CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195012 (2537678)

Formula C₂₀H₁₈ClF₄N₃O₃

MW 459.83

InChIKey IPDMCSXBNQZMIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

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 4.27

logP 5.0331

PSA 62.74

MR 109.031

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.20227

PM7_Total_Energy_ev -6273.91233

PM7_Electronic_Energy_ev -50388.27299

PM7_Dipole_Debye 3.21033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 390.75

PM7_COSMO_Volue_cubic_ang 493.93

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -5.385

PM7_Electronigativity_ev 5.385

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 3.4325550426136364

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

SMILES c1cc(c(cc1N(C(=O)C2COC(=O)N2c3cc(cc(n3)C)C(F)(F)F)C(C)C)Cl)F

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

InChI 1/C20H18ClF4N3O3/c1-10(2)27(13-4-5-15(22)14(21)8-13)18(29)16-9-31-19(30)28(16)17-7-12(20(23,24)25)6-11(3)26-17/h4-8,10,16H,9H2,1-3H3

InChI_3D 1S/C20H18ClF4N3O3/c1-10(2)27(13-4-5-15(22)14(21)8-13)18(29)16-9-31-19(30)28(16)17-7-12(20(23,24)25)6-11(3)26-17/h4-8,10,16H,9H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:17,18,16,1,2,3,4,5,14,19,10,6,7,9,8,15,11,13,12,20,31,27,28,29,30,21,23,22,25,24,26/E:(1,2)(23,24,25)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s5d8;s3;d4;;;;s13s14;s10;;;s17s18;s6;d10s11;s11s12s15;s7s13s19;d12;d13;s12s14;s8;s20;s20;s20;s9;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.8735,5.751,0;3.3796,6.6135,0;-.8675,.4975,0;.8675,.4975,0;1.3745,6.6248,0;;1.8735,5.7522,0;2.8807,7.4861,0;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;-1.0056,4.2444,0;-.0029,5.2417,0;-.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;3.3868,8.3485,0;1,-1,0;-1,-1,0;0,-2,0;1.3791,8.3642,0;3.1217,5.3169,0;3.8796,6.6107,0;-1.3001,.2469,0;1.3001,.2469,0;.8745,6.6254,0;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;-1.0069,3.7444,0;-1.0042,4.7444,0;-1.5056,4.2457,0;.4971,5.2404,0;-.0015,5.7417,0;-.5029,5.243,0;-.0069,3.7417,0;

Duplicates CHEMBL5195012

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195012.sdf

Formula	C₂₀H₁₈ClF₄N₃O₃
MW	459.83
InChIKey	IPDMCSXBNQZMIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
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	4.27
logP	5.0331
PSA	62.74
MR	109.031
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.20227
PM7_Total_Energy_ev	-6273.91233
PM7_Electronic_Energy_ev	-50388.27299
PM7_Dipole_Debye	3.21033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	390.75
PM7_COSMO_Volue_cubic_ang	493.93
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-5.385
PM7_Electronigativity_ev	5.385
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	3.4325550426136364
OPENEYE_Name	(4~{S})-~{N}-(3-chloro-4-fluoro-phenyl)-~{N}-isopropyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridyl]-2-oxo-oxazolidine-4-carboxamide
SMILES	c1cc(c(cc1N(C(=O)C2COC(=O)N2c3cc(cc(n3)C)C(F)(F)F)C(C)C)Cl)F
Canonical_SMILES	Cc1nc(cc(c1)C(F)(F)F)N1C(=O)OC[C@H]1C(=O)N(c1ccc(c(c1)Cl)F)C(C)C
InChI	1/C20H18ClF4N3O3/c1-10(2)27(13-4-5-15(22)14(21)8-13)18(29)16-9-31-19(30)28(16)17-7-12(20(23,24)25)6-11(3)26-17/h4-8,10,16H,9H2,1-3H3
InChI_3D	1S/C20H18ClF4N3O3/c1-10(2)27(13-4-5-15(22)14(21)8-13)18(29)16-9-31-19(30)28(16)17-7-12(20(23,24)25)6-11(3)26-17/h4-8,10,16H,9H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:17,18,16,1,2,3,4,5,14,19,10,6,7,9,8,15,11,13,12,20,31,27,28,29,30,21,23,22,25,24,26/E:(1,2)(23,24,25)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s5d8;s3;d4;;;;s13s14;s10;;;s17s18;s6;d10s11;s11s12s15;s7s13s19;d12;d13;s12s14;s8;s20;s20;s20;s9;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.8735,5.751,0;3.3796,6.6135,0;-.8675,.4975,0;.8675,.4975,0;1.3745,6.6248,0;;1.8735,5.7522,0;2.8807,7.4861,0;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;-1.0056,4.2444,0;-.0029,5.2417,0;-.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;3.3868,8.3485,0;1,-1,0;-1,-1,0;0,-2,0;1.3791,8.3642,0;3.1217,5.3169,0;3.8796,6.6107,0;-1.3001,.2469,0;1.3001,.2469,0;.8745,6.6254,0;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;-1.0069,3.7444,0;-1.0042,4.7444,0;-1.5056,4.2457,0;.4971,5.2404,0;-.0015,5.7417,0;-.5029,5.243,0;-.0069,3.7417,0;
Duplicates	CHEMBL5195012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195012.sdf