CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111192_p0 (12166)

Formula C₂₁H₃₀F₃NO

MW 369.47

InChIKey CMHHIZVWSJGTOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

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 5.62

logP 5.1415

PSA 23.47

MR 102.529

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.98931

PM7_Total_Energy_ev -4864.21136

PM7_Electronic_Energy_ev -37524.80274

PM7_Dipole_Debye 3.50392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 385.8

PM7_COSMO_Volue_cubic_ang 459.46

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.812811504142766

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

SMILES c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)C3CCC(CC3)C(C)C)O

Canonical_SMILES CC([C@@H]1CC[C@@H](CC1)N1CC[C@@](CC1)(O)c1cccc(c1)C(F)(F)F)C

InChI 1/C21H30F3NO/c1-15(2)16-6-8-19(9-7-16)25-12-10-20(26,11-13-25)17-4-3-5-18(14-17)21(22,23)24/h3-5,14-16,19,26H,6-13H2,1-2H3

InChI_3D 1S/C21H30F3NO/c1-15(2)16-6-8-19(9-7-16)25-12-10-20(26,11-13-25)17-4-3-5-18(14-17)21(22,23)24/h3-5,14-16,19,26H,6-13H2,1-2H3/t16-,19+

AuxInfo 1/0/N:18,19,1,2,3,7,8,9,10,11,12,13,14,4,20,15,5,6,16,17,21,24,25,26,22,23/E:(1,2)(6,7)(8,9)(10,11)(12,13)(22,23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;;;s11;s12;s7s8;s9s10;s5s11s12;;;s15s18s19;s6;s13s14s16;s17;s21;s21;s21;s1;s2;s3;s4;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:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-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;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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 CHEMBL111192_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111192_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111192_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111192_p0.sdf

Formula	C₂₁H₃₀F₃NO
MW	369.47
InChIKey	CMHHIZVWSJGTOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
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	5.62
logP	5.1415
PSA	23.47
MR	102.529
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.98931
PM7_Total_Energy_ev	-4864.21136
PM7_Electronic_Energy_ev	-37524.80274
PM7_Dipole_Debye	3.50392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	385.8
PM7_COSMO_Volue_cubic_ang	459.46
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.812811504142766
OPENEYE_Name	1-(4-isopropylcyclohexyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)C3CCC(CC3)C(C)C)O
Canonical_SMILES	CC([C@@H]1CC[C@@H](CC1)N1CC[C@@](CC1)(O)c1cccc(c1)C(F)(F)F)C
InChI	1/C21H30F3NO/c1-15(2)16-6-8-19(9-7-16)25-12-10-20(26,11-13-25)17-4-3-5-18(14-17)21(22,23)24/h3-5,14-16,19,26H,6-13H2,1-2H3
InChI_3D	1S/C21H30F3NO/c1-15(2)16-6-8-19(9-7-16)25-12-10-20(26,11-13-25)17-4-3-5-18(14-17)21(22,23)24/h3-5,14-16,19,26H,6-13H2,1-2H3/t16-,19+
AuxInfo	1/0/N:18,19,1,2,3,7,8,9,10,11,12,13,14,4,20,15,5,6,16,17,21,24,25,26,22,23/E:(1,2)(6,7)(8,9)(10,11)(12,13)(22,23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;;;s11;s12;s7s8;s9s10;s5s11s12;;;s15s18s19;s6;s13s14s16;s17;s21;s21;s21;s1;s2;s3;s4;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:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-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;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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	CHEMBL111192_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111192_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111192_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111192_p0.sdf