CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15308 (12375)

Formula C₂₄H₁₆N₆

MW 388.43

InChIKey UHQFBTAJFNVZIV-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 3

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 4.41

logP 5.2302

PSA 83.14

MR 117.643

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.62575

PM7_Total_Energy_ev -4278.65847

PM7_Electronic_Energy_ev -33204.8865

PM7_Dipole_Debye 1.83849

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 403.24

PM7_COSMO_Volue_cubic_ang 443.35

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.432224466709761

OPENEYE_Name 2-(4-pyridyl)-6-[2-(4-pyridyl)-3~{H}-benzimidazol-5-yl]-1~{H}-benzimidazole

SMILES c1cc2c(cc1c3ccc4c(c3)[nH]c(n4)c5ccncc5)[nH]c(n2)c6ccncc6

Canonical_SMILES n1ccc(cc1)c1nc2c([nH]1)cc(cc2)c1ccc2c(c1)[nH]c(n2)c1ccncc1

InChI 1/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)/f/h29-30H

InChI_3D 1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,17,18,15,16,19,20,21,22,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5;s6;d7;s8;s1d9;s2d10s15;s5d6;s7d8;s3;s4;s9d19;s10d20;s17;s18;s11d12;s13d14;s19d23;s20d24;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s30;/rC:;-.8675,2.5091,0;.868,-.4979,0;-1.7355,3.007,0;4.7832,1.3698,0;4.7834,-.3652,0;-5.6507,1.1393,0;-5.6508,2.8743,0;.868,1.5137,0;-1.7355,.9954,0;5.7884,1.3698,0;5.7886,-.3652,0;-6.6559,1.1392,0;-6.656,2.8742,0;0,1.0058,0;-.8675,1.5033,0;4.2858,.5023,0;-5.1533,2.0068,0;1.736,-.0013,0;-2.6035,2.5104,0;1.736,1.0058,0;-2.6035,1.5033,0;3.2858,.5022,0;-4.1533,2.0069,0;6.2962,.5024,0;-7.1637,2.0067,0;2.6938,-.3126,0;-3.5613,2.8217,0;2.6938,1.3168,0;-3.5613,1.1923,0;-.4327,-.2506,0;-.4348,2.7597,0;.8677,-.9979,0;-1.7352,3.507,0;4.5326,1.8024,0;4.5327,-.7979,0;-5.4001,.7067,0;-5.4002,3.307,0;.868,2.0137,0;-1.7355,.4954,0;6.0371,1.8036,0;6.0373,-.7989,0;-6.9046,.7055,0;-6.9048,3.308,0;2.8483,1.7923,0;-3.7158,.7168,0;

Duplicates DB15308

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15308.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15308.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15308.sdf

Formula	C₂₄H₁₆N₆
MW	388.43
InChIKey	UHQFBTAJFNVZIV-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	3
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	4.41
logP	5.2302
PSA	83.14
MR	117.643
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.62575
PM7_Total_Energy_ev	-4278.65847
PM7_Electronic_Energy_ev	-33204.8865
PM7_Dipole_Debye	1.83849
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	403.24
PM7_COSMO_Volue_cubic_ang	443.35
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.432224466709761
OPENEYE_Name	2-(4-pyridyl)-6-[2-(4-pyridyl)-3~{H}-benzimidazol-5-yl]-1~{H}-benzimidazole
SMILES	c1cc2c(cc1c3ccc4c(c3)[nH]c(n4)c5ccncc5)[nH]c(n2)c6ccncc6
Canonical_SMILES	n1ccc(cc1)c1nc2c([nH]1)cc(cc2)c1ccc2c(c1)[nH]c(n2)c1ccncc1
InChI	1/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)/f/h29-30H
InChI_3D	1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,17,18,15,16,19,20,21,22,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5;s6;d7;s8;s1d9;s2d10s15;s5d6;s7d8;s3;s4;s9d19;s10d20;s17;s18;s11d12;s13d14;s19d23;s20d24;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s30;/rC:;-.8675,2.5091,0;.868,-.4979,0;-1.7355,3.007,0;4.7832,1.3698,0;4.7834,-.3652,0;-5.6507,1.1393,0;-5.6508,2.8743,0;.868,1.5137,0;-1.7355,.9954,0;5.7884,1.3698,0;5.7886,-.3652,0;-6.6559,1.1392,0;-6.656,2.8742,0;0,1.0058,0;-.8675,1.5033,0;4.2858,.5023,0;-5.1533,2.0068,0;1.736,-.0013,0;-2.6035,2.5104,0;1.736,1.0058,0;-2.6035,1.5033,0;3.2858,.5022,0;-4.1533,2.0069,0;6.2962,.5024,0;-7.1637,2.0067,0;2.6938,-.3126,0;-3.5613,2.8217,0;2.6938,1.3168,0;-3.5613,1.1923,0;-.4327,-.2506,0;-.4348,2.7597,0;.8677,-.9979,0;-1.7352,3.507,0;4.5326,1.8024,0;4.5327,-.7979,0;-5.4001,.7067,0;-5.4002,3.307,0;.868,2.0137,0;-1.7355,.4954,0;6.0371,1.8036,0;6.0373,-.7989,0;-6.9046,.7055,0;-6.9048,3.308,0;2.8483,1.7923,0;-3.7158,.7168,0;
Duplicates	DB15308
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15308.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15308.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15308.sdf