CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195602_s0_t0 (2538338)

Formula C₁₇H₁₈F₃NO₂

MW 325.33

InChIKey FYDLSSRAEYSYHK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 3.71

logP 4.3451

PSA 46.17

MR 80.5082

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.46797

PM7_Total_Energy_ev -4505.90114

PM7_Electronic_Energy_ev -28786.69931

PM7_Dipole_Debye 6.87395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -1.514

PM7_COSMO_Area_square_ang 340.35

PM7_COSMO_Volue_cubic_ang 376.16

PM7_Electron_Affinity_ev 1.514

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -5.553

PM7_Electronigativity_ev 5.553

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 3.817257860856648

OPENEYE_Name ~{N}-[(5~{R})-5-isopropyl-3-oxo-cyclohexen-1-yl]-4-(trifluoromethyl)benzamide

SMILES c1cc(ccc1C(=O)NC2=CC(=O)CC(C2)C(C)C)C(F)(F)F

Canonical_SMILES CC([C@@H]1CC(=CC(=O)C1)NC(=O)c1ccc(cc1)C(F)(F)F)C

InChI 1/C17H18F3NO2/c1-10(2)12-7-14(9-15(22)8-12)21-16(23)11-3-5-13(6-4-11)17(18,19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C17H18F3NO2/c1-10(2)12-7-14(9-15(22)8-12)21-16(23)11-3-5-13(6-4-11)17(18,19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,21,23)/t12-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,11,12,7,16,5,13,6,8,9,10,17,21,22,23,18,19,20/E:(1,2)(3,4)(5,6)(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;s8;s9;s11s12;;;s13s14s15;s6;s8s10;d9;d10;s17;s17;s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.0007,-3.0013,0;-.866,-2.5,0;.0037,-4.0013,0;0,-1,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;-1.7403,-4.009,0;-3.6377,-4.6889,0;-4.4483,-3.5301,0;-3.4636,-3.7042,0;0,3.0104,0;-.866,-1.5,0;.8711,-4.4988,0;.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-1.9066,-2.5339,0;-2.2284,-3.0895,0;-1.1855,-4.8899,0;-.5434,-4.8871,0;-1.9097,-4.4794,0;-4.1301,-4.6019,0;-3.1453,-4.776,0;-3.7248,-5.1813,0;-4.3612,-3.0377,0;-4.5353,-4.0224,0;-4.9406,-3.443,0;-3.3765,-3.2119,0;-1.299,-1.25,0;

Duplicates CHEMBL5195602_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t0.sdf

Formula	C₁₇H₁₈F₃NO₂
MW	325.33
InChIKey	FYDLSSRAEYSYHK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	3.71
logP	4.3451
PSA	46.17
MR	80.5082
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.46797
PM7_Total_Energy_ev	-4505.90114
PM7_Electronic_Energy_ev	-28786.69931
PM7_Dipole_Debye	6.87395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-1.514
PM7_COSMO_Area_square_ang	340.35
PM7_COSMO_Volue_cubic_ang	376.16
PM7_Electron_Affinity_ev	1.514
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-5.553
PM7_Electronigativity_ev	5.553
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	3.817257860856648
OPENEYE_Name	~{N}-[(5~{R})-5-isopropyl-3-oxo-cyclohexen-1-yl]-4-(trifluoromethyl)benzamide
SMILES	c1cc(ccc1C(=O)NC2=CC(=O)CC(C2)C(C)C)C(F)(F)F
Canonical_SMILES	CC([C@@H]1CC(=CC(=O)C1)NC(=O)c1ccc(cc1)C(F)(F)F)C
InChI	1/C17H18F3NO2/c1-10(2)12-7-14(9-15(22)8-12)21-16(23)11-3-5-13(6-4-11)17(18,19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C17H18F3NO2/c1-10(2)12-7-14(9-15(22)8-12)21-16(23)11-3-5-13(6-4-11)17(18,19)20/h3-6,9-10,12H,7-8H2,1-2H3,(H,21,23)/t12-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,11,12,7,16,5,13,6,8,9,10,17,21,22,23,18,19,20/E:(1,2)(3,4)(5,6)(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;s8;s9;s11s12;;;s13s14s15;s6;s8s10;d9;d10;s17;s17;s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.0007,-3.0013,0;-.866,-2.5,0;.0037,-4.0013,0;0,-1,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;-1.7403,-4.009,0;-3.6377,-4.6889,0;-4.4483,-3.5301,0;-3.4636,-3.7042,0;0,3.0104,0;-.866,-1.5,0;.8711,-4.4988,0;.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-1.9066,-2.5339,0;-2.2284,-3.0895,0;-1.1855,-4.8899,0;-.5434,-4.8871,0;-1.9097,-4.4794,0;-4.1301,-4.6019,0;-3.1453,-4.776,0;-3.7248,-5.1813,0;-4.3612,-3.0377,0;-4.5353,-4.0224,0;-4.9406,-3.443,0;-3.3765,-3.2119,0;-1.299,-1.25,0;
Duplicates	CHEMBL5195602_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195602_s0_t0.sdf