CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193616_s0 (2536123)

Formula C₁₈H₁₆ClFN₂O₂

MW 346.79

InChIKey PDQNIMADCOMIIW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

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 3.01

logP 4.4281

PSA 49.41

MR 94.7237

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.83979

PM7_Total_Energy_ev -4122.43607

PM7_Electronic_Energy_ev -29874.00219

PM7_Dipole_Debye 4.78651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 337.77

PM7_COSMO_Volue_cubic_ang 391.22

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.7968258985692684

OPENEYE_Name (2~{S})-~{N}-(3-chloro-4-fluoro-phenyl)-4-oxo-2-phenyl-piperidine-1-carboxamide

SMILES c1ccc(cc1)C2CC(=O)CCN2C(=O)Nc3ccc(c(c3)Cl)F

Canonical_SMILES O=C1CCN([C@@H](C1)c1ccccc1)C(=O)Nc1ccc(c(c1)Cl)F

InChI 1/C18H16ClFN2O2/c19-15-10-13(6-7-16(15)20)21-18(24)22-9-8-14(23)11-17(22)12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2,(H,21,24)/f/h21H

InChI_3D 1S/C18H16ClFN2O2/c19-15-10-13(6-7-16(15)20)21-18(24)22-9-8-14(23)11-17(22)12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2,(H,21,24)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,17,8,16,9,10,13,12,11,18,14,24,23,20,19,21,22/E:(2,3)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s13;s13;s15;s9s16;s14s17s18;s10s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s20;/rC:4.5695,.8424,0;3.9274,.0758,0;4.232,1.7838,0;2.9378,.2523,0;3.2424,1.9603,0;-1.7314,5.0117,0;-1.7357,6.0117,0;.0038,5.0143,0;2.5903,1.1954,0;-.866,4.5104,0;-.8659,6.5156,0;.0082,6.0194,0;;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;.866,3.5104,0;-.8703,7.5155,0;.8735,6.5207,0;5.0617,.7546,0;4.0982,-.3942,0;4.5547,2.1657,0;2.6168,-.1311,0;3.0737,2.431,0;-2.164,4.761,0;-2.1694,6.2604,0;.4364,4.7636,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.299,3.2604,0;

Duplicates CHEMBL5193616_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193616_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193616_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193616_s0.sdf

Formula	C₁₈H₁₆ClFN₂O₂
MW	346.79
InChIKey	PDQNIMADCOMIIW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
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	3.01
logP	4.4281
PSA	49.41
MR	94.7237
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.83979
PM7_Total_Energy_ev	-4122.43607
PM7_Electronic_Energy_ev	-29874.00219
PM7_Dipole_Debye	4.78651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	337.77
PM7_COSMO_Volue_cubic_ang	391.22
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.7968258985692684
OPENEYE_Name	(2~{S})-~{N}-(3-chloro-4-fluoro-phenyl)-4-oxo-2-phenyl-piperidine-1-carboxamide
SMILES	c1ccc(cc1)C2CC(=O)CCN2C(=O)Nc3ccc(c(c3)Cl)F
Canonical_SMILES	O=C1CCN([C@@H](C1)c1ccccc1)C(=O)Nc1ccc(c(c1)Cl)F
InChI	1/C18H16ClFN2O2/c19-15-10-13(6-7-16(15)20)21-18(24)22-9-8-14(23)11-17(22)12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2,(H,21,24)/f/h21H
InChI_3D	1S/C18H16ClFN2O2/c19-15-10-13(6-7-16(15)20)21-18(24)22-9-8-14(23)11-17(22)12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2,(H,21,24)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,17,8,16,9,10,13,12,11,18,14,24,23,20,19,21,22/E:(2,3)(4,5)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s13;s13;s15;s9s16;s14s17s18;s10s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s20;/rC:4.5695,.8424,0;3.9274,.0758,0;4.232,1.7838,0;2.9378,.2523,0;3.2424,1.9603,0;-1.7314,5.0117,0;-1.7357,6.0117,0;.0038,5.0143,0;2.5903,1.1954,0;-.866,4.5104,0;-.8659,6.5156,0;.0082,6.0194,0;;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-1,0;.866,3.5104,0;-.8703,7.5155,0;.8735,6.5207,0;5.0617,.7546,0;4.0982,-.3942,0;4.5547,2.1657,0;2.6168,-.1311,0;3.0737,2.431,0;-2.164,4.761,0;-2.1694,6.2604,0;.4364,4.7636,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.299,3.2604,0;
Duplicates	CHEMBL5193616_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193616_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193616_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193616_s0.sdf