CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188568 (102872)

Formula C₁₈H₁₂N₆

MW 312.33

InChIKey CBMYFVSIIYILRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.0576

PSA 77.34

MR 89.52

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.28086

PM7_Total_Energy_ev -3487.78785

PM7_Electronic_Energy_ev -25317.3876

PM7_Dipole_Debye 0.00202

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -10.538

PM7_LUMO_Energy_ev -1.809

PM7_COSMO_Area_square_ang 328.77

PM7_COSMO_Volue_cubic_ang 359.5

PM7_Electron_Affinity_ev 1.809

PM7_Ionization_Energy_ev 10.538

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev -6.1735

PM7_Electronigativity_ev 6.1735

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 4.366147582770076

OPENEYE_Name 2,4,6-tris(4-pyridyl)-1,3,5-triazine

SMILES c1cnccc1c2nc(nc(n2)c3ccncc3)c4ccncc4

Canonical_SMILES n1ccc(cc1)c1nc(nc(n1)c1ccncc1)c1ccncc1

InChI 1/C18H12N6/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15/h1-12H

InChI_3D 1S/C18H12N6/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/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)/rA:36nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s13;s14;s15;s7d8;s9d10;s11d12;d16s17;s16d18;d17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7396,-3.9975,0;-2.6027,-2.4924,0;2.5937,-2.5128,0;1.7173,-4.0102,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6116,-4.4976,0;-3.4747,-2.9925,0;3.4612,-3.0205,0;2.5849,-4.5179,0;;-1.7396,-2.9975,0;1.7261,-3.0102,0;0,-1,0;-.8721,-2.5001,0;.8631,-2.5051,0;0,2.0104,0;-3.4836,-3.9976,0;3.4612,-4.0257,0;-.872,-1.5,0;.872,-1.5,0;-.0089,-3.0051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.307,-4.2482,0;-2.6005,-1.9924,0;2.5959,-2.0128,0;1.2825,-4.257,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6116,-4.9976,0;-3.9062,-2.7399,0;3.895,-2.7718,0;2.5804,-5.0179,0;

Duplicates ChEBI188568

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188568.sdf

Formula	C₁₈H₁₂N₆
MW	312.33
InChIKey	CBMYFVSIIYILRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.0576
PSA	77.34
MR	89.52
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.28086
PM7_Total_Energy_ev	-3487.78785
PM7_Electronic_Energy_ev	-25317.3876
PM7_Dipole_Debye	0.00202
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-10.538
PM7_LUMO_Energy_ev	-1.809
PM7_COSMO_Area_square_ang	328.77
PM7_COSMO_Volue_cubic_ang	359.5
PM7_Electron_Affinity_ev	1.809
PM7_Ionization_Energy_ev	10.538
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	-6.1735
PM7_Electronigativity_ev	6.1735
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	4.366147582770076
OPENEYE_Name	2,4,6-tris(4-pyridyl)-1,3,5-triazine
SMILES	c1cnccc1c2nc(nc(n2)c3ccncc3)c4ccncc4
Canonical_SMILES	n1ccc(cc1)c1nc(nc(n1)c1ccncc1)c1ccncc1
InChI	1/C18H12N6/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15/h1-12H
InChI_3D	1S/C18H12N6/c1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/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)/rA:36nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s13;s14;s15;s7d8;s9d10;s11d12;d16s17;s16d18;d17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7396,-3.9975,0;-2.6027,-2.4924,0;2.5937,-2.5128,0;1.7173,-4.0102,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6116,-4.4976,0;-3.4747,-2.9925,0;3.4612,-3.0205,0;2.5849,-4.5179,0;;-1.7396,-2.9975,0;1.7261,-3.0102,0;0,-1,0;-.8721,-2.5001,0;.8631,-2.5051,0;0,2.0104,0;-3.4836,-3.9976,0;3.4612,-4.0257,0;-.872,-1.5,0;.872,-1.5,0;-.0089,-3.0051,0;-1.3001,.2469,0;1.3001,.2469,0;-1.307,-4.2482,0;-2.6005,-1.9924,0;2.5959,-2.0128,0;1.2825,-4.257,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6116,-4.9976,0;-3.9062,-2.7399,0;3.895,-2.7718,0;2.5804,-5.0179,0;
Duplicates	ChEBI188568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188568.sdf