CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194703_s0 (2537335)

Formula C₁₈H₁₅Cl₂FN₂O₂

MW 381.23

InChIKey IFSUMAIZBYPPJM-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.1939

PSA 58.2

MR 97.7124

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.61304

PM7_Total_Energy_ev -4376.08233

PM7_Electronic_Energy_ev -31630.61191

PM7_Dipole_Debye 5.92541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 364.85

PM7_COSMO_Volue_cubic_ang 417.34

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 8.802

PM7_Global_Hardness_ev 4.401

PM7_Global_Softness_ev 0.22722108611679165

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -1.10025

PM7_Electrophilicity_ev 3.289611565553283

OPENEYE_Name (3~{S})-~{N}-[(~{S})-(3-chloro-4-fluoro-phenyl)-(4-chlorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide

SMILES c1cc(c(cc1C(c2ccc(cc2)Cl)NC(=O)C3CC(=O)NC3)Cl)F

Canonical_SMILES Clc1ccc(cc1)[C@@H](c1ccc(c(c1)Cl)F)NC(=O)[C@@H]1CNC(=O)C1

InChI 1/C18H15Cl2FN2O2/c19-13-4-1-10(2-5-13)17(11-3-6-15(21)14(20)7-11)23-18(25)12-8-16(24)22-9-12/h1-7,12,17H,8-9H2,(H,22,24)(H,23,25)/f/h22-23H

InChI_3D 1S/C18H15Cl2FN2O2/c19-13-4-1-10(2-5-13)17(11-3-6-15(21)14(20)7-11)23-18(25)12-8-16(24)22-9-12/h1-7,12,17H,8-9H2,(H,22,24)(H,23,25)/t12-,17-/m0/s1

AuxInfo 1/1/N:2,3,1,5,6,4,7,15,16,8,9,17,11,12,10,13,18,14,24,25,23,19,20,21,22/E:(1,2)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFClClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s5d6;s7d10;;;s13;;s14s15s16;s8s9;s13s16;s14s18;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;/rC:2.6802,-3.5477,0;6.0139,-2.8467,0;6.3773,-1.1502,0;2.4665,-4.5246,0;6.9968,-3.0573,0;7.3602,-1.3608,0;4.3763,-3.9137,0;5.7091,-1.8942,0;3.6314,-3.2388,0;3.2114,-5.1995,0;7.6749,-2.3154,0;4.1701,-4.8975,0;-.3065,.9518,0;2.7127,-.3666,0;;1.3133,.9518,0;1.0015,0,0;3.998,-1.5276,0;.5008,1.5426,0;3.0202,-1.3182,0;-1.2577,1.2604,0;3.383,.3755,0;2.9976,-6.1764,0;8.6527,-2.5249,0;4.9112,-5.5689,0;2.3097,-3.212,0;5.6782,-3.2173,0;6.2229,-.6746,0;1.9903,-4.677,0;7.1491,-3.5335,0;7.6943,-.9888,0;4.8519,-3.7592,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.1027,-1.0387,0;.5,2.0426,0;2.685,-1.6892,0;

Duplicates CHEMBL5194703_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194703_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194703_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194703_s0.sdf

Formula	C₁₈H₁₅Cl₂FN₂O₂
MW	381.23
InChIKey	IFSUMAIZBYPPJM-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.1939
PSA	58.2
MR	97.7124
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.61304
PM7_Total_Energy_ev	-4376.08233
PM7_Electronic_Energy_ev	-31630.61191
PM7_Dipole_Debye	5.92541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	364.85
PM7_COSMO_Volue_cubic_ang	417.34
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	8.802
PM7_Global_Hardness_ev	4.401
PM7_Global_Softness_ev	0.22722108611679165
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-1.10025
PM7_Electrophilicity_ev	3.289611565553283
OPENEYE_Name	(3~{S})-~{N}-[(~{S})-(3-chloro-4-fluoro-phenyl)-(4-chlorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxamide
SMILES	c1cc(c(cc1C(c2ccc(cc2)Cl)NC(=O)C3CC(=O)NC3)Cl)F
Canonical_SMILES	Clc1ccc(cc1)[C@@H](c1ccc(c(c1)Cl)F)NC(=O)[C@@H]1CNC(=O)C1
InChI	1/C18H15Cl2FN2O2/c19-13-4-1-10(2-5-13)17(11-3-6-15(21)14(20)7-11)23-18(25)12-8-16(24)22-9-12/h1-7,12,17H,8-9H2,(H,22,24)(H,23,25)/f/h22-23H
InChI_3D	1S/C18H15Cl2FN2O2/c19-13-4-1-10(2-5-13)17(11-3-6-15(21)14(20)7-11)23-18(25)12-8-16(24)22-9-12/h1-7,12,17H,8-9H2,(H,22,24)(H,23,25)/t12-,17-/m0/s1
AuxInfo	1/1/N:2,3,1,5,6,4,7,15,16,8,9,17,11,12,10,13,18,14,24,25,23,19,20,21,22/E:(1,2)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFClClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s5d6;s7d10;;;s13;;s14s15s16;s8s9;s13s16;s14s18;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;/rC:2.6802,-3.5477,0;6.0139,-2.8467,0;6.3773,-1.1502,0;2.4665,-4.5246,0;6.9968,-3.0573,0;7.3602,-1.3608,0;4.3763,-3.9137,0;5.7091,-1.8942,0;3.6314,-3.2388,0;3.2114,-5.1995,0;7.6749,-2.3154,0;4.1701,-4.8975,0;-.3065,.9518,0;2.7127,-.3666,0;;1.3133,.9518,0;1.0015,0,0;3.998,-1.5276,0;.5008,1.5426,0;3.0202,-1.3182,0;-1.2577,1.2604,0;3.383,.3755,0;2.9976,-6.1764,0;8.6527,-2.5249,0;4.9112,-5.5689,0;2.3097,-3.212,0;5.6782,-3.2173,0;6.2229,-.6746,0;1.9903,-4.677,0;7.1491,-3.5335,0;7.6943,-.9888,0;4.8519,-3.7592,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.1027,-1.0387,0;.5,2.0426,0;2.685,-1.6892,0;
Duplicates	CHEMBL5194703_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194703_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194703_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194703_s0.sdf