CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01006 (1180)

Formula C₁₇H₁₁N₅

MW 285.31

InChIKey HPJKCIUCZWXJDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.65916

PSA 78.29

MR 79.688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.26941

PM7_Total_Energy_ev -3164.21777

PM7_Electronic_Energy_ev -22025.95398

PM7_Dipole_Debye 3.2785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.473

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 314.65

PM7_COSMO_Volue_cubic_ang 350.4

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 10.473

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -5.9245

PM7_Electronigativity_ev 5.9245

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 3.8583819116192153

OPENEYE_Name 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3

Canonical_SMILES N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N

InChI 1/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

InChI_3D 1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,1,2,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6,7,8)(9,10)(13,14)(15,16)(18,19)/rA:33nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;;s1s3d4;s2s5d6;s7d8;s9d10;s15s16;t1;t2;s11d12;d11;s12s17s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;/rC:3.507,3.2987,0;-5.2638,3.2853,0;2.0108,2.4289,0;2.0082,4.1639,0;-3.7676,4.1551,0;-3.7649,2.4201,0;1.0056,2.4274,0;1.003,4.1624,0;-2.7624,4.1566,0;-2.7597,2.4216,0;;-1.308,.9518,0;2.507,3.2972,0;-4.2638,3.2869,0;.4966,3.2941,0;-2.2534,3.2899,0;-.5034,3.2926,0;4.507,3.3003,0;-6.2638,3.2838,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;2.2621,1.9967,0;2.2582,4.597,0;-4.0189,4.5874,0;-4.0149,1.9871,0;.7576,1.9933,0;.7536,4.5958,0;-2.5143,4.5908,0;-2.5104,1.9883,0;.2934,-.4049,0;-1.7836,1.1061,0;-.5041,3.7926,0;

Duplicates DB01006

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01006.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01006.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01006.sdf

Formula	C₁₇H₁₁N₅
MW	285.31
InChIKey	HPJKCIUCZWXJDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.65916
PSA	78.29
MR	79.688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.26941
PM7_Total_Energy_ev	-3164.21777
PM7_Electronic_Energy_ev	-22025.95398
PM7_Dipole_Debye	3.2785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.473
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	314.65
PM7_COSMO_Volue_cubic_ang	350.4
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	10.473
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-5.9245
PM7_Electronigativity_ev	5.9245
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	3.8583819116192153
OPENEYE_Name	4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3
Canonical_SMILES	N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N
InChI	1/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
InChI_3D	1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,1,2,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6,7,8)(9,10)(13,14)(15,16)(18,19)/rA:33nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;;s1s3d4;s2s5d6;s7d8;s9d10;s15s16;t1;t2;s11d12;d11;s12s17s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;/rC:3.507,3.2987,0;-5.2638,3.2853,0;2.0108,2.4289,0;2.0082,4.1639,0;-3.7676,4.1551,0;-3.7649,2.4201,0;1.0056,2.4274,0;1.003,4.1624,0;-2.7624,4.1566,0;-2.7597,2.4216,0;;-1.308,.9518,0;2.507,3.2972,0;-4.2638,3.2869,0;.4966,3.2941,0;-2.2534,3.2899,0;-.5034,3.2926,0;4.507,3.3003,0;-6.2638,3.2838,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;2.2621,1.9967,0;2.2582,4.597,0;-4.0189,4.5874,0;-4.0149,1.9871,0;.7576,1.9933,0;.7536,4.5958,0;-2.5143,4.5908,0;-2.5104,1.9883,0;.2934,-.4049,0;-1.7836,1.1061,0;-.5041,3.7926,0;
Duplicates	DB01006
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01006.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01006.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01006.sdf