CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196322 (2539092)

Formula C₁₈H₁₉ClFNO

MW 319.81

InChIKey GYLPZBFOUCUVOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.7297

PSA 12.47

MR 91.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.34497

PM7_Total_Energy_ev -3680.65426

PM7_Electronic_Energy_ev -25795.97964

PM7_Dipole_Debye 4.80005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.195

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 337.98

PM7_COSMO_Volue_cubic_ang 379.05

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 8.195

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.1745

PM7_Electronigativity_ev 4.1745

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.167199384404925

OPENEYE_Name (1~{S},3~{S})-1-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]piperidine

SMILES c1cc(cc(c1)F)COC2CCCN(C2)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)N1CCC[C@@H](C1)OCc1cccc(c1)F

InChI 1/C18H19ClFNO/c19-15-6-8-17(9-7-15)21-10-2-5-18(12-21)22-13-14-3-1-4-16(20)11-14/h1,3-4,6-9,11,18H,2,5,10,12-13H2

InChI_3D 1S/C18H19ClFNO/c19-15-6-8-17(9-7-15)21-10-2-5-18(12-21)22-13-14-3-1-4-16(20)11-14/h1,3-4,6-9,11,18H,2,5,10,12-13H2/t18-/m0/s1

AuxInfo 1/0/N:1,13,2,5,14,6,7,3,4,15,8,16,18,9,12,11,10,17,22,21,19,20/E:(6,7)(8,9)/rA:41cCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;s13;s13;;s14s16;s9;s10s15s16;s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:5.8897,2.261,0;4.9055,2.084,0;-.8675,3.5079,0;.8675,3.5079,0;6.5362,1.4913,0;-.8675,4.5131,0;.8675,4.5131,0;5.2077,.3754,0;4.5612,1.1451,0;0,3.0104,0;6.1985,.5446,0;0,5.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;6.8416,-.2212,0;0,6.0208,0;6.0598,2.7312,0;4.5839,2.4669,0;-1.3001,3.2573,0;1.3001,3.2573,0;7.0283,1.5798,0;-1.3012,4.7618,0;1.3012,4.7618,0;5.0355,-.094,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.6625,.4799,0;3.4898,1.4649,0;

Duplicates CHEMBL5196322

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196322.sdf

Formula	C₁₈H₁₉ClFNO
MW	319.81
InChIKey	GYLPZBFOUCUVOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.7297
PSA	12.47
MR	91.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.34497
PM7_Total_Energy_ev	-3680.65426
PM7_Electronic_Energy_ev	-25795.97964
PM7_Dipole_Debye	4.80005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.195
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	337.98
PM7_COSMO_Volue_cubic_ang	379.05
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	8.195
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.1745
PM7_Electronigativity_ev	4.1745
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.167199384404925
OPENEYE_Name	(1~{S},3~{S})-1-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]piperidine
SMILES	c1cc(cc(c1)F)COC2CCCN(C2)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)N1CCC[C@@H](C1)OCc1cccc(c1)F
InChI	1/C18H19ClFNO/c19-15-6-8-17(9-7-15)21-10-2-5-18(12-21)22-13-14-3-1-4-16(20)11-14/h1,3-4,6-9,11,18H,2,5,10,12-13H2
InChI_3D	1S/C18H19ClFNO/c19-15-6-8-17(9-7-15)21-10-2-5-18(12-21)22-13-14-3-1-4-16(20)11-14/h1,3-4,6-9,11,18H,2,5,10,12-13H2/t18-/m0/s1
AuxInfo	1/0/N:1,13,2,5,14,6,7,3,4,15,8,16,18,9,12,11,10,17,22,21,19,20/E:(6,7)(8,9)/rA:41cCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;s13;s13;;s14s16;s9;s10s15s16;s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:5.8897,2.261,0;4.9055,2.084,0;-.8675,3.5079,0;.8675,3.5079,0;6.5362,1.4913,0;-.8675,4.5131,0;.8675,4.5131,0;5.2077,.3754,0;4.5612,1.1451,0;0,3.0104,0;6.1985,.5446,0;0,5.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;6.8416,-.2212,0;0,6.0208,0;6.0598,2.7312,0;4.5839,2.4669,0;-1.3001,3.2573,0;1.3001,3.2573,0;7.0283,1.5798,0;-1.3012,4.7618,0;1.3012,4.7618,0;5.0355,-.094,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;3.6625,.4799,0;3.4898,1.4649,0;
Duplicates	CHEMBL5196322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196322.sdf