CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190655 (104587)

Formula C₁₁H₉F₃N₄

MW 254.22

InChIKey FASBKQMYWZBMGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 2.32

logP 2.5692

PSA 51.56

MR 57.992

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.43314

PM7_Total_Energy_ev -3613.4818

PM7_Electronic_Energy_ev -19507.33744

PM7_Dipole_Debye 6.86482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.526

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 260.01

PM7_COSMO_Volue_cubic_ang 271.55

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 10.526

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -6.1445

PM7_Electronigativity_ev 6.1445

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 4.308442342804976

OPENEYE_Name 5,6-dimethyl-3-[5-(trifluoromethyl)-2-pyridyl]-1,2,4-triazine

SMILES c1cc(ncc1C(F)(F)F)c2nc(c(nn2)C)C

Canonical_SMILES Cc1nnc(nc1C)c1ccc(cn1)C(F)(F)F

InChI 1/C11H9F3N4/c1-6-7(2)17-18-10(16-6)9-4-3-8(5-15-9)11(12,13)14/h3-5H,1-2H3

InChI_3D 1S/C11H9F3N4/c1-6-7(2)17-18-10(16-6)9-4-3-8(5-15-9)11(12,13)14/h3-5H,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,6,7,4,5,8,11,16,17,18,12,13,14,15/E:(12,13,14)/rA:27nCCCCCCCCCCCNNNNFFFHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s5;s6;s7;s4;s3d5;s6d8;s7;s8d14;s11;s11;s11;s1;s2;s3;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.6047,3.5014,0;-3.4745,2.9975,0;-1.735,2.0001,0;-2.6048,4.5014,0;-4.3398,3.4987,0;1.7328,-.0038,0;0,2.0104,0;-1.7394,3.0002,0;-3.4789,1.9924,0;-2.6048,1.4962,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1048,4.5014,0;-3.1048,4.5014,0;-2.6048,5.0014,0;-4.0892,3.9314,0;-4.5905,3.0661,0;-4.7725,3.7494,0;

Duplicates ChEBI190655

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190655.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190655.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190655.sdf

Formula	C₁₁H₉F₃N₄
MW	254.22
InChIKey	FASBKQMYWZBMGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	2.32
logP	2.5692
PSA	51.56
MR	57.992
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.43314
PM7_Total_Energy_ev	-3613.4818
PM7_Electronic_Energy_ev	-19507.33744
PM7_Dipole_Debye	6.86482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.526
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	260.01
PM7_COSMO_Volue_cubic_ang	271.55
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	10.526
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-6.1445
PM7_Electronigativity_ev	6.1445
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	4.308442342804976
OPENEYE_Name	5,6-dimethyl-3-[5-(trifluoromethyl)-2-pyridyl]-1,2,4-triazine
SMILES	c1cc(ncc1C(F)(F)F)c2nc(c(nn2)C)C
Canonical_SMILES	Cc1nnc(nc1C)c1ccc(cn1)C(F)(F)F
InChI	1/C11H9F3N4/c1-6-7(2)17-18-10(16-6)9-4-3-8(5-15-9)11(12,13)14/h3-5H,1-2H3
InChI_3D	1S/C11H9F3N4/c1-6-7(2)17-18-10(16-6)9-4-3-8(5-15-9)11(12,13)14/h3-5H,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,6,7,4,5,8,11,16,17,18,12,13,14,15/E:(12,13,14)/rA:27nCCCCCCCCCCCNNNNFFFHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s5;s6;s7;s4;s3d5;s6d8;s7;s8d14;s11;s11;s11;s1;s2;s3;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.6047,3.5014,0;-3.4745,2.9975,0;-1.735,2.0001,0;-2.6048,4.5014,0;-4.3398,3.4987,0;1.7328,-.0038,0;0,2.0104,0;-1.7394,3.0002,0;-3.4789,1.9924,0;-2.6048,1.4962,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1048,4.5014,0;-3.1048,4.5014,0;-2.6048,5.0014,0;-4.0892,3.9314,0;-4.5905,3.0661,0;-4.7725,3.7494,0;
Duplicates	ChEBI190655
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190655.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190655.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190655.sdf