CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111233_p0 (12214)

Formula C₂₃H₂₁ClF₃NO

MW 419.88

InChIKey ZNWWFIQDEPGZND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

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 5.94

logP 5.9335

PSA 23.47

MR 113.19

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.91962

PM7_Total_Energy_ev -5254.11831

PM7_Electronic_Energy_ev -40032.83253

PM7_Dipole_Debye 5.44097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 398.2

PM7_COSMO_Volue_cubic_ang 473.47

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 3.038048562074721

OPENEYE_Name 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-naphthylmethyl)piperidin-4-ol

SMILES c1ccc2cc(ccc2c1)CN3CCC(CC3)(c4ccc(c(c4)C(F)(F)F)Cl)O

Canonical_SMILES Clc1ccc(cc1C(F)(F)F)C1(O)CCN(CC1)Cc1ccc2c(c1)cccc2

InChI 1/C23H21ClF3NO/c24-21-8-7-19(14-20(21)23(25,26)27)22(29)9-11-28(12-10-22)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-8,13-14,29H,9-12,15H2

InChI_3D 1S/C23H21ClF3NO/c24-21-8-7-19(14-20(21)23(25,26)27)22(29)9-11-28(12-10-22)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-8,13-14,29H,9-12,15H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,17,18,19,20,9,10,22,14,11,12,13,15,16,21,23,29,26,27,28,24,25/E:(9,10)(11,12)(25,26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3s5;d4s9s11;s6d10;s7d9;s10;s8d15;;;s17;s18;s13s17s18;s14;s15;s19s20s22;s21;s23;s23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s25;/rC:.8648,7.5223,0;1.7357,7.0192,0;-.0004,7.0198,0;1.7412,6.0136,0;-.8697,5.5172,0;2.1081,-1.1661,0;-.8715,4.5124,0;2.7535,-1.9368,0;.8732,4.5133,0;.7779,-2.2801,0;-.0041,6.0181,0;.8673,5.5162,0;1.1236,-1.3417,0;0,4.0104,0;1.4233,-3.0507,0;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;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;.8643,8.0223,0;2.168,7.2703,0;-.4332,7.27,0;2.1741,5.7635,0;-1.3026,5.7674,0;2.2789,-.6962,0;-1.3046,4.2625,0;3.2457,-1.849,0;1.3068,4.2644,0;.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 CHEMBL111233_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p0.sdf

Formula	C₂₃H₂₁ClF₃NO
MW	419.88
InChIKey	ZNWWFIQDEPGZND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
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	5.94
logP	5.9335
PSA	23.47
MR	113.19
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.91962
PM7_Total_Energy_ev	-5254.11831
PM7_Electronic_Energy_ev	-40032.83253
PM7_Dipole_Debye	5.44097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	398.2
PM7_COSMO_Volue_cubic_ang	473.47
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	3.038048562074721
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-naphthylmethyl)piperidin-4-ol
SMILES	c1ccc2cc(ccc2c1)CN3CCC(CC3)(c4ccc(c(c4)C(F)(F)F)Cl)O
Canonical_SMILES	Clc1ccc(cc1C(F)(F)F)C1(O)CCN(CC1)Cc1ccc2c(c1)cccc2
InChI	1/C23H21ClF3NO/c24-21-8-7-19(14-20(21)23(25,26)27)22(29)9-11-28(12-10-22)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-8,13-14,29H,9-12,15H2
InChI_3D	1S/C23H21ClF3NO/c24-21-8-7-19(14-20(21)23(25,26)27)22(29)9-11-28(12-10-22)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-8,13-14,29H,9-12,15H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,17,18,19,20,9,10,22,14,11,12,13,15,16,21,23,29,26,27,28,24,25/E:(9,10)(11,12)(25,26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3s5;d4s9s11;s6d10;s7d9;s10;s8d15;;;s17;s18;s13s17s18;s14;s15;s19s20s22;s21;s23;s23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s25;/rC:.8648,7.5223,0;1.7357,7.0192,0;-.0004,7.0198,0;1.7412,6.0136,0;-.8697,5.5172,0;2.1081,-1.1661,0;-.8715,4.5124,0;2.7535,-1.9368,0;.8732,4.5133,0;.7779,-2.2801,0;-.0041,6.0181,0;.8673,5.5162,0;1.1236,-1.3417,0;0,4.0104,0;1.4233,-3.0507,0;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;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;.8643,8.0223,0;2.168,7.2703,0;-.4332,7.27,0;2.1741,5.7635,0;-1.3026,5.7674,0;2.2789,-.6962,0;-1.3046,4.2625,0;3.2457,-1.849,0;1.3068,4.2644,0;.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	CHEMBL111233_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p0.sdf