CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191696 (2534026)

Formula C₁₈H₁₄ClF₄N₃O₃

MW 431.78

InChIKey MLVYYPOQUOHSGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.2545

PSA 62.74

MR 99.417

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.96181

PM7_Total_Energy_ev -5973.68512

PM7_Electronic_Energy_ev -43459.29096

PM7_Dipole_Debye 3.6324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 382.79

PM7_COSMO_Volue_cubic_ang 441.06

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 3.2715787687265916

OPENEYE_Name (4~{S})-~{N}-(3-chloro-2-fluoro-phenyl)-~{N}-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridyl]-2-oxo-oxazolidine-4-carboxamide

SMILES c1cc(c(c(c1)Cl)F)N(C(=O)C2COC(=O)N2c3cc(cc(n3)C)C(F)(F)F)C

Canonical_SMILES O=C(N(c1cccc(c1F)Cl)C)[C@@H]1COC(=O)N1c1nc(C)cc(c1)C(F)(F)F

InChI 1/C18H14ClF4N3O3/c1-9-6-10(18(21,22)23)7-14(24-9)26-13(8-29-17(26)28)16(27)25(2)12-5-3-4-11(19)15(12)20/h3-7,13H,8H2,1-2H3

InChI_3D 1S/C18H14ClF4N3O3/c1-9-6-10(18(21,22)23)7-14(24-9)26-13(8-29-17(26)28)16(27)25(2)12-5-3-4-11(19)15(12)20/h3-7,13H,8H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:16,17,1,3,2,4,5,14,10,6,9,7,15,11,8,13,12,18,29,25,26,27,28,19,21,20,23,22,24/E:(21,22,23)/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2;d7;d3s8;s4;d5;;;;s13s14;s10;;s6;d10s11;s11s12s15;s7s13s17;d12;d13;s12s14;s8;s18;s18;s18;s9;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:3.3796,6.6135,0;2.8735,5.751,0;2.8807,7.4861,0;-.8675,.4975,0;.8675,.4975,0;;1.8735,5.7522,0;1.3745,6.6248,0;1.8756,7.4962,0;-.8675,1.5027,0;.8675,1.5027,0;3.299,1.9621,0;1.4921,3.3716,0;3.4712,3.5725,0;2.4921,3.3689,0;-1.735,2.0001,0;-.0056,4.2417,0;0,-1,0;0,2.0104,0;2.3856,2.3732,0;.9944,4.239,0;3.5038,.9833,0;.9898,2.507,0;3.9727,2.7071,0;.3745,6.626,0;1,-1,0;-1,-1,0;0,-2,0;1.3792,8.3642,0;3.8796,6.6107,0;3.1217,5.3169,0;3.1337,7.9173,0;-1.3001,.2469,0;1.3001,.2469,0;3.3178,4.0484,0;3.928,3.7757,0;2.4416,3.8664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.0042,4.7417,0;-.0069,3.7417,0;-.5056,4.243,0;

Duplicates CHEMBL5191696

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191696.sdf

Formula	C₁₈H₁₄ClF₄N₃O₃
MW	431.78
InChIKey	MLVYYPOQUOHSGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.2545
PSA	62.74
MR	99.417
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.96181
PM7_Total_Energy_ev	-5973.68512
PM7_Electronic_Energy_ev	-43459.29096
PM7_Dipole_Debye	3.6324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	382.79
PM7_COSMO_Volue_cubic_ang	441.06
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	3.2715787687265916
OPENEYE_Name	(4~{S})-~{N}-(3-chloro-2-fluoro-phenyl)-~{N}-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridyl]-2-oxo-oxazolidine-4-carboxamide
SMILES	c1cc(c(c(c1)Cl)F)N(C(=O)C2COC(=O)N2c3cc(cc(n3)C)C(F)(F)F)C
Canonical_SMILES	O=C(N(c1cccc(c1F)Cl)C)[C@@H]1COC(=O)N1c1nc(C)cc(c1)C(F)(F)F
InChI	1/C18H14ClF4N3O3/c1-9-6-10(18(21,22)23)7-14(24-9)26-13(8-29-17(26)28)16(27)25(2)12-5-3-4-11(19)15(12)20/h3-7,13H,8H2,1-2H3
InChI_3D	1S/C18H14ClF4N3O3/c1-9-6-10(18(21,22)23)7-14(24-9)26-13(8-29-17(26)28)16(27)25(2)12-5-3-4-11(19)15(12)20/h3-7,13H,8H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:16,17,1,3,2,4,5,14,10,6,9,7,15,11,8,13,12,18,29,25,26,27,28,19,21,20,23,22,24/E:(21,22,23)/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2;d7;d3s8;s4;d5;;;;s13s14;s10;;s6;d10s11;s11s12s15;s7s13s17;d12;d13;s12s14;s8;s18;s18;s18;s9;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:3.3796,6.6135,0;2.8735,5.751,0;2.8807,7.4861,0;-.8675,.4975,0;.8675,.4975,0;;1.8735,5.7522,0;1.3745,6.6248,0;1.8756,7.4962,0;-.8675,1.5027,0;.8675,1.5027,0;3.299,1.9621,0;1.4921,3.3716,0;3.4712,3.5725,0;2.4921,3.3689,0;-1.735,2.0001,0;-.0056,4.2417,0;0,-1,0;0,2.0104,0;2.3856,2.3732,0;.9944,4.239,0;3.5038,.9833,0;.9898,2.507,0;3.9727,2.7071,0;.3745,6.626,0;1,-1,0;-1,-1,0;0,-2,0;1.3792,8.3642,0;3.8796,6.6107,0;3.1217,5.3169,0;3.1337,7.9173,0;-1.3001,.2469,0;1.3001,.2469,0;3.3178,4.0484,0;3.928,3.7757,0;2.4416,3.8664,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-.0042,4.7417,0;-.0069,3.7417,0;-.5056,4.243,0;
Duplicates	CHEMBL5191696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191696.sdf