CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194016 (2536576)

Formula C₁₅H₁₅ClF₄N₂O₂

MW 366.75

InChIKey VMCWZOBFKJDCHY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.2643

PSA 49.41

MR 83.0187

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.39309

PM7_Total_Energy_ev -5138.60711

PM7_Electronic_Energy_ev -33839.90019

PM7_Dipole_Debye 3.27063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 328.3

PM7_COSMO_Volue_cubic_ang 390.21

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -5.3265

PM7_Electronigativity_ev 5.3265

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 3.4544748873736757

OPENEYE_Name (2~{S})-~{N}-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-fluoroethyl)-5-oxo-pyrrolidine-2-carboxamide

SMILES c1cc(c(c(c1)C(F)(F)F)Cl)CNC(=O)C2CCC(=O)N2CCF

Canonical_SMILES FCCN1C(=O)CC[C@H]1C(=O)NCc1cccc(c1Cl)C(F)(F)F

InChI 1/C15H15ClF4N2O2/c16-13-9(2-1-3-10(13)15(18,19)20)8-21-14(24)11-4-5-12(23)22(11)7-6-17/h1-3,11H,4-8H2,(H,21,24)/f/h21H

InChI_3D 1S/C15H15ClF4N2O2/c16-13-9(2-1-3-10(13)15(18,19)20)8-21-14(24)11-4-5-12(23)22(11)7-6-17/h1-3,11H,4-8H2,(H,21,24)/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,10,9,14,13,12,4,5,11,7,6,8,15,24,20,21,22,23,17,16,18,19/E:(18,19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNOOFFFFClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s8s10;s4;;s13;s5;s7s11s13;s8s12;d7;d8;s14;s15;s15;s15;s6;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s17;/rC:6.5597,-1.4016,0;5.6469,-.9932,0;7.3732,-.82,0;5.5465,.007,0;7.2728,.1802,0;6.3589,.5988,0;-.3065,.9518,0;2.9108,.2372,0;;1.0015,0,0;1.3133,.9518,0;4.6336,.4153,0;.4993,2.5426,0;.4977,3.5426,0;8.0863,.7618,0;.5008,1.5426,0;3.7208,.8236,0;-1.2577,1.2604,0;3.0136,-.7575,0;.4962,4.5426,0;7.5047,1.5753,0;8.6679,-.0517,0;8.8998,1.3434,0;6.2591,1.5938,0;6.6096,-1.8991,0;5.2414,-1.2858,0;7.8287,-1.0261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;4.4295,-.0411,0;4.8378,.8717,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;3.6694,1.321,0;

Duplicates CHEMBL5194016;CHEMBL5222427

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194016.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194016.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194016.sdf

Formula	C₁₅H₁₅ClF₄N₂O₂
MW	366.75
InChIKey	VMCWZOBFKJDCHY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.2643
PSA	49.41
MR	83.0187
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.39309
PM7_Total_Energy_ev	-5138.60711
PM7_Electronic_Energy_ev	-33839.90019
PM7_Dipole_Debye	3.27063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	328.3
PM7_COSMO_Volue_cubic_ang	390.21
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-5.3265
PM7_Electronigativity_ev	5.3265
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	3.4544748873736757
OPENEYE_Name	(2~{S})-~{N}-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-fluoroethyl)-5-oxo-pyrrolidine-2-carboxamide
SMILES	c1cc(c(c(c1)C(F)(F)F)Cl)CNC(=O)C2CCC(=O)N2CCF
Canonical_SMILES	FCCN1C(=O)CC[C@H]1C(=O)NCc1cccc(c1Cl)C(F)(F)F
InChI	1/C15H15ClF4N2O2/c16-13-9(2-1-3-10(13)15(18,19)20)8-21-14(24)11-4-5-12(23)22(11)7-6-17/h1-3,11H,4-8H2,(H,21,24)/f/h21H
InChI_3D	1S/C15H15ClF4N2O2/c16-13-9(2-1-3-10(13)15(18,19)20)8-21-14(24)11-4-5-12(23)22(11)7-6-17/h1-3,11H,4-8H2,(H,21,24)/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,10,9,14,13,12,4,5,11,7,6,8,15,24,20,21,22,23,17,16,18,19/E:(18,19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNOOFFFFClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s8s10;s4;;s13;s5;s7s11s13;s8s12;d7;d8;s14;s15;s15;s15;s6;s1;s2;s3;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s17;/rC:6.5597,-1.4016,0;5.6469,-.9932,0;7.3732,-.82,0;5.5465,.007,0;7.2728,.1802,0;6.3589,.5988,0;-.3065,.9518,0;2.9108,.2372,0;;1.0015,0,0;1.3133,.9518,0;4.6336,.4153,0;.4993,2.5426,0;.4977,3.5426,0;8.0863,.7618,0;.5008,1.5426,0;3.7208,.8236,0;-1.2577,1.2604,0;3.0136,-.7575,0;.4962,4.5426,0;7.5047,1.5753,0;8.6679,-.0517,0;8.8998,1.3434,0;6.2591,1.5938,0;6.6096,-1.8991,0;5.2414,-1.2858,0;7.8287,-1.0261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;4.4295,-.0411,0;4.8378,.8717,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;3.6694,1.321,0;
Duplicates	CHEMBL5194016;CHEMBL5222427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194016.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194016.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194016.sdf