CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190725 (2532978)

Formula C₁₆H₁₇F₃N₂O₂

MW 326.32

InChIKey QTBDDMPSAMJGRB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.4803

PSA 49.41

MR 82.2567

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.43236

PM7_Total_Energy_ev -4555.16077

PM7_Electronic_Energy_ev -30203.86744

PM7_Dipole_Debye 3.91352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 316.16

PM7_COSMO_Volue_cubic_ang 358.06

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 3.0713062075710504

OPENEYE_Name (4~{a}~{S},8~{a}~{R})-4-oxo-~{N}-(3,4,5-trifluorophenyl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoline-1-carboxamide

SMILES c1c(cc(c(c1F)F)F)NC(=O)N2CCC(=O)C3C2CCCC3

Canonical_SMILES O=C1CCN([C@H]2[C@@H]1CCCC2)C(=O)Nc1cc(F)c(c(c1)F)F

InChI 1/C16H17F3N2O2/c17-11-7-9(8-12(18)15(11)19)20-16(23)21-6-5-14(22)10-3-1-2-4-13(10)21/h7-8,10,13H,1-6H2,(H,20,23)/f/h20H

InChI_3D 1S/C16H17F3N2O2/c17-11-7-9(8-12(18)15(11)19)20-16(23)21-6-5-14(22)10-3-1-2-4-13(10)21/h7-8,10,13H,1-6H2,(H,20,23)/t10-,13+/m0/s1

AuxInfo 1/1/N:10,11,12,13,9,14,1,2,3,15,4,5,16,7,6,8,21,22,23,18,17,19,20/E:(7,8)(11,12)(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s7;;s10;s10;s11;s9;s7s12;s13s15;s8s14s16;s3s8;d7;d8;s4;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:4.3547,4.5049,0;2.6198,4.51,0;3.4858,4.01,0;4.3577,5.5101,0;2.6227,5.5152,0;3.4917,6.0204,0;2.6039,-.5053,0;2.6154,2.5125,0;3.4805,-.0073,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6125,1.5125,0;3.4829,3.01,0;2.5983,-1.5053,0;1.7508,3.015,0;5.2266,6.005,0;1.7566,6.0152,0;3.4946,7.0204,0;4.7867,4.2531,0;2.1864,4.2606,0;3.9733,.077,0;3.6487,-.4782,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;1.3047,.2511,0;2.174,.7581,0;3.9152,2.7587,0;

Duplicates CHEMBL5190725

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190725.sdf

Formula	C₁₆H₁₇F₃N₂O₂
MW	326.32
InChIKey	QTBDDMPSAMJGRB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.4803
PSA	49.41
MR	82.2567
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.43236
PM7_Total_Energy_ev	-4555.16077
PM7_Electronic_Energy_ev	-30203.86744
PM7_Dipole_Debye	3.91352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	316.16
PM7_COSMO_Volue_cubic_ang	358.06
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	3.0713062075710504
OPENEYE_Name	(4~{a}~{S},8~{a}~{R})-4-oxo-~{N}-(3,4,5-trifluorophenyl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoline-1-carboxamide
SMILES	c1c(cc(c(c1F)F)F)NC(=O)N2CCC(=O)C3C2CCCC3
Canonical_SMILES	O=C1CCN([C@H]2[C@@H]1CCCC2)C(=O)Nc1cc(F)c(c(c1)F)F
InChI	1/C16H17F3N2O2/c17-11-7-9(8-12(18)15(11)19)20-16(23)21-6-5-14(22)10-3-1-2-4-13(10)21/h7-8,10,13H,1-6H2,(H,20,23)/f/h20H
InChI_3D	1S/C16H17F3N2O2/c17-11-7-9(8-12(18)15(11)19)20-16(23)21-6-5-14(22)10-3-1-2-4-13(10)21/h7-8,10,13H,1-6H2,(H,20,23)/t10-,13+/m0/s1
AuxInfo	1/1/N:10,11,12,13,9,14,1,2,3,15,4,5,16,7,6,8,21,22,23,18,17,19,20/E:(7,8)(11,12)(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s7;;s10;s10;s11;s9;s7s12;s13s15;s8s14s16;s3s8;d7;d8;s4;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:4.3547,4.5049,0;2.6198,4.51,0;3.4858,4.01,0;4.3577,5.5101,0;2.6227,5.5152,0;3.4917,6.0204,0;2.6039,-.5053,0;2.6154,2.5125,0;3.4805,-.0073,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6125,1.5125,0;3.4829,3.01,0;2.5983,-1.5053,0;1.7508,3.015,0;5.2266,6.005,0;1.7566,6.0152,0;3.4946,7.0204,0;4.7867,4.2531,0;2.1864,4.2606,0;3.9733,.077,0;3.6487,-.4782,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;3.6585,1.4703,0;3.9768,.9121,0;1.3047,.2511,0;2.174,.7581,0;3.9152,2.7587,0;
Duplicates	CHEMBL5190725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190725.sdf