CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109803_p0 (10561)

Formula C₁₉H₁₉ClF₃NO

MW 369.82

InChIKey DUGOWPBTYKTTCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

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 0

XLogP3 0

XLogP 4.89

logP 4.7803

PSA 23.47

MR 95.6838

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.6661

PM7_Total_Energy_ev -4736.01265

PM7_Electronic_Energy_ev -32745.18234

PM7_Dipole_Debye 2.73987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 362.11

PM7_COSMO_Volue_cubic_ang 417.98

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.9407073341094296

OPENEYE_Name 4-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol

SMILES c1cc(ccc1C2(CCN(CC2)Cc3ccc(cc3)C(F)(F)F)O)Cl

Canonical_SMILES Clc1ccc(cc1)C1(O)CCN(CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C19H19ClF3NO/c20-17-7-5-15(6-8-17)18(25)9-11-24(12-10-18)13-14-1-3-16(4-2-14)19(21,22)23/h1-8,25H,9-13H2

InChI_3D 1S/C19H19ClF3NO/c20-17-7-5-15(6-8-17)18(25)9-11-24(12-10-18)13-14-1-3-16(4-2-14)19(21,22)23/h1-8,25H,9-13H2

AuxInfo 1/0/N:3,4,5,6,1,2,7,8,13,14,15,16,18,10,9,11,12,17,19,25,22,23,24,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;s11;s15s16s18;s17;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;0,4.0104,0;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;0,7.0208,0;0,2.0104,0;-1.1236,-1.3417,0;-1,7.0208,0;1,7.0208,0;0,8.0208,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-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;1.2505,-3.5199,0;-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 CHEMBL109803_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p0.sdf

Formula	C₁₉H₁₉ClF₃NO
MW	369.82
InChIKey	DUGOWPBTYKTTCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
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	0
XLogP3	0
XLogP	4.89
logP	4.7803
PSA	23.47
MR	95.6838
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.6661
PM7_Total_Energy_ev	-4736.01265
PM7_Electronic_Energy_ev	-32745.18234
PM7_Dipole_Debye	2.73987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	362.11
PM7_COSMO_Volue_cubic_ang	417.98
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.9407073341094296
OPENEYE_Name	4-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILES	c1cc(ccc1C2(CCN(CC2)Cc3ccc(cc3)C(F)(F)F)O)Cl
Canonical_SMILES	Clc1ccc(cc1)C1(O)CCN(CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C19H19ClF3NO/c20-17-7-5-15(6-8-17)18(25)9-11-24(12-10-18)13-14-1-3-16(4-2-14)19(21,22)23/h1-8,25H,9-13H2
InChI_3D	1S/C19H19ClF3NO/c20-17-7-5-15(6-8-17)18(25)9-11-24(12-10-18)13-14-1-3-16(4-2-14)19(21,22)23/h1-8,25H,9-13H2
AuxInfo	1/0/N:3,4,5,6,1,2,7,8,13,14,15,16,18,10,9,11,12,17,19,25,22,23,24,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22,23)/rA:44nCCCCCCCCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;s11;s15s16s18;s17;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;0,4.0104,0;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;0,7.0208,0;0,2.0104,0;-1.1236,-1.3417,0;-1,7.0208,0;1,7.0208,0;0,8.0208,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-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;1.2505,-3.5199,0;-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	CHEMBL109803_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p0.sdf