CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195004 (108208)

Formula C₈H₁₀F₃N₃

MW 205.19

InChIKey SSVFVGRBHSWSPQ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.3887

PSA 37.81

MR 45.9537

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.37669

PM7_Total_Energy_ev -3073.62129

PM7_Electronic_Energy_ev -15330.00458

PM7_Dipole_Debye 3.05715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 219.71

PM7_COSMO_Volue_cubic_ang 227.68

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 3.279958068576909

OPENEYE_Name ~{N}-isopropyl-4-(trifluoromethyl)pyrimidin-2-amine

SMILES c1cnc(nc1C(F)(F)F)NC(C)C

Canonical_SMILES CC(Nc1nccc(n1)C(F)(F)F)C

InChI 1/C8H10F3N3/c1-5(2)13-7-12-4-3-6(14-7)8(9,10)11/h3-5H,1-2H3,(H,12,13,14)/f/h13H

InChI_3D 1S/C8H10F3N3/c1-5(2)13-7-12-4-3-6(14-7)8(9,10)11/h3-5H,1-2H3,(H,12,13,14)

AuxInfo 1/1/N:5,6,1,2,7,3,4,8,12,13,14,9,11,10/E:(1,2)(9,10,11)/F:m/E:m/rA:24nCCCCCCCCNNNFFFHHHHHHHHHH/rB:d1;s1;;;;s5s6;s3;s2d4;d3s4;s4s7;s8;s8;s8;s1;s2;s5;s5;s5;s6;s6;s6;s7;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.8674,-1.4976,0;-.1326,-1.4976,0;.8674,-2.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;3.6066,2.9997,0;3.6037,1.9997,0;4.1052,2.4983,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;2.6066,3.0026,0;3.0346,1.2513,0;

Duplicates ChEBI195004

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195004.sdf

Formula	C₈H₁₀F₃N₃
MW	205.19
InChIKey	SSVFVGRBHSWSPQ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.3887
PSA	37.81
MR	45.9537
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.37669
PM7_Total_Energy_ev	-3073.62129
PM7_Electronic_Energy_ev	-15330.00458
PM7_Dipole_Debye	3.05715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	219.71
PM7_COSMO_Volue_cubic_ang	227.68
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	3.279958068576909
OPENEYE_Name	~{N}-isopropyl-4-(trifluoromethyl)pyrimidin-2-amine
SMILES	c1cnc(nc1C(F)(F)F)NC(C)C
Canonical_SMILES	CC(Nc1nccc(n1)C(F)(F)F)C
InChI	1/C8H10F3N3/c1-5(2)13-7-12-4-3-6(14-7)8(9,10)11/h3-5H,1-2H3,(H,12,13,14)/f/h13H
InChI_3D	1S/C8H10F3N3/c1-5(2)13-7-12-4-3-6(14-7)8(9,10)11/h3-5H,1-2H3,(H,12,13,14)
AuxInfo	1/1/N:5,6,1,2,7,3,4,8,12,13,14,9,11,10/E:(1,2)(9,10,11)/F:m/E:m/rA:24nCCCCCCCCNNNFFFHHHHHHHHHH/rB:d1;s1;;;;s5s6;s3;s2d4;d3s4;s4s7;s8;s8;s8;s1;s2;s5;s5;s5;s6;s6;s6;s7;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.8674,-1.4976,0;-.1326,-1.4976,0;.8674,-2.4976,0;-.4327,-.2506,0;-.4337,1.2538,0;3.6066,2.9997,0;3.6037,1.9997,0;4.1052,2.4983,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;2.6066,3.0026,0;3.0346,1.2513,0;
Duplicates	ChEBI195004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195004.sdf