CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188482 (2530471)

Formula C₁₇H₁₉F₃N₂O₂

MW 340.35

InChIKey RYRGPZHWHWAJLW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

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 2.77

logP 4.1397

PSA 49.41

MR 87.4087

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.07606

PM7_Total_Energy_ev -4705.31003

PM7_Electronic_Energy_ev -32199.78877

PM7_Dipole_Debye 1.87041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 332.73

PM7_COSMO_Volue_cubic_ang 377.23

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 3.0116214403875694

OPENEYE_Name (4~{a}~{S},8~{a}~{R})-~{N}-[3-(difluoromethyl)-4-fluoro-phenyl]-4-oxo-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoline-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCC(=O)C3C2CCCC3)C(F)F)F

Canonical_SMILES O=C1CCN([C@H]2[C@@H]1CCCC2)C(=O)Nc1ccc(c(c1)C(F)F)F

InChI 1/C17H19F3N2O2/c18-13-6-5-10(9-12(13)16(19)20)21-17(24)22-8-7-15(23)11-3-1-2-4-14(11)22/h5-6,9,11,14,16H,1-4,7-8H2,(H,21,24)/f/h21H

InChI_3D 1S/C17H19F3N2O2/c18-13-6-5-10(9-12(13)16(19)20)21-17(24)22-8-7-15(23)11-3-1-2-4-14(11)22/h5-6,9,11,14,16H,1-4,7-8H2,(H,21,24)/t11-,14+/m0/s1

AuxInfo 1/1/N:10,11,12,13,1,2,9,14,3,5,15,4,6,16,7,17,8,22,23,24,19,18,20,21/E:(19,20)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;;s10;s10;s11;s9;s7s12;s13s15;s4;s8s14s16;s5s8;d7;d8;s6;s17;s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;/rC:4.3547,4.5049,0;4.3577,5.5101,0;2.6198,4.51,0;2.6227,5.5152,0;3.4858,4.01,0;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;1.7566,6.0152,0;2.6125,1.5125,0;3.4829,3.01,0;2.5983,-1.5053,0;1.7508,3.015,0;3.4946,7.0204,0;2.2566,6.8812,0;1.2567,5.1491,0;4.7867,4.2531,0;4.7921,5.7576,0;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;1.3236,6.2651,0;3.9152,2.7587,0;

Duplicates CHEMBL5188482

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188482.sdf

Formula	C₁₇H₁₉F₃N₂O₂
MW	340.35
InChIKey	RYRGPZHWHWAJLW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
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	2.77
logP	4.1397
PSA	49.41
MR	87.4087
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.07606
PM7_Total_Energy_ev	-4705.31003
PM7_Electronic_Energy_ev	-32199.78877
PM7_Dipole_Debye	1.87041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	332.73
PM7_COSMO_Volue_cubic_ang	377.23
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	3.0116214403875694
OPENEYE_Name	(4~{a}~{S},8~{a}~{R})-~{N}-[3-(difluoromethyl)-4-fluoro-phenyl]-4-oxo-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoline-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCC(=O)C3C2CCCC3)C(F)F)F
Canonical_SMILES	O=C1CCN([C@H]2[C@@H]1CCCC2)C(=O)Nc1ccc(c(c1)C(F)F)F
InChI	1/C17H19F3N2O2/c18-13-6-5-10(9-12(13)16(19)20)21-17(24)22-8-7-15(23)11-3-1-2-4-14(11)22/h5-6,9,11,14,16H,1-4,7-8H2,(H,21,24)/f/h21H
InChI_3D	1S/C17H19F3N2O2/c18-13-6-5-10(9-12(13)16(19)20)21-17(24)22-8-7-15(23)11-3-1-2-4-14(11)22/h5-6,9,11,14,16H,1-4,7-8H2,(H,21,24)/t11-,14+/m0/s1
AuxInfo	1/1/N:10,11,12,13,1,2,9,14,3,5,15,4,6,16,7,17,8,22,23,24,19,18,20,21/E:(19,20)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;;s10;s10;s11;s9;s7s12;s13s15;s4;s8s14s16;s5s8;d7;d8;s6;s17;s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;/rC:4.3547,4.5049,0;4.3577,5.5101,0;2.6198,4.51,0;2.6227,5.5152,0;3.4858,4.01,0;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;1.7566,6.0152,0;2.6125,1.5125,0;3.4829,3.01,0;2.5983,-1.5053,0;1.7508,3.015,0;3.4946,7.0204,0;2.2566,6.8812,0;1.2567,5.1491,0;4.7867,4.2531,0;4.7921,5.7576,0;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;1.3236,6.2651,0;3.9152,2.7587,0;
Duplicates	CHEMBL5188482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188482.sdf