CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196302_s0 (2539069)

Formula C₂₀H₁₉F₄NO₃

MW 397.37

InChIKey PZCVODMJTVTAHG-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 3.95

logP 3.5997

PSA 46.61

MR 97.21

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.86929

PM7_Total_Energy_ev -5647.36488

PM7_Electronic_Energy_ev -43133.61894

PM7_Dipole_Debye 3.32666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 353.81

PM7_COSMO_Volue_cubic_ang 440.86

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -5.535

PM7_Electronigativity_ev 5.535

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 3.6221594939702055

OPENEYE_Name (3~{S})-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES c1cc(c(c(c1)F)CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C)C(F)(F)F

Canonical_SMILES O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C(C)C)Cc1c(F)cccc1C(F)(F)F

InChI 1/C20H19F4NO3/c1-12(2)25-18(27)13(11-28-19(25)8-6-14(26)7-9-19)10-15-16(20(22,23)24)4-3-5-17(15)21/h3-9,12-13H,10-11H2,1-2H3

InChI_3D 1S/C20H19F4NO3/c1-12(2)25-18(27)13(11-28-19(25)8-6-14(26)7-9-19)10-15-16(20(22,23)24)4-3-5-17(15)21/h3-9,12-13H,10-11H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,7,8,9,10,18,13,19,14,11,5,4,6,12,15,20,25,26,27,28,21,22,23,24/E:(1,2)(6,7)(8,9)(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d7;d8;s7s8;;;s12s13;s9s10;;;s5s14;s16s17;s4;s12s15s19;d11;d12;s13s15;s6;s20;s20;s20;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:7.6916,3.0286,0;7.8554,2.0421,0;6.7494,3.3791,0;7.0866,1.4025,0;6.1445,1.7529,0;5.9711,2.743,0;.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;5.3758,1.1133,0;1.6433,-2.3828,0;7.3808,-.3226,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;5.0339,3.0917,0;6.395,-.4907,0;8.3666,-.1545,0;7.5489,-1.3084,0;8.0773,3.3467,0;8.324,1.8677,0;6.6676,3.8723,0;.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;4.412,-.3293,0;.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;5.6956,.729,0;5.056,1.4977,0;1.2111,-2.1314,0;

Duplicates CHEMBL5196302_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196302_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196302_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196302_s0.sdf

Formula	C₂₀H₁₉F₄NO₃
MW	397.37
InChIKey	PZCVODMJTVTAHG-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	3.95
logP	3.5997
PSA	46.61
MR	97.21
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.86929
PM7_Total_Energy_ev	-5647.36488
PM7_Electronic_Energy_ev	-43133.61894
PM7_Dipole_Debye	3.32666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	353.81
PM7_COSMO_Volue_cubic_ang	440.86
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-5.535
PM7_Electronigativity_ev	5.535
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	3.6221594939702055
OPENEYE_Name	(3~{S})-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-isopropyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1cc(c(c(c1)F)CC2C(=O)N(C3(C=CC(=O)C=C3)OC2)C(C)C)C(F)(F)F
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OC[C@@H](C(=O)N2C(C)C)Cc1c(F)cccc1C(F)(F)F
InChI	1/C20H19F4NO3/c1-12(2)25-18(27)13(11-28-19(25)8-6-14(26)7-9-19)10-15-16(20(22,23)24)4-3-5-17(15)21/h3-9,12-13H,10-11H2,1-2H3
InChI_3D	1S/C20H19F4NO3/c1-12(2)25-18(27)13(11-28-19(25)8-6-14(26)7-9-19)10-15-16(20(22,23)24)4-3-5-17(15)21/h3-9,12-13H,10-11H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,7,8,9,10,18,13,19,14,11,5,4,6,12,15,20,25,26,27,28,21,22,23,24/E:(1,2)(6,7)(8,9)(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;d7;d8;s7s8;;;s12s13;s9s10;;;s5s14;s16s17;s4;s12s15s19;d11;d12;s13s15;s6;s20;s20;s20;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:7.6916,3.0286,0;7.8554,2.0421,0;6.7494,3.3791,0;7.0866,1.4025,0;6.1445,1.7529,0;5.9711,2.743,0;.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;5.3758,1.1133,0;1.6433,-2.3828,0;7.3808,-.3226,0;2.5231,-.87,0;-1,-.0014,0;4.0192,-1.7415,0;2.5231,.8716,0;5.0339,3.0917,0;6.395,-.4907,0;8.3666,-.1545,0;7.5489,-1.3084,0;8.0773,3.3467,0;8.324,1.8677,0;6.6676,3.8723,0;.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;4.412,-.3293,0;.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;5.6956,.729,0;5.056,1.4977,0;1.2111,-2.1314,0;
Duplicates	CHEMBL5196302_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196302_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196302_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196302_s0.sdf