CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194850 (2537496)

Formula C₁₉H₁₅ClF₂N₄O₃

MW 420.81

InChIKey VDQXYNRFYAKLFH-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 -86.87792

PM7_Total_Energy_ev -5362.34846

PM7_Electronic_Energy_ev -42191.2479

PM7_Dipole_Debye 6.61139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 364.16

PM7_COSMO_Volue_cubic_ang 448.07

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 3.477564052745573

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

SMILES c1cc(ccc1c2nc(no2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1noc(n1)c1ccc(cc1)Cl

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

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

AuxInfo 1/1/N:19,1,2,3,4,5,6,16,7,12,9,17,10,11,8,18,15,13,14,29,27,28,22,23,20,21,24,26,25/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;;d13s14;d14;s15s16;s14s18;d15;s13s21;s9s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s22;s23;/rC:-3.0001,.5888,0;-2.4647,2.2391,0;-3.9563,.899,0;-3.4208,2.5493,0;4.2713,-3.2427,0;4.4585,-1.5177,0;-2.2592,1.2604,0;2.8711,-2.218,0;4.8642,-2.4374,0;3.2768,-3.1377,0;3.4599,-1.4033,0;-4.1714,1.8809,0;-1.308,.9518,0;;-.4083,-2.5321,0;1.1311,-3.0358,0;1.1308,-2.0342,0;.179,-1.7228,0;6.2605,-3.4623,0;-1.0015,0,0;.3118,.9518,0;.1752,-3.3446,0;.5868,-.8097,0;-1.4083,-2.5296,0;-.5007,1.5426,0;5.8582,-2.5468,0;2.6875,-3.9455,0;3.0563,-.4884,0;-5.1226,2.1895,0;-2.8953,.0999,0;-2.0927,2.5733,0;-4.3267,.5632,0;-3.5235,3.0387,0;4.4731,-3.7002,0;4.755,-1.1151,0;1.2346,-3.525,0;1.6284,-2.9837,0;1.2354,-1.5453,0;-.254,-1.4726,0;5.8028,-3.6635,0;6.7183,-3.2612,0;6.4617,-3.9201,0;.019,-3.8196,0;1.0841,-.7581,0;

Duplicates CHEMBL5194850

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194850.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194850.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194850.sdf

Formula	C₁₉H₁₅ClF₂N₄O₃
MW	420.81
InChIKey	VDQXYNRFYAKLFH-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	-86.87792
PM7_Total_Energy_ev	-5362.34846
PM7_Electronic_Energy_ev	-42191.2479
PM7_Dipole_Debye	6.61139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	364.16
PM7_COSMO_Volue_cubic_ang	448.07
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	3.477564052745573
OPENEYE_Name	(3~{S},4~{R})-3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]amino]-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one
SMILES	c1cc(ccc1c2nc(no2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1noc(n1)c1ccc(cc1)Cl
InChI	1/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-17(27)16(12)24-19-25-18(29-26-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,26)/f/h23-24H
InChI_3D	1S/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-17(27)16(12)24-19-25-18(29-26-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,26)/t12-,16-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,16,7,12,9,17,10,11,8,18,15,13,14,29,27,28,22,23,20,21,24,26,25/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;;d13s14;d14;s15s16;s14s18;d15;s13s21;s9s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s22;s23;/rC:-3.0001,.5888,0;-2.4647,2.2391,0;-3.9563,.899,0;-3.4208,2.5493,0;4.2713,-3.2427,0;4.4585,-1.5177,0;-2.2592,1.2604,0;2.8711,-2.218,0;4.8642,-2.4374,0;3.2768,-3.1377,0;3.4599,-1.4033,0;-4.1714,1.8809,0;-1.308,.9518,0;;-.4083,-2.5321,0;1.1311,-3.0358,0;1.1308,-2.0342,0;.179,-1.7228,0;6.2605,-3.4623,0;-1.0015,0,0;.3118,.9518,0;.1752,-3.3446,0;.5868,-.8097,0;-1.4083,-2.5296,0;-.5007,1.5426,0;5.8582,-2.5468,0;2.6875,-3.9455,0;3.0563,-.4884,0;-5.1226,2.1895,0;-2.8953,.0999,0;-2.0927,2.5733,0;-4.3267,.5632,0;-3.5235,3.0387,0;4.4731,-3.7002,0;4.755,-1.1151,0;1.2346,-3.525,0;1.6284,-2.9837,0;1.2354,-1.5453,0;-.254,-1.4726,0;5.8028,-3.6635,0;6.7183,-3.2612,0;6.4617,-3.9201,0;.019,-3.8196,0;1.0841,-.7581,0;
Duplicates	CHEMBL5194850
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194850.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194850.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194850.sdf