CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111230_p0 (12211)

Formula C₂₁H₂₉ClF₃NO

MW 403.92

InChIKey PWIKMHGXUXTIPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

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 6.24

logP 5.7949

PSA 23.47

MR 107.539

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.11999

PM7_Total_Energy_ev -5117.74765

PM7_Electronic_Energy_ev -39876.67497

PM7_Dipole_Debye 4.56278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 400.98

PM7_COSMO_Volue_cubic_ang 478.53

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.1666597897503284

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

SMILES c1cc(c(cc1C2(CCN(CC2)C3CCC(CC3)C(C)C)O)C(F)(F)F)Cl

Canonical_SMILES CC([C@@H]1CC[C@@H](CC1)N1CC[C@@](CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl)C

InChI 1/C21H29ClF3NO/c1-14(2)15-3-6-17(7-4-15)26-11-9-20(27,10-12-26)16-5-8-19(22)18(13-16)21(23,24)25/h5,8,13-15,17,27H,3-4,6-7,9-12H2,1-2H3

InChI_3D 1S/C21H29ClF3NO/c1-14(2)15-3-6-17(7-4-15)26-11-9-20(27,10-12-26)16-5-8-19(22)18(13-16)21(23,24)25/h5,8,13-15,17,27H,3-4,6-7,9-12H2,1-2H3/t15-,17+

AuxInfo 1/0/N:18,19,7,8,1,9,10,2,11,12,13,14,3,20,15,4,16,5,6,17,21,27,24,25,26,22,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(23,24,25)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;s8;;;s11;s12;s7s8;s9s10;s4s11s12;;;s15s18s19;s5;s13s14s16;s17;s21;s21;s21;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s23;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;-1.6382,4.3585,0;-.3113,5.4764,0;-.9906,3.5898,0;.3363,4.7076,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2953,5.2979,0;0,3.7604,0;;-2.3004,7.045,0;-1.3034,8.0479,0;-1.3004,7.0479,0;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;2.2789,-.6962,0;3.2457,-1.849,0;.2853,-2.3657,0;-2.0712,4.6085,0;-1.9592,3.9752,0;.121,5.7276,0;-.4841,5.9455,0;-1.4236,3.3398,0;-.8205,3.1196,0;.7708,4.4602,0;.6562,5.0919,0;-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;-1.7878,5.3842,0;.4927,3.6755,0;-2.3019,7.545,0;-2.299,6.545,0;-2.8004,7.0435,0;-.8034,8.0494,0;-1.8034,8.0464,0;-1.3048,8.5479,0;-.8004,7.0494,0;-1.6161,-1.2553,0;

Duplicates CHEMBL111230_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p0.sdf

Formula	C₂₁H₂₉ClF₃NO
MW	403.92
InChIKey	PWIKMHGXUXTIPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
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	6.24
logP	5.7949
PSA	23.47
MR	107.539
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.11999
PM7_Total_Energy_ev	-5117.74765
PM7_Electronic_Energy_ev	-39876.67497
PM7_Dipole_Debye	4.56278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	400.98
PM7_COSMO_Volue_cubic_ang	478.53
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.1666597897503284
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-isopropylcyclohexyl)piperidin-4-ol
SMILES	c1cc(c(cc1C2(CCN(CC2)C3CCC(CC3)C(C)C)O)C(F)(F)F)Cl
Canonical_SMILES	CC([C@@H]1CC[C@@H](CC1)N1CC[C@@](CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl)C
InChI	1/C21H29ClF3NO/c1-14(2)15-3-6-17(7-4-15)26-11-9-20(27,10-12-26)16-5-8-19(22)18(13-16)21(23,24)25/h5,8,13-15,17,27H,3-4,6-7,9-12H2,1-2H3
InChI_3D	1S/C21H29ClF3NO/c1-14(2)15-3-6-17(7-4-15)26-11-9-20(27,10-12-26)16-5-8-19(22)18(13-16)21(23,24)25/h5,8,13-15,17,27H,3-4,6-7,9-12H2,1-2H3/t15-,17+
AuxInfo	1/0/N:18,19,7,8,1,9,10,2,11,12,13,14,3,20,15,4,16,5,6,17,21,27,24,25,26,22,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(23,24,25)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;s8;;;s11;s12;s7s8;s9s10;s4s11s12;;;s15s18s19;s5;s13s14s16;s17;s21;s21;s21;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s23;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;-1.6382,4.3585,0;-.3113,5.4764,0;-.9906,3.5898,0;.3363,4.7076,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2953,5.2979,0;0,3.7604,0;;-2.3004,7.045,0;-1.3034,8.0479,0;-1.3004,7.0479,0;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;2.2789,-.6962,0;3.2457,-1.849,0;.2853,-2.3657,0;-2.0712,4.6085,0;-1.9592,3.9752,0;.121,5.7276,0;-.4841,5.9455,0;-1.4236,3.3398,0;-.8205,3.1196,0;.7708,4.4602,0;.6562,5.0919,0;-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;-1.7878,5.3842,0;.4927,3.6755,0;-2.3019,7.545,0;-2.299,6.545,0;-2.8004,7.0435,0;-.8034,8.0494,0;-1.8034,8.0464,0;-1.3048,8.5479,0;-.8004,7.0494,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL111230_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p0.sdf