CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193355_p0 (2535840)

Formula C₁₉H₂₀ClF₂NO

MW 351.83

InChIKey HTXSRHRIHFJJHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 4.7373

PSA 12.47

MR 95.445

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.05679

PM7_Total_Energy_ev -4282.76828

PM7_Electronic_Energy_ev -30192.05347

PM7_Dipole_Debye 3.81319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 368.04

PM7_COSMO_Volue_cubic_ang 412.32

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 2.7891568393411315

OPENEYE_Name (1~{S},3~{S})-1-[(4-chloro-2-fluoro-phenyl)methyl]-3-[(3-fluorophenyl)methoxy]piperidine

SMILES c1cc(cc(c1)F)COC2CCCN(C2)Cc3ccc(cc3F)Cl

Canonical_SMILES Clc1ccc(c(c1)F)CN1CCC[C@@H](C1)OCc1cccc(c1)F

InChI 1/C19H20ClF2NO/c20-16-7-6-15(19(22)10-16)11-23-8-2-5-18(12-23)24-13-14-3-1-4-17(21)9-14/h1,3-4,6-7,9-10,18H,2,5,8,11-13H2

InChI_3D 1S/C19H20ClF2NO/c20-16-7-6-15(19(22)10-16)11-23-8-2-5-18(12-23)24-13-14-3-1-4-17(21)9-14/h1,3-4,6-7,9-10,18H,2,5,8,11-13H2/t18-/m0/s1

AuxInfo 1/0/N:1,13,2,4,14,3,5,15,6,7,18,16,19,8,9,12,10,17,11,24,22,23,20,21/rA:44cCCCCCCCCCCCCCCCCCCCNOFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;s13;s13;;s14s16;s9;s8;s15s16s18;s17s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;/rC:5.8897,2.261,0;4.9055,2.084,0;-.8675,4.5079,0;6.5362,1.4913,0;-.8675,5.5131,0;5.2077,.3754,0;.8675,5.5131,0;4.5612,1.1451,0;0,4.0104,0;6.1985,.5446,0;.8675,4.5079,0;0,6.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;6.8416,-.2212,0;1.7328,4.0066,0;0,7.0208,0;6.0598,2.7312,0;4.5839,2.4669,0;-1.3002,4.2573,0;7.0283,1.5798,0;-1.3012,5.7618,0;5.0355,-.094,0;1.3012,5.7618,0;-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;.5,3.0104,0;-.5,3.0104,0;3.6625,.4799,0;3.4898,1.4649,0;

Duplicates CHEMBL5193355_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p0.sdf

Formula	C₁₉H₂₀ClF₂NO
MW	351.83
InChIKey	HTXSRHRIHFJJHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	4.7373
PSA	12.47
MR	95.445
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.05679
PM7_Total_Energy_ev	-4282.76828
PM7_Electronic_Energy_ev	-30192.05347
PM7_Dipole_Debye	3.81319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	368.04
PM7_COSMO_Volue_cubic_ang	412.32
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	2.7891568393411315
OPENEYE_Name	(1~{S},3~{S})-1-[(4-chloro-2-fluoro-phenyl)methyl]-3-[(3-fluorophenyl)methoxy]piperidine
SMILES	c1cc(cc(c1)F)COC2CCCN(C2)Cc3ccc(cc3F)Cl
Canonical_SMILES	Clc1ccc(c(c1)F)CN1CCC[C@@H](C1)OCc1cccc(c1)F
InChI	1/C19H20ClF2NO/c20-16-7-6-15(19(22)10-16)11-23-8-2-5-18(12-23)24-13-14-3-1-4-17(21)9-14/h1,3-4,6-7,9-10,18H,2,5,8,11-13H2
InChI_3D	1S/C19H20ClF2NO/c20-16-7-6-15(19(22)10-16)11-23-8-2-5-18(12-23)24-13-14-3-1-4-17(21)9-14/h1,3-4,6-7,9-10,18H,2,5,8,11-13H2/t18-/m0/s1
AuxInfo	1/0/N:1,13,2,4,14,3,5,15,6,7,18,16,19,8,9,12,10,17,11,24,22,23,20,21/rA:44cCCCCCCCCCCCCCCCCCCCNOFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;s13;s13;;s14s16;s9;s8;s15s16s18;s17s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;/rC:5.8897,2.261,0;4.9055,2.084,0;-.8675,4.5079,0;6.5362,1.4913,0;-.8675,5.5131,0;5.2077,.3754,0;.8675,5.5131,0;4.5612,1.1451,0;0,4.0104,0;6.1985,.5446,0;.8675,4.5079,0;0,6.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.0104,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;6.8416,-.2212,0;1.7328,4.0066,0;0,7.0208,0;6.0598,2.7312,0;4.5839,2.4669,0;-1.3002,4.2573,0;7.0283,1.5798,0;-1.3012,5.7618,0;5.0355,-.094,0;1.3012,5.7618,0;-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;.5,3.0104,0;-.5,3.0104,0;3.6625,.4799,0;3.4898,1.4649,0;
Duplicates	CHEMBL5193355_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p0.sdf