CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197701 (2540603)

Formula C₂₀H₁₆ClF₂N₃O₃

MW 419.82

InChIKey ZBQIOUGPINNZBH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.3777

PSA 76.39

MR 106.373

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.16358

PM7_Total_Energy_ev -5312.74255

PM7_Electronic_Energy_ev -41272.92941

PM7_Dipole_Debye 8.01112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 374.18

PM7_COSMO_Volue_cubic_ang 455.13

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 2.913856132075472

OPENEYE_Name (3~{S},4~{R})-3-[[3-(4-chlorophenyl)isoxazol-5-yl]amino]-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one

SMILES c1cc(ccc1c2cc(on2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1onc(c1)c1ccc(cc1)Cl

InChI 1/C20H16ClF2N3O3/c1-28-12-6-14(22)18(15(23)7-12)13-9-24-20(27)19(13)25-17-8-16(26-29-17)10-2-4-11(21)5-3-10/h2-8,13,19,25H,9H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C20H16ClF2N3O3/c1-28-12-6-14(22)18(15(23)7-12)13-9-24-20(27)19(13)25-17-8-16(26-29-17)10-2-4-11(21)5-3-10/h2-8,13,19,25H,9H2,1H3,(H,24,27)/t13-,19-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,17,8,13,10,18,11,12,14,15,9,19,16,29,27,28,22,23,21,24,26,25/E:(2,3)(4,5)(6,7)(14,15)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOOOFFClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;;d5s6;s5d9;d6s9;s3d4;s7s8;d7;;;s9s17;s16s18;;d14;s16s17;s15s19;d16;s15s21;s10s20;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s20;s20;s20;s22;s23;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-3.6716,4.2223,0;-5.259,3.5217,0;;1.5883,-.8097,0;-3.8587,2.4973,0;-4.6655,4.333,0;-3.2652,3.3086,0;-4.8586,2.5998,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-3.1465,-.7193,0;-4.1003,.59,0;-3.1474,.8984,0;-2.5577,.0889,0;-4.4763,6.0547,0;1.3133,.9518,0;-4.0994,-.4146,0;-1.2577,1.2604,0;-2.8359,-1.6698,0;.5008,1.5426,0;-5.0679,5.2485,0;-2.2709,3.2023,0;-5.449,1.7927,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-3.3764,4.6259,0;-5.7559,3.5771,0;-.2944,-.4041,0;-4.5976,.5376,0;-4.204,1.0791,0;-2.7145,1.1486,0;-2.1863,-.2458,0;-4.0732,5.7589,0;-4.8794,6.3505,0;-4.1805,6.4578,0;-4.5031,-.7097,0;-1.3618,1.7495,0;

Duplicates CHEMBL5197701

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197701.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197701.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197701.sdf

Formula	C₂₀H₁₆ClF₂N₃O₃
MW	419.82
InChIKey	ZBQIOUGPINNZBH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.3777
PSA	76.39
MR	106.373
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.16358
PM7_Total_Energy_ev	-5312.74255
PM7_Electronic_Energy_ev	-41272.92941
PM7_Dipole_Debye	8.01112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	374.18
PM7_COSMO_Volue_cubic_ang	455.13
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	2.913856132075472
OPENEYE_Name	(3~{S},4~{R})-3-[[3-(4-chlorophenyl)isoxazol-5-yl]amino]-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one
SMILES	c1cc(ccc1c2cc(on2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1onc(c1)c1ccc(cc1)Cl
InChI	1/C20H16ClF2N3O3/c1-28-12-6-14(22)18(15(23)7-12)13-9-24-20(27)19(13)25-17-8-16(26-29-17)10-2-4-11(21)5-3-10/h2-8,13,19,25H,9H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C20H16ClF2N3O3/c1-28-12-6-14(22)18(15(23)7-12)13-9-24-20(27)19(13)25-17-8-16(26-29-17)10-2-4-11(21)5-3-10/h2-8,13,19,25H,9H2,1H3,(H,24,27)/t13-,19-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,17,8,13,10,18,11,12,14,15,9,19,16,29,27,28,22,23,21,24,26,25/E:(2,3)(4,5)(6,7)(14,15)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOOOFFClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;;d5s6;s5d9;d6s9;s3d4;s7s8;d7;;;s9s17;s16s18;;d14;s16s17;s15s19;d16;s15s21;s10s20;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s20;s20;s20;s22;s23;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-3.6716,4.2223,0;-5.259,3.5217,0;;1.5883,-.8097,0;-3.8587,2.4973,0;-4.6655,4.333,0;-3.2652,3.3086,0;-4.8586,2.5998,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;-3.1465,-.7193,0;-4.1003,.59,0;-3.1474,.8984,0;-2.5577,.0889,0;-4.4763,6.0547,0;1.3133,.9518,0;-4.0994,-.4146,0;-1.2577,1.2604,0;-2.8359,-1.6698,0;.5008,1.5426,0;-5.0679,5.2485,0;-2.2709,3.2023,0;-5.449,1.7927,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-3.3764,4.6259,0;-5.7559,3.5771,0;-.2944,-.4041,0;-4.5976,.5376,0;-4.204,1.0791,0;-2.7145,1.1486,0;-2.1863,-.2458,0;-4.0732,5.7589,0;-4.8794,6.3505,0;-4.1805,6.4578,0;-4.5031,-.7097,0;-1.3618,1.7495,0;
Duplicates	CHEMBL5197701
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197701.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197701.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197701.sdf