CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191330 (2533642)

Formula C₁₉H₁₆ClF₄N₃O₄

MW 461.81

InChIKey YJJOABOMFPGRED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.3663

PSA 93.97

MR 105.074

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.095

PM7_Total_Energy_ev -6418.9412

PM7_Electronic_Energy_ev -48944.36467

PM7_Dipole_Debye 5.09802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 402.74

PM7_COSMO_Volue_cubic_ang 476.42

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.2557909765672925

OPENEYE_Name (2~{S},3~{S},4~{S})-~{N}-(3-chloro-4-fluoro-phenyl)-3,4-dihydroxy-~{N}-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridyl]-5-oxo-pyrrolidine-2-carboxamide

SMILES c1cc(c(cc1N(C(=O)C2C(C(C(=O)N2c3cc(cc(n3)C)C(F)(F)F)O)O)C)Cl)F

Canonical_SMILES Cc1nc(cc(c1)C(F)(F)F)N1C(=O)[C@H]([C@H]([C@H]1C(=O)N(c1ccc(c(c1)Cl)F)C)O)O

InChI 1/C19H16ClF4N3O4/c1-8-5-9(19(22,23)24)6-13(25-8)27-14(15(28)16(29)18(27)31)17(30)26(2)10-3-4-12(21)11(20)7-10/h3-7,14-16,28-29H,1-2H3

InChI_3D 1S/C19H16ClF4N3O4/c1-8-5-9(19(22,23)24)6-13(25-8)27-14(15(28)16(29)18(27)31)17(30)26(2)10-3-4-12(21)11(20)7-10/h3-7,14-16,28-29H,1-2H3/t14-,15-,16-/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,10,6,7,9,8,11,15,16,14,13,12,19,31,27,28,29,30,20,22,21,26,25,24,23/E:(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFClHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s5d8;s3;d4;;;s12;s13;s14s15;s10;;s6;d10s11;s11s12s15;s7s13s18;d12;d13;s14;s16;s8;s19;s19;s19;s9;s1;s2;s3;s4;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s25;s26;/rC:2.1337,5.7569,0;2.6423,6.6179,0;-.8675,.4975,0;.8675,.4975,0;.6372,6.635,0;;1.1337,5.7609,0;2.1458,7.4919,0;1.1407,7.5049,0;-.8675,1.5027,0;.8675,1.5027,0;3.2991,1.9654,0;.7455,3.3815,0;3.9734,2.7037,0;2.4955,3.3718,0;3.4766,3.5733,0;-1.735,2.0001,0;-.7497,4.2558,0;0,-1,0;0,2.0104,0;2.3856,2.3732,0;.2503,4.2503,0;3.503,.9864,0;.2407,2.5182,0;5.3947,3.7247,0;3.1734,4.5262,0;2.6544,8.3529,0;1,-1,0;-1,-1,0;0,-2,0;.6468,8.3744,0;2.3807,5.3221,0;3.1423,6.6137,0;-1.3001,.2469,0;1.3001,.2469,0;.1372,6.637,0;4.3057,2.3301,0;2.4463,3.8694,0;3.9344,3.7742,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.7524,3.7558,0;-.7469,4.7558,0;-1.2497,4.2586,0;5.8504,3.5189,0;3.5102,4.8957,0;

Duplicates CHEMBL5191330;CHEMBL5198552

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191330.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191330.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191330.sdf

Formula	C₁₉H₁₆ClF₄N₃O₄
MW	461.81
InChIKey	YJJOABOMFPGRED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.3663
PSA	93.97
MR	105.074
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.095
PM7_Total_Energy_ev	-6418.9412
PM7_Electronic_Energy_ev	-48944.36467
PM7_Dipole_Debye	5.09802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	402.74
PM7_COSMO_Volue_cubic_ang	476.42
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.2557909765672925
OPENEYE_Name	(2~{S},3~{S},4~{S})-~{N}-(3-chloro-4-fluoro-phenyl)-3,4-dihydroxy-~{N}-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridyl]-5-oxo-pyrrolidine-2-carboxamide
SMILES	c1cc(c(cc1N(C(=O)C2C(C(C(=O)N2c3cc(cc(n3)C)C(F)(F)F)O)O)C)Cl)F
Canonical_SMILES	Cc1nc(cc(c1)C(F)(F)F)N1C(=O)[C@H]([C@H]([C@H]1C(=O)N(c1ccc(c(c1)Cl)F)C)O)O
InChI	1/C19H16ClF4N3O4/c1-8-5-9(19(22,23)24)6-13(25-8)27-14(15(28)16(29)18(27)31)17(30)26(2)10-3-4-12(21)11(20)7-10/h3-7,14-16,28-29H,1-2H3
InChI_3D	1S/C19H16ClF4N3O4/c1-8-5-9(19(22,23)24)6-13(25-8)27-14(15(28)16(29)18(27)31)17(30)26(2)10-3-4-12(21)11(20)7-10/h3-7,14-16,28-29H,1-2H3/t14-,15-,16-/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,10,6,7,9,8,11,15,16,14,13,12,19,31,27,28,29,30,20,22,21,26,25,24,23/E:(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFClHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s5d8;s3;d4;;;s12;s13;s14s15;s10;;s6;d10s11;s11s12s15;s7s13s18;d12;d13;s14;s16;s8;s19;s19;s19;s9;s1;s2;s3;s4;s5;s14;s15;s16;s17;s17;s17;s18;s18;s18;s25;s26;/rC:2.1337,5.7569,0;2.6423,6.6179,0;-.8675,.4975,0;.8675,.4975,0;.6372,6.635,0;;1.1337,5.7609,0;2.1458,7.4919,0;1.1407,7.5049,0;-.8675,1.5027,0;.8675,1.5027,0;3.2991,1.9654,0;.7455,3.3815,0;3.9734,2.7037,0;2.4955,3.3718,0;3.4766,3.5733,0;-1.735,2.0001,0;-.7497,4.2558,0;0,-1,0;0,2.0104,0;2.3856,2.3732,0;.2503,4.2503,0;3.503,.9864,0;.2407,2.5182,0;5.3947,3.7247,0;3.1734,4.5262,0;2.6544,8.3529,0;1,-1,0;-1,-1,0;0,-2,0;.6468,8.3744,0;2.3807,5.3221,0;3.1423,6.6137,0;-1.3001,.2469,0;1.3001,.2469,0;.1372,6.637,0;4.3057,2.3301,0;2.4463,3.8694,0;3.9344,3.7742,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.7524,3.7558,0;-.7469,4.7558,0;-1.2497,4.2586,0;5.8504,3.5189,0;3.5102,4.8957,0;
Duplicates	CHEMBL5191330;CHEMBL5198552
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191330.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191330.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191330.sdf