CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01342 (1537)

Formula C₂₃H₂₈N₈

MW 416.53

InChIKey YONOBYIBNBCDSJ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 4.2537

PSA 98.06

MR 120.948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.11234

PM7_Total_Energy_ev -4689.88698

PM7_Electronic_Energy_ev -43830.68081

PM7_Dipole_Debye 3.86891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 431.54

PM7_COSMO_Volue_cubic_ang 535.9

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 3.001736114259805

OPENEYE_Name 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2~{H}-tetrazol-5-yl)phenyl]pyridine

SMILES c1ccc(c(c1)c2ccc(cn2)Cn3c(nc(n3)CCCC)CCCC)c4nn[nH]n4

Canonical_SMILES CCCCc1nc(nn1Cc1ccc(nc1)c1ccccc1c1n[nH]nn1)CCCC

InChI 1/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)/f/h29H

InChI_3D 1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)

AuxInfo 1/1/N:15,16,20,21,22,23,1,2,3,4,18,19,5,6,7,17,10,8,9,11,13,14,12,24,27,25,26,28,29,30,31/E:(26,27)(29,30)/F:15,16,20,21,22,23,1,2,3,4,18,19,5,6,7,17,10,8,9,11,13,14,12,24,27,26,25,28,30,29,31/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6s8;s9;;;;;s10;s13;s14;s15;s16;s18s20;s19s21;s7d11;s12;d12;s13d14;d13;d25;s26s29;s14s17s28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;/rC:-3.4701,1.9898,0;-3.4789,2.9898,0;-2.6025,1.4924,0;-2.6113,3.4976,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;-1.735,3.0053,0;.8675,.4975,0;-.8675,1.5027,0;-.8719,3.5104,0;4.1834,-.8474,0;2.7031,-1.4999,0;8.1632,-.446,0;-.2763,-4.1688,0;1.7328,-.0038,0;5.1783,-.7471,0;1.9583,-2.1671,0;7.1682,-.5463,0;.4686,-3.5015,0;6.1733,-.6467,0;1.2134,-2.8343,0;0,2.0104,0;.0428,3.1062,0;-.7763,4.5063,0;3.68,-1.7132,0;3.5172,-.0995,0;.7088,3.8541,0;.2053,4.72,0;2.5981,-.505,0;-3.9016,1.7373,0;-3.9137,3.2366,0;-2.6003,.9924,0;-2.6158,3.9975,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.113,.0515,0;8.2134,-.9434,0;8.6606,-.3958,0;.0573,-4.5412,0;-.6099,-3.7963,0;-.6487,-4.5024,0;1.9834,.4289,0;1.4822,-.4364,0;5.1281,-.2496,0;5.2285,-1.2445,0;2.2919,-2.5395,0;1.6247,-1.7947,0;7.2184,-1.0438,0;7.118,-.0488,0;.1349,-3.1291,0;.8022,-3.874,0;6.1231,-.1492,0;6.2235,-1.1442,0;1.547,-3.2067,0;.8798,-2.4619,0;.4068,5.1776,0;

Duplicates DB01342

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01342.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01342.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01342.sdf

Formula	C₂₃H₂₈N₈
MW	416.53
InChIKey	YONOBYIBNBCDSJ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	4.2537
PSA	98.06
MR	120.948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.11234
PM7_Total_Energy_ev	-4689.88698
PM7_Electronic_Energy_ev	-43830.68081
PM7_Dipole_Debye	3.86891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	431.54
PM7_COSMO_Volue_cubic_ang	535.9
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	3.001736114259805
OPENEYE_Name	5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2~{H}-tetrazol-5-yl)phenyl]pyridine
SMILES	c1ccc(c(c1)c2ccc(cn2)Cn3c(nc(n3)CCCC)CCCC)c4nn[nH]n4
Canonical_SMILES	CCCCc1nc(nn1Cc1ccc(nc1)c1ccccc1c1n[nH]nn1)CCCC
InChI	1/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)/f/h29H
InChI_3D	1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)
AuxInfo	1/1/N:15,16,20,21,22,23,1,2,3,4,18,19,5,6,7,17,10,8,9,11,13,14,12,24,27,25,26,28,29,30,31/E:(26,27)(29,30)/F:15,16,20,21,22,23,1,2,3,4,18,19,5,6,7,17,10,8,9,11,13,14,12,24,27,26,25,28,30,29,31/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6s8;s9;;;;;s10;s13;s14;s15;s16;s18s20;s19s21;s7d11;s12;d12;s13d14;d13;d25;s26s29;s14s17s28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;/rC:-3.4701,1.9898,0;-3.4789,2.9898,0;-2.6025,1.4924,0;-2.6113,3.4976,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;-1.735,3.0053,0;.8675,.4975,0;-.8675,1.5027,0;-.8719,3.5104,0;4.1834,-.8474,0;2.7031,-1.4999,0;8.1632,-.446,0;-.2763,-4.1688,0;1.7328,-.0038,0;5.1783,-.7471,0;1.9583,-2.1671,0;7.1682,-.5463,0;.4686,-3.5015,0;6.1733,-.6467,0;1.2134,-2.8343,0;0,2.0104,0;.0428,3.1062,0;-.7763,4.5063,0;3.68,-1.7132,0;3.5172,-.0995,0;.7088,3.8541,0;.2053,4.72,0;2.5981,-.505,0;-3.9016,1.7373,0;-3.9137,3.2366,0;-2.6003,.9924,0;-2.6158,3.9975,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.113,.0515,0;8.2134,-.9434,0;8.6606,-.3958,0;.0573,-4.5412,0;-.6099,-3.7963,0;-.6487,-4.5024,0;1.9834,.4289,0;1.4822,-.4364,0;5.1281,-.2496,0;5.2285,-1.2445,0;2.2919,-2.5395,0;1.6247,-1.7947,0;7.2184,-1.0438,0;7.118,-.0488,0;.1349,-3.1291,0;.8022,-3.874,0;6.1231,-.1492,0;6.2235,-1.1442,0;1.547,-3.2067,0;.8798,-2.4619,0;.4068,5.1776,0;
Duplicates	DB01342
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01342.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01342.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01342.sdf