CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109563_p0 (10283)

Formula C₂₁H₃₀F₃NO

MW 369.47

InChIKey XUNGUUJFDMFAKR-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 5

Unbranched_Chain 3

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 5.86

logP 5.2856

PSA 23.47

MR 102.529

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.4035

PM7_Total_Energy_ev -4864.24091

PM7_Electronic_Energy_ev -37283.79802

PM7_Dipole_Debye 3.51344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 392.3

PM7_COSMO_Volue_cubic_ang 458.97

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.8140127388535032

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

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

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

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

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

AuxInfo 1/0/N:18,20,1,19,2,3,7,8,9,10,11,12,13,14,4,15,5,6,16,17,21,24,25,26,22,23/E:(7,8)(9,10)(11,12)(13,14)(22,23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;;;s11;s12;s7s8;s9s10;s5s11s12;;s15;s18s19;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;s20;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;1.6382,3.6085,0;.3113,4.7264,0;.9906,2.8398,0;-.3363,3.9576,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2953,4.5479,0;0,3.0104,0;;1.3041,7.5479,0;1.2982,5.5479,0;1.3012,6.5479,0;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;2.0712,3.8585,0;1.9592,3.2252,0;-.121,4.9776,0;.4841,5.1955,0;1.4236,2.5898,0;.8205,2.3696,0;-.7708,3.7102,0;-.6562,4.3419,0;-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;1.7878,4.6342,0;-.4927,2.9255,0;.8041,7.5494,0;1.8041,7.5464,0;1.3056,8.0479,0;.7982,5.5494,0;1.7982,5.5464,0;1.8012,6.5464,0;.8012,6.5494,0;-1.6161,-1.2553,0;

Duplicates CHEMBL109563_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p0.sdf

Formula	C₂₁H₃₀F₃NO
MW	369.47
InChIKey	XUNGUUJFDMFAKR-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	5
Unbranched_Chain	3
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	5.86
logP	5.2856
PSA	23.47
MR	102.529
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.4035
PM7_Total_Energy_ev	-4864.24091
PM7_Electronic_Energy_ev	-37283.79802
PM7_Dipole_Debye	3.51344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	392.3
PM7_COSMO_Volue_cubic_ang	458.97
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.8140127388535032
OPENEYE_Name	1-(4-propylcyclohexyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)C3CCC(CC3)CCC)O
Canonical_SMILES	CCC[C@@H]1CC[C@@H](CC1)N1CC[C@@](CC1)(O)c1cccc(c1)C(F)(F)F
InChI	1/C21H30F3NO/c1-2-4-16-7-9-19(10-8-16)25-13-11-20(26,12-14-25)17-5-3-6-18(15-17)21(22,23)24/h3,5-6,15-16,19,26H,2,4,7-14H2,1H3
InChI_3D	1S/C21H30F3NO/c1-2-4-16-7-9-19(10-8-16)25-13-11-20(26,12-14-25)17-5-3-6-18(15-17)21(22,23)24/h3,5-6,15-16,19,26H,2,4,7-14H2,1H3/t16-,19+
AuxInfo	1/0/N:18,20,1,19,2,3,7,8,9,10,11,12,13,14,4,15,5,6,16,17,21,24,25,26,22,23/E:(7,8)(9,10)(11,12)(13,14)(22,23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s8;;;s11;s12;s7s8;s9s10;s5s11s12;;s15;s18s19;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;s20;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;1.6382,3.6085,0;.3113,4.7264,0;.9906,2.8398,0;-.3363,3.9576,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2953,4.5479,0;0,3.0104,0;;1.3041,7.5479,0;1.2982,5.5479,0;1.3012,6.5479,0;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;2.0712,3.8585,0;1.9592,3.2252,0;-.121,4.9776,0;.4841,5.1955,0;1.4236,2.5898,0;.8205,2.3696,0;-.7708,3.7102,0;-.6562,4.3419,0;-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;1.7878,4.6342,0;-.4927,2.9255,0;.8041,7.5494,0;1.8041,7.5464,0;1.3056,8.0479,0;.7982,5.5494,0;1.7982,5.5464,0;1.8012,6.5464,0;.8012,6.5494,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL109563_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p0.sdf