CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195336 (2538039)

Formula C₁₉H₁₅ClF₂N₄O₃

MW 420.81

InChIKey RTWLQIUWOKGNLV-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.7727

PSA 89.28

MR 104.168

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.4608

PM7_Total_Energy_ev -5362.52068

PM7_Electronic_Energy_ev -42032.01771

PM7_Dipole_Debye 6.2572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 367.06

PM7_COSMO_Volue_cubic_ang 448.93

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 3.111974709881608

OPENEYE_Name (3~{S},4~{R})-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one

SMILES c1cc(ccc1c2nc(on2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1onc(n1)c1ccc(cc1)Cl

InChI 1/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-18(27)16(12)24-19-25-17(26-29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,25,26)/f/h23-24H

InChI_3D 1S/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-18(27)16(12)24-19-25-17(26-29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,25,26)/t12-,16-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,16,7,12,9,17,10,11,8,18,13,15,14,29,27,28,22,23,20,21,24,26,25/E:(2,3)(4,5)(6,7)(13,14)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;d6s8;s3d4;s7;;;;s8s16;s15s17;;s13d14;d13;s15s16;s14s18;d15;s14s21;s9s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s22;s23;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;-4.6731,4.2223,0;-6.2605,3.5217,0;.5868,-.8097,0;-4.8602,2.4973,0;-5.667,4.333,0;-4.2667,3.3086,0;-5.8601,2.5998,0;1.7665,-2.4376,0;;-1.308,.9518,0;-4.148,-.7193,0;-5.1018,.59,0;-4.1489,.8984,0;-3.5592,.0889,0;-5.4778,6.0547,0;-1.0015,0,0;.3118,.9518,0;-5.1009,-.4146,0;-2.2592,1.2604,0;-3.8374,-1.6698,0;-.5007,1.5426,0;-6.0694,5.2485,0;-3.2724,3.2023,0;-6.4505,1.7927,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3779,4.6259,0;-6.7574,3.5771,0;-5.5991,.5376,0;-5.2055,1.0791,0;-3.716,1.1486,0;-3.1878,-.2458,0;-5.0747,5.7589,0;-5.8809,6.3505,0;-5.182,6.4578,0;-5.5046,-.7097,0;-2.3633,1.7495,0;

Duplicates CHEMBL5195336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195336.sdf

Formula	C₁₉H₁₅ClF₂N₄O₃
MW	420.81
InChIKey	RTWLQIUWOKGNLV-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.7727
PSA	89.28
MR	104.168
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.4608
PM7_Total_Energy_ev	-5362.52068
PM7_Electronic_Energy_ev	-42032.01771
PM7_Dipole_Debye	6.2572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	367.06
PM7_COSMO_Volue_cubic_ang	448.93
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	3.111974709881608
OPENEYE_Name	(3~{S},4~{R})-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one
SMILES	c1cc(ccc1c2nc(on2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1onc(n1)c1ccc(cc1)Cl
InChI	1/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-18(27)16(12)24-19-25-17(26-29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,25,26)/f/h23-24H
InChI_3D	1S/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-18(27)16(12)24-19-25-17(26-29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,25,26)/t12-,16-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,16,7,12,9,17,10,11,8,18,13,15,14,29,27,28,22,23,20,21,24,26,25/E:(2,3)(4,5)(6,7)(13,14)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;d6s8;s3d4;s7;;;;s8s16;s15s17;;s13d14;d13;s15s16;s14s18;d15;s14s21;s9s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s22;s23;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;-4.6731,4.2223,0;-6.2605,3.5217,0;.5868,-.8097,0;-4.8602,2.4973,0;-5.667,4.333,0;-4.2667,3.3086,0;-5.8601,2.5998,0;1.7665,-2.4376,0;;-1.308,.9518,0;-4.148,-.7193,0;-5.1018,.59,0;-4.1489,.8984,0;-3.5592,.0889,0;-5.4778,6.0547,0;-1.0015,0,0;.3118,.9518,0;-5.1009,-.4146,0;-2.2592,1.2604,0;-3.8374,-1.6698,0;-.5007,1.5426,0;-6.0694,5.2485,0;-3.2724,3.2023,0;-6.4505,1.7927,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-4.3779,4.6259,0;-6.7574,3.5771,0;-5.5991,.5376,0;-5.2055,1.0791,0;-3.716,1.1486,0;-3.1878,-.2458,0;-5.0747,5.7589,0;-5.8809,6.3505,0;-5.182,6.4578,0;-5.5046,-.7097,0;-2.3633,1.7495,0;
Duplicates	CHEMBL5195336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195336.sdf