CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188699 (2530690)

Formula C₁₉H₂₁ClFNO

MW 333.83

InChIKey DZQFAHGOYBMWSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

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 1

XLogP3 0

XLogP 5.11

logP 5.0381

PSA 12.47

MR 96.204

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.12504

PM7_Total_Energy_ev -3830.76264

PM7_Electronic_Energy_ev -27935.43867

PM7_Dipole_Debye 5.74023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.176

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 355.45

PM7_COSMO_Volue_cubic_ang 398.67

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 8.176

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -4.088

PM7_Electronigativity_ev 4.088

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 2.044

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

SMILES c1cc(c(cc1COC2CCCN(C2)c3ccc(cc3)Cl)C)F

Canonical_SMILES Clc1ccc(cc1)N1CCC[C@@H](C1)OCc1ccc(c(c1)C)F

InChI 1/C19H21ClFNO/c1-14-11-15(4-9-19(14)21)13-23-18-3-2-10-22(12-18)17-7-5-16(20)6-8-17/h4-9,11,18H,2-3,10,12-13H2,1H3

InChI_3D 1S/C19H21ClFNO/c1-14-11-15(4-9-19(14)21)13-23-18-3-2-10-22(12-18)17-7-5-16(20)6-8-17/h4-9,11,18H,2-3,10,12-13H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:18,13,14,1,5,6,2,3,4,15,7,16,19,9,8,12,10,17,11,23,22,20,21/E:(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s4d9;s5d6;;s13;s13;;s14s16;s9;s8;s10s15s16;s17s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:5.201,.3766,0;-.8675,3.5079,0;.8675,3.5079,0;6.1911,.5502,0;-.8675,4.5131,0;.8675,4.5131,0;4.9014,2.0855,0;4.5612,1.1451,0;5.8915,2.2591,0;0,3.0104,0;6.5414,1.4923,0;0,5.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.2316,3.1995,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;7.5263,1.665,0;0,6.0208,0;5.0289,-.0929,0;-1.3001,3.2573,0;1.3001,3.2573,0;6.511,.1659,0;-1.3012,4.7618,0;1.3012,4.7618,0;4.5798,2.4684,0;-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;6.7018,3.0294,0;5.7614,3.3695,0;6.4017,3.6696,0;3.6625,.4799,0;3.4898,1.4649,0;

Duplicates CHEMBL5188699

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188699.sdf

Formula	C₁₉H₂₁ClFNO
MW	333.83
InChIKey	DZQFAHGOYBMWSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
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	1
XLogP3	0
XLogP	5.11
logP	5.0381
PSA	12.47
MR	96.204
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.12504
PM7_Total_Energy_ev	-3830.76264
PM7_Electronic_Energy_ev	-27935.43867
PM7_Dipole_Debye	5.74023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.176
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	355.45
PM7_COSMO_Volue_cubic_ang	398.67
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	8.176
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-4.088
PM7_Electronigativity_ev	4.088
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	2.044
OPENEYE_Name	(1~{S},3~{S})-1-(4-chlorophenyl)-3-[(4-fluoro-3-methyl-phenyl)methoxy]piperidine
SMILES	c1cc(c(cc1COC2CCCN(C2)c3ccc(cc3)Cl)C)F
Canonical_SMILES	Clc1ccc(cc1)N1CCC[C@@H](C1)OCc1ccc(c(c1)C)F
InChI	1/C19H21ClFNO/c1-14-11-15(4-9-19(14)21)13-23-18-3-2-10-22(12-18)17-7-5-16(20)6-8-17/h4-9,11,18H,2-3,10,12-13H2,1H3
InChI_3D	1S/C19H21ClFNO/c1-14-11-15(4-9-19(14)21)13-23-18-3-2-10-22(12-18)17-7-5-16(20)6-8-17/h4-9,11,18H,2-3,10,12-13H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:18,13,14,1,5,6,2,3,4,15,7,16,19,9,8,12,10,17,11,23,22,20,21/E:(5,6)(7,8)/rA:44cCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s4d9;s5d6;;s13;s13;;s14s16;s9;s8;s10s15s16;s17s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:5.201,.3766,0;-.8675,3.5079,0;.8675,3.5079,0;6.1911,.5502,0;-.8675,4.5131,0;.8675,4.5131,0;4.9014,2.0855,0;4.5612,1.1451,0;5.8915,2.2591,0;0,3.0104,0;6.5414,1.4923,0;0,5.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.2316,3.1995,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;7.5263,1.665,0;0,6.0208,0;5.0289,-.0929,0;-1.3001,3.2573,0;1.3001,3.2573,0;6.511,.1659,0;-1.3012,4.7618,0;1.3012,4.7618,0;4.5798,2.4684,0;-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;6.7018,3.0294,0;5.7614,3.3695,0;6.4017,3.6696,0;3.6625,.4799,0;3.4898,1.4649,0;
Duplicates	CHEMBL5188699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188699.sdf