188611 (102917)

Formula C₁₉H₁₃N₅

MW 311.35

InChIKey JBKICBDXAZNSKA-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.1682

PSA 70.25

MR 94.4124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.80405

PM7_Total_Energy_ev -3438.23261

PM7_Electronic_Energy_ev -24990.96077

PM7_Dipole_Debye 2.78273

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 330.86

PM7_COSMO_Volue_cubic_ang 356.11

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 3.361196548024738

OPENEYE_Name 2-[6-(1~{H}-benzimidazol-2-yl)-2-pyridyl]-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)c3cccc(n3)c4nc5ccccc5[nH]4

Canonical_SMILES c1cc(nc(c1)c1nc2c([nH]1)cccc2)c1nc2c([nH]1)cccc2

InChI 1/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)

AuxInfo 1/1/N:1,3,2,4,5,6,8,7,9,10,11,12,14,13,15,16,17,18,19,22,20,23,21,24/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(21,22,23,24)/gE:(1,2)/F:3,1,4,2,5,8,6,9,7,10,11,14,12,15,13,16,17,18,19,22,23,20,24,21/E:(1,3)(2,4)(6,8)(7,9)(10,11)(12,14)(13,15)(16,17)(18,19)(21,23)(22,24)/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s4;d5;s5;d6;d7;d8s12;d9s13;s10;d11;s16;s17;s12d18;s13d19;d16s17;s14s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:;7.5221,5.318,0;0,1.0058,0;8.3902,4.81,0;5.7859,-.3697,0;.868,-.4979,0;6.654,4.8204,0;.868,1.5137,0;8.3901,3.8043,0;4.7859,-.3697,0;6.2909,.4934,0;1.736,-.0013,0;6.6442,3.8204,0;1.736,1.0058,0;7.5134,3.3117,0;4.2858,.5023,0;5.7909,1.3654,0;3.2858,.5022,0;6.2959,2.2285,0;2.6938,-.3126,0;5.8917,3.151,0;4.7858,1.3742,0;2.6938,1.3168,0;7.298,2.328,0;-.4327,-.2506,0;7.5244,5.818,0;-.4337,1.2545,0;8.824,5.0587,0;6.0347,-.8034,0;.8677,-.9979,0;6.2226,5.0731,0;.868,2.0137,0;8.8217,3.5517,0;4.5353,-.8024,0;6.7909,.4913,0;2.8483,1.7923,0;7.6303,1.9544,0;

Duplicates ChEBI188611

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188611.sdf

Formula	C₁₉H₁₃N₅
MW	311.35
InChIKey	JBKICBDXAZNSKA-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.1682
PSA	70.25
MR	94.4124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.80405
PM7_Total_Energy_ev	-3438.23261
PM7_Electronic_Energy_ev	-24990.96077
PM7_Dipole_Debye	2.78273
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	330.86
PM7_COSMO_Volue_cubic_ang	356.11
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	3.361196548024738
OPENEYE_Name	2-[6-(1~{H}-benzimidazol-2-yl)-2-pyridyl]-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)c3cccc(n3)c4nc5ccccc5[nH]4
Canonical_SMILES	c1cc(nc(c1)c1nc2c([nH]1)cccc2)c1nc2c([nH]1)cccc2
InChI	1/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)
AuxInfo	1/1/N:1,3,2,4,5,6,8,7,9,10,11,12,14,13,15,16,17,18,19,22,20,23,21,24/E:(1,2,3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(21,22,23,24)/gE:(1,2)/F:3,1,4,2,5,8,6,9,7,10,11,14,12,15,13,16,17,18,19,22,23,20,24,21/E:(1,3)(2,4)(6,8)(7,9)(10,11)(12,14)(13,15)(16,17)(18,19)(21,23)(22,24)/rA:37nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s4;d5;s5;d6;d7;d8s12;d9s13;s10;d11;s16;s17;s12d18;s13d19;d16s17;s14s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:;7.5221,5.318,0;0,1.0058,0;8.3902,4.81,0;5.7859,-.3697,0;.868,-.4979,0;6.654,4.8204,0;.868,1.5137,0;8.3901,3.8043,0;4.7859,-.3697,0;6.2909,.4934,0;1.736,-.0013,0;6.6442,3.8204,0;1.736,1.0058,0;7.5134,3.3117,0;4.2858,.5023,0;5.7909,1.3654,0;3.2858,.5022,0;6.2959,2.2285,0;2.6938,-.3126,0;5.8917,3.151,0;4.7858,1.3742,0;2.6938,1.3168,0;7.298,2.328,0;-.4327,-.2506,0;7.5244,5.818,0;-.4337,1.2545,0;8.824,5.0587,0;6.0347,-.8034,0;.8677,-.9979,0;6.2226,5.0731,0;.868,2.0137,0;8.8217,3.5517,0;4.5353,-.8024,0;6.7909,.4913,0;2.8483,1.7923,0;7.6303,1.9544,0;
Duplicates	ChEBI188611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188611.sdf