CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183381 (98192)

Formula C₂₀H₁₄N₄

MW 310.36

InChIKey OTMYLOBWDNFTLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 4.2676

PSA 51.56

MR 93.93

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.29992

PM7_Total_Energy_ev -3387.42624

PM7_Electronic_Energy_ev -25486.77016

PM7_Dipole_Debye 5.02765

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 332.59

PM7_COSMO_Volue_cubic_ang 376.75

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -5.5105

PM7_Electronigativity_ev 5.5105

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 3.588043276615857

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

SMILES c1ccc(cc1)c2c(nnc(n2)c3ccccn3)c4ccccc4

Canonical_SMILES c1ccc(cc1)c1nc(nnc1c1ccccc1)c1ccccn1

InChI 1/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H

InChI_3D 1S/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H

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:(3,4)(5,6)(9,10)(11,12)/rA:38nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;s15;s16d18;s17;d14s17;s18d20;s19;s20d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:2.6049,7.2618,0;6.0794,4.5065,0;3.4724,6.7643,0;1.7374,6.7643,0;6.0838,3.5064,0;5.2141,5.0077,0;;-.8675,.4975,0;3.4724,5.7591,0;1.7374,5.7591,0;5.214,3.0026,0;4.3443,4.5039,0;.8675,.4975,0;-.8675,1.5027,0;2.6048,5.2514,0;4.3398,3.4987,0;.8675,1.5027,0;2.6047,3.5014,0;3.4745,2.9975,0;1.735,2.0001,0;0,2.0104,0;1.7394,3.0002,0;3.4789,1.9924,0;2.6048,1.4962,0;2.605,7.7618,0;6.5121,4.7571,0;3.9051,7.0149,0;1.3048,7.015,0;6.5175,3.2577,0;5.2141,5.5077,0;0,-.5,0;-1.3001,.2469,0;3.9061,5.5103,0;1.3036,5.5104,0;5.2162,2.5026,0;3.9117,4.7545,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI183381

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183381.sdf

Formula	C₂₀H₁₄N₄
MW	310.36
InChIKey	OTMYLOBWDNFTLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	4.2676
PSA	51.56
MR	93.93
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.29992
PM7_Total_Energy_ev	-3387.42624
PM7_Electronic_Energy_ev	-25486.77016
PM7_Dipole_Debye	5.02765
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	332.59
PM7_COSMO_Volue_cubic_ang	376.75
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-5.5105
PM7_Electronigativity_ev	5.5105
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	3.588043276615857
OPENEYE_Name	5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine
SMILES	c1ccc(cc1)c2c(nnc(n2)c3ccccn3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)c1nc(nnc1c1ccccc1)c1ccccn1
InChI	1/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H
InChI_3D	1S/C20H14N4/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)23-24-20(22-18)17-13-7-8-14-21-17/h1-14H
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:(3,4)(5,6)(9,10)(11,12)/rA:38nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;s15;s16d18;s17;d14s17;s18d20;s19;s20d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:2.6049,7.2618,0;6.0794,4.5065,0;3.4724,6.7643,0;1.7374,6.7643,0;6.0838,3.5064,0;5.2141,5.0077,0;;-.8675,.4975,0;3.4724,5.7591,0;1.7374,5.7591,0;5.214,3.0026,0;4.3443,4.5039,0;.8675,.4975,0;-.8675,1.5027,0;2.6048,5.2514,0;4.3398,3.4987,0;.8675,1.5027,0;2.6047,3.5014,0;3.4745,2.9975,0;1.735,2.0001,0;0,2.0104,0;1.7394,3.0002,0;3.4789,1.9924,0;2.6048,1.4962,0;2.605,7.7618,0;6.5121,4.7571,0;3.9051,7.0149,0;1.3048,7.015,0;6.5175,3.2577,0;5.2141,5.5077,0;0,-.5,0;-1.3001,.2469,0;3.9061,5.5103,0;1.3036,5.5104,0;5.2162,2.5026,0;3.9117,4.7545,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI183381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183381.sdf