CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01685 (1917)

Formula C₁₃H₈N₆

MW 248.25

InChIKey UBVZQGOVTLIHLH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.80038

PSA 91.14

MR 67.5597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.88754

PM7_Total_Energy_ev -2819.13066

PM7_Electronic_Energy_ev -17368.67356

PM7_Dipole_Debye 7.69789

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.34

PM7_LUMO_Energy_ev -1.448

PM7_COSMO_Area_square_ang 271.58

PM7_COSMO_Volue_cubic_ang 283.06

PM7_Electron_Affinity_ev 1.448

PM7_Ionization_Energy_ev 10.34

PM7_Energy_Gap_ev 8.892

PM7_Global_Hardness_ev 4.446

PM7_Global_Softness_ev 0.2249212775528565

PM7_Chemical_Potential_ev -5.894

PM7_Electronigativity_ev 5.894

PM7_Back_Donation_Energy_ev -1.1115

PM7_Electrophilicity_ev 3.9067966711650923

OPENEYE_Name 4-[5-(4-pyridyl)-1~{H}-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

SMILES C(#N)c1cc(ccn1)c2nc([nH]n2)c3ccncc3

Canonical_SMILES N#Cc1nccc(c1)c1n[nH]c(n1)c1ccncc1

InChI 1/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)/f/h18H

InChI_3D 1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)

AuxInfo 1/1/N:2,3,4,6,7,8,5,1,10,11,9,13,12,14,15,16,17,19,18/E:(1,2)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNNNNHHHHHHHH/rB:;;;;d2;s3;d4;s1s5;s2d3;s4d5;s11;s10;t1;s6d7;s8d9;s12d13;d12;s13s18;s2;s3;s4;s5;s6;s7;s8;s19;/rC:-3.671,-3.9401,0;-.8675,.4975,0;.8675,.4975,0;-.6828,-4.259,0;-2.0848,-3.2369,0;-.8675,1.5027,0;.8675,1.5027,0;-1.275,-5.0713,0;-2.677,-4.0492,0;;-1.0907,-3.346,0;-.5017,-2.5379,0;0,-1,0;-4.665,-3.8311,0;0,2.0104,0;-2.2751,-4.9705,0;-.8107,-1.5853,0;.4999,-2.5407,0;.8111,-1.5856,0;-1.3001,.2469,0;1.3001,.2469,0;-.1856,-4.3114,0;-2.2868,-2.7795,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.071,-5.5278,0;1.2865,-1.4305,0;

Duplicates DB01685

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01685.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01685.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01685.sdf

Formula	C₁₃H₈N₆
MW	248.25
InChIKey	UBVZQGOVTLIHLH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.80038
PSA	91.14
MR	67.5597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.88754
PM7_Total_Energy_ev	-2819.13066
PM7_Electronic_Energy_ev	-17368.67356
PM7_Dipole_Debye	7.69789
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.34
PM7_LUMO_Energy_ev	-1.448
PM7_COSMO_Area_square_ang	271.58
PM7_COSMO_Volue_cubic_ang	283.06
PM7_Electron_Affinity_ev	1.448
PM7_Ionization_Energy_ev	10.34
PM7_Energy_Gap_ev	8.892
PM7_Global_Hardness_ev	4.446
PM7_Global_Softness_ev	0.2249212775528565
PM7_Chemical_Potential_ev	-5.894
PM7_Electronigativity_ev	5.894
PM7_Back_Donation_Energy_ev	-1.1115
PM7_Electrophilicity_ev	3.9067966711650923
OPENEYE_Name	4-[5-(4-pyridyl)-1~{H}-1,2,4-triazol-3-yl]pyridine-2-carbonitrile
SMILES	C(#N)c1cc(ccn1)c2nc([nH]n2)c3ccncc3
Canonical_SMILES	N#Cc1nccc(c1)c1n[nH]c(n1)c1ccncc1
InChI	1/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)/f/h18H
InChI_3D	1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
AuxInfo	1/1/N:2,3,4,6,7,8,5,1,10,11,9,13,12,14,15,16,17,19,18/E:(1,2)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNNNNNHHHHHHHH/rB:;;;;d2;s3;d4;s1s5;s2d3;s4d5;s11;s10;t1;s6d7;s8d9;s12d13;d12;s13s18;s2;s3;s4;s5;s6;s7;s8;s19;/rC:-3.671,-3.9401,0;-.8675,.4975,0;.8675,.4975,0;-.6828,-4.259,0;-2.0848,-3.2369,0;-.8675,1.5027,0;.8675,1.5027,0;-1.275,-5.0713,0;-2.677,-4.0492,0;;-1.0907,-3.346,0;-.5017,-2.5379,0;0,-1,0;-4.665,-3.8311,0;0,2.0104,0;-2.2751,-4.9705,0;-.8107,-1.5853,0;.4999,-2.5407,0;.8111,-1.5856,0;-1.3001,.2469,0;1.3001,.2469,0;-.1856,-4.3114,0;-2.2868,-2.7795,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.071,-5.5278,0;1.2865,-1.4305,0;
Duplicates	DB01685
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01685.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01685.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01685.sdf