CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02885_s0_p0 (3163)

Formula C₆H₄F₃N₃

MW 175.12

InChIKey YKFRUALXTUDSBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 0.536

PSA 48.57

MR 46.1717

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.28749

PM7_Total_Energy_ev -2744.59336

PM7_Electronic_Energy_ev -11619.51708

PM7_Dipole_Debye 4.76893

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.642

PM7_LUMO_Energy_ev -2.451

PM7_COSMO_Area_square_ang 180.1

PM7_COSMO_Volue_cubic_ang 177.55

PM7_Electron_Affinity_ev 2.451

PM7_Ionization_Energy_ev 10.642

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -6.5465

PM7_Electronigativity_ev 6.5465

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 5.2321648455622025

OPENEYE_Name 5-methylene-2-(trifluoromethyl)pyrimidin-4-imine

SMILES C1=NC(=NC(=N)C1=C)C(F)(F)F

Canonical_SMILES C=C1C=NC(=NC1=N)C(F)(F)F

InChI 1/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2

InChI_3D 1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2/b10-4-

AuxInfo 1/0/N:5,1,2,3,4,6,10,11,12,9,7,8/E:(7,8,9)/rA:16nCCCCCCNNNFFFHHHH/rB:s1;s2;;d2;s4;d1s4;s3d4;w3;s6;s6;s6;s1;s5;s5;s9;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;-.4337,1.2538,0;-.8646,-1.0012,0;-1.2987,-.2518,0;1.3004,-1.7476,0;

Duplicates DB02885_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02885_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02885_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02885_s0_p0.sdf

Formula	C₆H₄F₃N₃
MW	175.12
InChIKey	YKFRUALXTUDSBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	0.536
PSA	48.57
MR	46.1717
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.28749
PM7_Total_Energy_ev	-2744.59336
PM7_Electronic_Energy_ev	-11619.51708
PM7_Dipole_Debye	4.76893
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.642
PM7_LUMO_Energy_ev	-2.451
PM7_COSMO_Area_square_ang	180.1
PM7_COSMO_Volue_cubic_ang	177.55
PM7_Electron_Affinity_ev	2.451
PM7_Ionization_Energy_ev	10.642
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-6.5465
PM7_Electronigativity_ev	6.5465
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	5.2321648455622025
OPENEYE_Name	5-methylene-2-(trifluoromethyl)pyrimidin-4-imine
SMILES	C1=NC(=NC(=N)C1=C)C(F)(F)F
Canonical_SMILES	C=C1C=NC(=NC1=N)C(F)(F)F
InChI	1/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2
InChI_3D	1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2/b10-4-
AuxInfo	1/0/N:5,1,2,3,4,6,10,11,12,9,7,8/E:(7,8,9)/rA:16nCCCCCCNNNFFFHHHH/rB:s1;s2;;d2;s4;d1s4;s3d4;w3;s6;s6;s6;s1;s5;s5;s9;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.1048,2.3701,0;3.0998,.6351,0;3.4697,2.0001,0;-.4337,1.2538,0;-.8646,-1.0012,0;-1.2987,-.2518,0;1.3004,-1.7476,0;
Duplicates	DB02885_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02885_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02885_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02885_s0_p0.sdf