CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190089 (2532265)

Formula C₁₉H₁₆ClF₄N₃O₃

MW 445.81

InChIKey IPOQPOQPDJNYRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.3955

PSA 73.74

MR 103.912

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.56033

PM7_Total_Energy_ev -6124.0116

PM7_Electronic_Energy_ev -46889.96585

PM7_Dipole_Debye 3.84421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 380.42

PM7_COSMO_Volue_cubic_ang 470.7

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.274101268537811

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

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

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

InChI 1/C19H16ClF4N3O3/c1-9-5-10(19(22,23)24)6-15(25-9)27-16(29)8-14(28)17(27)18(30)26(2)11-3-4-13(21)12(20)7-11/h3-7,14,17,28H,8H2,1-2H3

InChI_3D 1S/C19H16ClF4N3O3/c1-9-5-10(19(22,23)24)6-15(25-9)27-16(29)8-14(28)17(27)18(30)26(2)11-3-4-13(21)12(20)7-11/h3-7,14,17,28H,8H2,1-2H3/t14-,17+/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,14,10,6,7,9,8,16,11,12,15,13,19,30,26,27,28,29,20,22,21,25,23,24/E:(22,23,24)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s5d8;s3;d4;;;s12;s13;s14s15;s10;;s6;d10s11;s11s12s15;s7s13s18;d12;d13;s16;s8;s19;s19;s19;s9;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s25;/rC:2.8837,5.7527,0;3.3923,6.6138,0;-.8675,.4975,0;.8675,.4975,0;1.3872,6.6308,0;;1.8837,5.7568,0;2.8958,7.4878,0;1.8907,7.5007,0;-.8675,1.5027,0;.8675,1.5027,0;3.2991,1.9654,0;1.4955,3.3773,0;3.9734,2.7037,0;2.4955,3.3718,0;3.4766,3.5733,0;-1.735,2.0001,0;.0003,4.2517,0;0,-1,0;0,2.0104,0;2.3856,2.3732,0;1.0003,4.2461,0;3.503,.9864,0;.9907,2.5141,0;5.079,4.2766,0;3.4044,8.3488,0;1,-1,0;-1,-1,0;0,-2,0;1.3968,8.3702,0;3.1307,5.3179,0;3.8923,6.6095,0;-1.3001,.2469,0;1.3001,.2469,0;.8872,6.6328,0;4.3795,2.9954,0;4.3057,2.3301,0;2.4463,3.8694,0;3.325,4.0497,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.0024,3.7517,0;.0031,4.7517,0;-.4997,4.2544,0;5.1339,4.7736,0;

Duplicates CHEMBL5190089

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190089.sdf

Formula	C₁₉H₁₆ClF₄N₃O₃
MW	445.81
InChIKey	IPOQPOQPDJNYRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.3955
PSA	73.74
MR	103.912
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.56033
PM7_Total_Energy_ev	-6124.0116
PM7_Electronic_Energy_ev	-46889.96585
PM7_Dipole_Debye	3.84421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	380.42
PM7_COSMO_Volue_cubic_ang	470.7
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.274101268537811
OPENEYE_Name	(2~{S},3~{R})-~{N}-(3-chloro-4-fluoro-phenyl)-3-hydroxy-~{N}-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridyl]-5-oxo-pyrrolidine-2-carboxamide
SMILES	c1cc(c(cc1N(C(=O)C2C(CC(=O)N2c3cc(cc(n3)C)C(F)(F)F)O)C)Cl)F
Canonical_SMILES	Cc1nc(cc(c1)C(F)(F)F)N1C(=O)C[C@H]([C@H]1C(=O)N(c1ccc(c(c1)Cl)F)C)O
InChI	1/C19H16ClF4N3O3/c1-9-5-10(19(22,23)24)6-15(25-9)27-16(29)8-14(28)17(27)18(30)26(2)11-3-4-13(21)12(20)7-11/h3-7,14,17,28H,8H2,1-2H3
InChI_3D	1S/C19H16ClF4N3O3/c1-9-5-10(19(22,23)24)6-15(25-9)27-16(29)8-14(28)17(27)18(30)26(2)11-3-4-13(21)12(20)7-11/h3-7,14,17,28H,8H2,1-2H3/t14-,17+/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,14,10,6,7,9,8,16,11,12,15,13,19,30,26,27,28,29,20,22,21,25,23,24/E:(22,23,24)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s5d8;s3;d4;;;s12;s13;s14s15;s10;;s6;d10s11;s11s12s15;s7s13s18;d12;d13;s16;s8;s19;s19;s19;s9;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s25;/rC:2.8837,5.7527,0;3.3923,6.6138,0;-.8675,.4975,0;.8675,.4975,0;1.3872,6.6308,0;;1.8837,5.7568,0;2.8958,7.4878,0;1.8907,7.5007,0;-.8675,1.5027,0;.8675,1.5027,0;3.2991,1.9654,0;1.4955,3.3773,0;3.9734,2.7037,0;2.4955,3.3718,0;3.4766,3.5733,0;-1.735,2.0001,0;.0003,4.2517,0;0,-1,0;0,2.0104,0;2.3856,2.3732,0;1.0003,4.2461,0;3.503,.9864,0;.9907,2.5141,0;5.079,4.2766,0;3.4044,8.3488,0;1,-1,0;-1,-1,0;0,-2,0;1.3968,8.3702,0;3.1307,5.3179,0;3.8923,6.6095,0;-1.3001,.2469,0;1.3001,.2469,0;.8872,6.6328,0;4.3795,2.9954,0;4.3057,2.3301,0;2.4463,3.8694,0;3.325,4.0497,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.0024,3.7517,0;.0031,4.7517,0;-.4997,4.2544,0;5.1339,4.7736,0;
Duplicates	CHEMBL5190089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190089.sdf