CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108695_p0 (9313)

Formula C₁₉H₁₈ClF₄NO

MW 387.81

InChIKey XBKCYKJENSQQQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 4.9194

PSA 23.47

MR 95.6418

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.24501

PM7_Total_Energy_ev -5188.19143

PM7_Electronic_Energy_ev -36217.16061

PM7_Dipole_Debye 4.37879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 359.2

PM7_COSMO_Volue_cubic_ang 421.64

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 3.2158625590980723

OPENEYE_Name 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol

SMILES c1cc(c(cc1C2(CCN(CC2)Cc3ccc(cc3)F)O)C(F)(F)F)Cl

Canonical_SMILES Fc1ccc(cc1)CN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C19H18ClF4NO/c20-17-6-3-14(11-16(17)19(22,23)24)18(26)7-9-25(10-8-18)12-13-1-4-15(21)5-2-13/h1-6,11,26H,7-10,12H2

InChI_3D 1S/C19H18ClF4NO/c20-17-6-3-14(11-16(17)19(22,23)24)18(26)7-9-25(10-8-18)12-13-1-4-15(21)5-2-13/h1-6,11,26H,7-10,12H2

AuxInfo 1/0/N:2,3,1,4,5,6,13,14,15,16,7,18,9,8,11,10,12,17,19,26,22,23,24,25,20,21/E:(1,2)(4,5)(7,8)(9,10)(22,23,24)/rA:44nCCCCCCCCCCCCCCCCCCCNOFFFFClHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;;s13;s14;s8s13s14;s9;s10;s15s16s18;s17;s11;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;/rC:2.1081,-1.1661,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;0,4.0104,0;1.4233,-3.0507,0;0,6.0208,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;0,7.0208,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;3.2457,-1.849,0;.2853,-2.3657,0;-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;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates CHEMBL108695_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p0.sdf

Formula	C₁₉H₁₈ClF₄NO
MW	387.81
InChIKey	XBKCYKJENSQQQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	4.9194
PSA	23.47
MR	95.6418
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.24501
PM7_Total_Energy_ev	-5188.19143
PM7_Electronic_Energy_ev	-36217.16061
PM7_Dipole_Debye	4.37879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	359.2
PM7_COSMO_Volue_cubic_ang	421.64
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	3.2158625590980723
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidin-4-ol
SMILES	c1cc(c(cc1C2(CCN(CC2)Cc3ccc(cc3)F)O)C(F)(F)F)Cl
Canonical_SMILES	Fc1ccc(cc1)CN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C19H18ClF4NO/c20-17-6-3-14(11-16(17)19(22,23)24)18(26)7-9-25(10-8-18)12-13-1-4-15(21)5-2-13/h1-6,11,26H,7-10,12H2
InChI_3D	1S/C19H18ClF4NO/c20-17-6-3-14(11-16(17)19(22,23)24)18(26)7-9-25(10-8-18)12-13-1-4-15(21)5-2-13/h1-6,11,26H,7-10,12H2
AuxInfo	1/0/N:2,3,1,4,5,6,13,14,15,16,7,18,9,8,11,10,12,17,19,26,22,23,24,25,20,21/E:(1,2)(4,5)(7,8)(9,10)(22,23,24)/rA:44nCCCCCCCCCCCCCCCCCCCNOFFFFClHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;;s13;s14;s8s13s14;s9;s10;s15s16s18;s17;s11;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;/rC:2.1081,-1.1661,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;0,4.0104,0;1.4233,-3.0507,0;0,6.0208,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;0,7.0208,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;3.2457,-1.849,0;.2853,-2.3657,0;-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;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL108695_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p0.sdf