CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109563_p7 (10284)

Formula C₂₁H₃₁F₃NO

MW 370.48

InChIKey XUNGUUJFDMFAKR-PITHTMKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 5.4998

PSA 24.67

MR 103.491

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.93797

PM7_Total_Energy_ev -4871.85333

PM7_Electronic_Energy_ev -37822.30816

PM7_Dipole_Debye 10.33951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.955

PM7_LUMO_Energy_ev -3.45

PM7_COSMO_Area_square_ang 392.58

PM7_COSMO_Volue_cubic_ang 462.3

PM7_Electron_Affinity_ev 3.45

PM7_Ionization_Energy_ev 12.955

PM7_Energy_Gap_ev 9.505

PM7_Global_Hardness_ev 4.7525

PM7_Global_Softness_ev 0.21041557075223566

PM7_Chemical_Potential_ev -8.2025

PM7_Electronigativity_ev 8.2025

PM7_Back_Donation_Energy_ev -1.188125

PM7_Electrophilicity_ev 7.078485665439242

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

SMILES c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)C3CCC(CC3)CCC)O

Canonical_SMILES CCC[C@@H]1CC[C@@H](CC1)[N@@H+]1CC[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/p+1/fC21H31F3NO/h25H/q+1

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/p+1/t16-,19+

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-.26,4.8617,0;-1.995,4.8617,0;-.26,3.8565,0;-1.995,3.8565,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,5.3592,0;-1.1275,3.3488,0;;-3.6598,6.8254,0;-2.2511,6.7008,0;-2.8931,7.4675,0;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;-.0899,5.3318,0;.2325,4.7753,0;-2.4875,4.7753,0;-2.1651,5.3318,0;.2322,3.9443,0;-.0872,3.3873,0;-2.1679,3.3873,0;-2.4872,3.9443,0;-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;-.8065,5.7425,0;-1.4497,2.9664,0;-3.3388,6.4421,0;-3.9808,7.2088,0;-4.0431,6.5044,0;-2.6344,6.3798,0;-1.8678,7.0219,0;-2.5098,7.7885,0;-3.2142,7.8508,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL109563_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p7.sdf

Formula	C₂₁H₃₁F₃NO
MW	370.48
InChIKey	XUNGUUJFDMFAKR-PITHTMKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	5.4998
PSA	24.67
MR	103.491
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.93797
PM7_Total_Energy_ev	-4871.85333
PM7_Electronic_Energy_ev	-37822.30816
PM7_Dipole_Debye	10.33951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.955
PM7_LUMO_Energy_ev	-3.45
PM7_COSMO_Area_square_ang	392.58
PM7_COSMO_Volue_cubic_ang	462.3
PM7_Electron_Affinity_ev	3.45
PM7_Ionization_Energy_ev	12.955
PM7_Energy_Gap_ev	9.505
PM7_Global_Hardness_ev	4.7525
PM7_Global_Softness_ev	0.21041557075223566
PM7_Chemical_Potential_ev	-8.2025
PM7_Electronigativity_ev	8.2025
PM7_Back_Donation_Energy_ev	-1.188125
PM7_Electrophilicity_ev	7.078485665439242
OPENEYE_Name	1-(4-propylcyclohexyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-4-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)C3CCC(CC3)CCC)O
Canonical_SMILES	CCC[C@@H]1CC[C@@H](CC1)[N@@H+]1CC[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/p+1/fC21H31F3NO/h25H/q+1
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/p+1/t16-,19+
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-.26,4.8617,0;-1.995,4.8617,0;-.26,3.8565,0;-1.995,3.8565,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,5.3592,0;-1.1275,3.3488,0;;-3.6598,6.8254,0;-2.2511,6.7008,0;-2.8931,7.4675,0;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;-.0899,5.3318,0;.2325,4.7753,0;-2.4875,4.7753,0;-2.1651,5.3318,0;.2322,3.9443,0;-.0872,3.3873,0;-2.1679,3.3873,0;-2.4872,3.9443,0;-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;-.8065,5.7425,0;-1.4497,2.9664,0;-3.3388,6.4421,0;-3.9808,7.2088,0;-4.0431,6.5044,0;-2.6344,6.3798,0;-1.8678,7.0219,0;-2.5098,7.7885,0;-3.2142,7.8508,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL109563_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109563_p7.sdf