CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194769 (2537407)

Formula C₁₃H₁₁F₃N₂O₂

MW 284.24

InChIKey YIASGIMSIFVHQL-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.8672

PSA 65.72

MR 66.9454

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.2528

PM7_Total_Energy_ev -4106.1124

PM7_Electronic_Energy_ev -22818.70699

PM7_Dipole_Debye 4.03806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 288.52

PM7_COSMO_Volue_cubic_ang 308.84

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.119533008252063

OPENEYE_Name 5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione

SMILES c1cc(ccc1CCc2c[nH]c(=O)c(=O)[nH]2)C(F)(F)F

Canonical_SMILES O=c1[nH]cc([nH]c1=O)CCc1ccc(cc1)C(F)(F)F

InChI 1/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)/f/h17-18H

InChI_3D 1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)

AuxInfo 1/1/N:1,2,11,3,4,12,7,5,6,8,9,10,13,18,19,20,14,15,16,17/E:(1,2)(4,5)(14,15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5;s8s11;s6;s7s9;s8s10;d9;d10;s13;s13;s13;s1;s2;s3;s4;s7;s11;s11;s12;s12;s14;s15;/rC:-3.4655,1.9926,0;-2.6024,3.4976,0;-4.3375,2.4926,0;-3.4744,3.9977,0;-2.6024,2.4976,0;-4.3464,3.4978,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;-5.2138,3.9952,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-5.7113,3.1278,0;-4.7163,4.8627,0;-6.0813,4.4927,0;-3.4634,1.4926,0;-2.1697,3.7482,0;-4.7691,2.2401,0;-3.4743,4.4977,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5194769

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194769.sdf

Formula	C₁₃H₁₁F₃N₂O₂
MW	284.24
InChIKey	YIASGIMSIFVHQL-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.8672
PSA	65.72
MR	66.9454
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.2528
PM7_Total_Energy_ev	-4106.1124
PM7_Electronic_Energy_ev	-22818.70699
PM7_Dipole_Debye	4.03806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	288.52
PM7_COSMO_Volue_cubic_ang	308.84
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.119533008252063
OPENEYE_Name	5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1cc(ccc1CCc2c[nH]c(=O)c(=O)[nH]2)C(F)(F)F
Canonical_SMILES	O=c1[nH]cc([nH]c1=O)CCc1ccc(cc1)C(F)(F)F
InChI	1/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)/f/h17-18H
InChI_3D	1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)
AuxInfo	1/1/N:1,2,11,3,4,12,7,5,6,8,9,10,13,18,19,20,14,15,16,17/E:(1,2)(4,5)(14,15,16)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5;s8s11;s6;s7s9;s8s10;d9;d10;s13;s13;s13;s1;s2;s3;s4;s7;s11;s11;s12;s12;s14;s15;/rC:-3.4655,1.9926,0;-2.6024,3.4976,0;-4.3375,2.4926,0;-3.4744,3.9977,0;-2.6024,2.4976,0;-4.3464,3.4978,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;-5.2138,3.9952,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-5.7113,3.1278,0;-4.7163,4.8627,0;-6.0813,4.4927,0;-3.4634,1.4926,0;-2.1697,3.7482,0;-4.7691,2.2401,0;-3.4743,4.4977,0;-.4327,-.2506,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5194769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194769.sdf