CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190397_s0 (2532613)

Formula C₂₁H₁₉F₆NO₃

MW 447.39

InChIKey QXOSRUUNCVVKGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

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 4.72

logP 4.4794

PSA 46.61

MR 102.254

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.62773

PM7_Total_Energy_ev -6702.48035

PM7_Electronic_Energy_ev -50185.65407

PM7_Dipole_Debye 3.46626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 391.16

PM7_COSMO_Volue_cubic_ang 487.07

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -5.7835

PM7_Electronigativity_ev 5.7835

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 3.9477011979228136

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

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C

Canonical_SMILES CC(N1C(=O)[C@H](CO[C@@]21C=CC(=O)C=C2)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C21H19F6NO3/c1-12(2)28-18(30)14(11-31-19(28)5-3-17(29)4-6-19)7-13-8-15(20(22,23)24)10-16(9-13)21(25,26)27/h3-6,8-10,12,14H,7,11H2,1-2H3

InChI_3D 1S/C21H19F6NO3/c1-12(2)28-18(30)14(11-31-19(28)5-3-17(29)4-6-19)7-13-8-15(20(22,23)24)10-16(9-13)21(25,26)27/h3-6,8-10,12,14H,7,11H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:16,17,7,8,9,10,18,1,2,3,13,19,4,14,5,6,11,12,15,20,21,26,27,28,29,30,31,22,23,24,25/E:(1,2)(3,4)(5,6)(8,9)(15,16)(20,21)(22,23,24,25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8;s7s8;;;s12s13;s9s10;;;s4s14;s16s17;s5;s6;s12s15s19;d11;d12;s13s15;s20;s20;s20;s21;s21;s21;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:5.9512,-2.7684,0;7.0751,-1.4465,0;7.658,-3.0807,0;6.1283,-1.7842,0;6.7112,-3.4184,0;7.8448,-2.093,0;.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;6.5298,-4.4018,0;8.7866,-1.7571,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;7.5132,-4.5832,0;5.5464,-4.2203,0;6.3484,-5.3852,0;8.4507,-.8152,0;9.1226,-2.699,0;9.7285,-1.4211,0;5.4803,-2.9364,0;7.1637,-.9544,0;8.038,-3.4056,0;.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 CHEMBL5190397_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190397_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190397_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190397_s0.sdf

Formula	C₂₁H₁₉F₆NO₃
MW	447.39
InChIKey	QXOSRUUNCVVKGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
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	4.72
logP	4.4794
PSA	46.61
MR	102.254
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.62773
PM7_Total_Energy_ev	-6702.48035
PM7_Electronic_Energy_ev	-50185.65407
PM7_Dipole_Debye	3.46626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	391.16
PM7_COSMO_Volue_cubic_ang	487.07
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-5.7835
PM7_Electronigativity_ev	5.7835
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	3.9477011979228136
OPENEYE_Name	(3~{S})-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C
Canonical_SMILES	CC(N1C(=O)[C@H](CO[C@@]21C=CC(=O)C=C2)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C21H19F6NO3/c1-12(2)28-18(30)14(11-31-19(28)5-3-17(29)4-6-19)7-13-8-15(20(22,23)24)10-16(9-13)21(25,26)27/h3-6,8-10,12,14H,7,11H2,1-2H3
InChI_3D	1S/C21H19F6NO3/c1-12(2)28-18(30)14(11-31-19(28)5-3-17(29)4-6-19)7-13-8-15(20(22,23)24)10-16(9-13)21(25,26)27/h3-6,8-10,12,14H,7,11H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:16,17,7,8,9,10,18,1,2,3,13,19,4,14,5,6,11,12,15,20,21,26,27,28,29,30,31,22,23,24,25/E:(1,2)(3,4)(5,6)(8,9)(15,16)(20,21)(22,23,24,25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8;s7s8;;;s12s13;s9s10;;;s4s14;s16s17;s5;s6;s12s15s19;d11;d12;s13s15;s20;s20;s20;s21;s21;s21;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:5.9512,-2.7684,0;7.0751,-1.4465,0;7.658,-3.0807,0;6.1283,-1.7842,0;6.7112,-3.4184,0;7.8448,-2.093,0;.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;6.5298,-4.4018,0;8.7866,-1.7571,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;7.5132,-4.5832,0;5.5464,-4.2203,0;6.3484,-5.3852,0;8.4507,-.8152,0;9.1226,-2.699,0;9.7285,-1.4211,0;5.4803,-2.9364,0;7.1637,-.9544,0;8.038,-3.4056,0;.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	CHEMBL5190397_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190397_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190397_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190397_s0.sdf