CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195663 (2538395)

Formula C₁₃H₁₂ClFN₂O₂

MW 282.7

InChIKey GVHJNEFHABRGKI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 1.27

logP 2.6852

PSA 49.41

MR 72.9297

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.74401

PM7_Total_Energy_ev -3453.93122

PM7_Electronic_Energy_ev -21296.41539

PM7_Dipole_Debye 4.62806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 279.75

PM7_COSMO_Volue_cubic_ang 302.8

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.882670569436374

OPENEYE_Name (1~{R},4~{R})-~{N}-(3-chloro-4-fluoro-phenyl)-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CC3C(=O)CC2C3)Cl)F

Canonical_SMILES O=C1C[C@H]2C[C@@H]1CN2C(=O)Nc1ccc(c(c1)Cl)F

InChI 1/C13H12ClFN2O2/c14-10-4-8(1-2-11(10)15)16-13(19)17-6-7-3-9(17)5-12(7)18/h1-2,4,7,9H,3,5-6H2,(H,16,19)/f/h16H

InChI_3D 1S/C13H12ClFN2O2/c14-10-4-8(1-2-11(10)15)16-13(19)17-6-7-3-9(17)5-12(7)18/h1-2,4,7,9H,3,5-6H2,(H,16,19)/t7-,9-/m1/s1

AuxInfo 1/1/N:1,2,10,3,9,11,12,4,13,6,5,7,8,19,18,15,14,16,17/F:m/rA:31cCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;;;s7s10s11;s9s10;s8s11s13;s4s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:-5.222,1.009,0;-6.0917,1.5027,0;-4.3612,2.5155,0;-4.3567,1.5103,0;-6.0961,2.5079,0;-5.2309,3.0194,0;;-2.6247,1.5154,0;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-3.4892,1.0129,0;.8671,-.4981,0;-2.6276,2.5154,0;-6.9658,3.0015,0;-5.2353,4.0194,0;-5.2198,.509,0;-6.5233,1.2502,0;-3.9285,2.7661,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-3.4878,.5129,0;

Duplicates CHEMBL5195663

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195663.sdf

Formula	C₁₃H₁₂ClFN₂O₂
MW	282.7
InChIKey	GVHJNEFHABRGKI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	1.27
logP	2.6852
PSA	49.41
MR	72.9297
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.74401
PM7_Total_Energy_ev	-3453.93122
PM7_Electronic_Energy_ev	-21296.41539
PM7_Dipole_Debye	4.62806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	279.75
PM7_COSMO_Volue_cubic_ang	302.8
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.882670569436374
OPENEYE_Name	(1~{R},4~{R})-~{N}-(3-chloro-4-fluoro-phenyl)-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CC3C(=O)CC2C3)Cl)F
Canonical_SMILES	O=C1C[C@H]2C[C@@H]1CN2C(=O)Nc1ccc(c(c1)Cl)F
InChI	1/C13H12ClFN2O2/c14-10-4-8(1-2-11(10)15)16-13(19)17-6-7-3-9(17)5-12(7)18/h1-2,4,7,9H,3,5-6H2,(H,16,19)/f/h16H
InChI_3D	1S/C13H12ClFN2O2/c14-10-4-8(1-2-11(10)15)16-13(19)17-6-7-3-9(17)5-12(7)18/h1-2,4,7,9H,3,5-6H2,(H,16,19)/t7-,9-/m1/s1
AuxInfo	1/1/N:1,2,10,3,9,11,12,4,13,6,5,7,8,19,18,15,14,16,17/F:m/rA:31cCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;;;s7s10s11;s9s10;s8s11s13;s4s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:-5.222,1.009,0;-6.0917,1.5027,0;-4.3612,2.5155,0;-4.3567,1.5103,0;-6.0961,2.5079,0;-5.2309,3.0194,0;;-2.6247,1.5154,0;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-3.4892,1.0129,0;.8671,-.4981,0;-2.6276,2.5154,0;-6.9658,3.0015,0;-5.2353,4.0194,0;-5.2198,.509,0;-6.5233,1.2502,0;-3.9285,2.7661,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-3.4878,.5129,0;
Duplicates	CHEMBL5195663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195663.sdf