CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187033_s0 (2528914)

Formula C₂₀H₁₉ClF₃NO₃

MW 413.83

InChIKey OQIOPTWXJJRSDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.114

PSA 46.61

MR 102.262

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.10193

PM7_Total_Energy_ev -5448.98688

PM7_Electronic_Energy_ev -41984.11389

PM7_Dipole_Debye 2.61967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 364.86

PM7_COSMO_Volue_cubic_ang 462.99

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -5.6625

PM7_Electronigativity_ev 5.6625

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 3.7958927725819818

OPENEYE_Name (3~{S})-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES c1cc(c(cc1C(F)(F)F)CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C)Cl

Canonical_SMILES CC(N1C(=O)[C@H](CO[C@@]21C=CC(=O)C=C2)Cc1cc(ccc1Cl)C(F)(F)F)C

InChI 1/C20H19ClF3NO3/c1-12(2)25-18(27)14(11-28-19(25)7-5-16(26)6-8-19)9-13-10-15(20(22,23)24)3-4-17(13)21/h3-8,10,12,14H,9,11H2,1-2H3

InChI_3D 1S/C20H19ClF3NO3/c1-12(2)25-18(27)14(11-28-19(25)7-5-16(26)6-8-19)9-13-10-15(20(22,23)24)3-4-17(13)21/h3-8,10,12,14H,9,11H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:16,17,1,2,7,8,9,10,18,3,13,19,5,14,4,11,6,12,15,20,28,25,26,27,21,22,23,24/E:(1,2)(5,6)(7,8)(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;d7;d8;s7s8;;;s12s13;s9s10;;;s5s14;s16s17;s4;s12s15s19;d11;d12;s13s15;s20;s20;s20;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:7.6521,-3.0876,0;7.8345,-2.0991,0;5.9459,-2.7727,0;6.7087,-3.4194,0;6.1283,-1.7842,0;7.0736,-1.4423,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3655,-1.1376,0;1.6433,-2.3828,0;6.5273,-4.4028,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;5.5439,-4.2213,0;7.5107,-4.5842,0;6.3458,-5.3862,0;7.2551,-.459,0;8.0321,-3.4125,0;8.3062,-1.9332,0;5.475,-2.9406,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.0422,-1.519,0;5.6888,-.7562,0;1.2111,-2.1314,0;

Duplicates CHEMBL5187033_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187033_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187033_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187033_s0.sdf

Formula	C₂₀H₁₉ClF₃NO₃
MW	413.83
InChIKey	OQIOPTWXJJRSDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.114
PSA	46.61
MR	102.262
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.10193
PM7_Total_Energy_ev	-5448.98688
PM7_Electronic_Energy_ev	-41984.11389
PM7_Dipole_Debye	2.61967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	364.86
PM7_COSMO_Volue_cubic_ang	462.99
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-5.6625
PM7_Electronigativity_ev	5.6625
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	3.7958927725819818
OPENEYE_Name	(3~{S})-3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1cc(c(cc1C(F)(F)F)CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C)Cl
Canonical_SMILES	CC(N1C(=O)[C@H](CO[C@@]21C=CC(=O)C=C2)Cc1cc(ccc1Cl)C(F)(F)F)C
InChI	1/C20H19ClF3NO3/c1-12(2)25-18(27)14(11-28-19(25)7-5-16(26)6-8-19)9-13-10-15(20(22,23)24)3-4-17(13)21/h3-8,10,12,14H,9,11H2,1-2H3
InChI_3D	1S/C20H19ClF3NO3/c1-12(2)25-18(27)14(11-28-19(25)7-5-16(26)6-8-19)9-13-10-15(20(22,23)24)3-4-17(13)21/h3-8,10,12,14H,9,11H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:16,17,1,2,7,8,9,10,18,3,13,19,5,14,4,11,6,12,15,20,28,25,26,27,21,22,23,24/E:(1,2)(5,6)(7,8)(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;d7;d8;s7s8;;;s12s13;s9s10;;;s5s14;s16s17;s4;s12s15s19;d11;d12;s13s15;s20;s20;s20;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:7.6521,-3.0876,0;7.8345,-2.0991,0;5.9459,-2.7727,0;6.7087,-3.4194,0;6.1283,-1.7842,0;7.0736,-1.4423,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.1405,-3.2472,0;2.5077,-2.8855,0;5.3655,-1.1376,0;1.6433,-2.3828,0;6.5273,-4.4028,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;5.5439,-4.2213,0;7.5107,-4.5842,0;6.3458,-5.3862,0;7.2551,-.459,0;8.0321,-3.4125,0;8.3062,-1.9332,0;5.475,-2.9406,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;.7083,-2.9958,0;1.5727,-3.4986,0;.8891,-3.6794,0;2.2563,-3.3177,0;2.7591,-2.4533,0;2.9399,-3.1369,0;5.0422,-1.519,0;5.6888,-.7562,0;1.2111,-2.1314,0;
Duplicates	CHEMBL5187033_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187033_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187033_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187033_s0.sdf