CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100773_s0_p0 (814)

Formula C₁₆H₂₂F₃NO

MW 301.36

InChIKey FTIPYTODMKUPGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.68

logP 3.6557

PSA 23.47

MR 76.8478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.40822

PM7_Total_Energy_ev -4141.48898

PM7_Electronic_Energy_ev -28314.9758

PM7_Dipole_Debye 7.22031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 316.2

PM7_COSMO_Volue_cubic_ang 370.76

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.4772083862403322

OPENEYE_Name 1-[(1~{R})-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopentanol

SMILES c1cc(ccc1C(C2(CCCC2)O)CN(C)C)C(F)(F)F

Canonical_SMILES CN(C[C@H](C1(O)CCCC1)c1ccc(cc1)C(F)(F)F)C

InChI 1/C16H22F3NO/c1-20(2)11-14(15(21)9-3-4-10-15)12-5-7-13(8-6-12)16(17,18)19/h5-8,14,21H,3-4,9-11H2,1-2H3

InChI_3D 1S/C16H22F3NO/c1-20(2)11-14(15(21)9-3-4-10-15)12-5-7-13(8-6-12)16(17,18)19/h5-8,14,21H,3-4,9-11H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:12,13,7,8,1,2,3,4,9,10,14,5,6,15,11,16,19,20,21,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18,19)/rA:43cCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9s10;;;;s5s11s14;s6;s12s13s14;s11;s16;s16;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.4011,-3.5585,0;-.6578,-4.23,0;-.9943,-2.6435,0;.2119,-3.7275,0;0,-2.75,0;2.5,-1.866,0;2.5,-.134,0;1,-1,0;0,-1,0;0,3.0104,0;2,-1,0;.9943,-2.6435,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,-3.9628,0;-1.834,-3.3085,0;-.3641,-4.6346,0;-1.0297,-4.5642,0;-1.4698,-2.4888,0;-.8898,-2.1545,0;.687,-3.5717,0;.416,-4.184,0;2.933,-1.616,0;2.067,-2.116,0;2.75,-2.299,0;2.933,-.384,0;2.067,.116,0;2.75,.299,0;1,-.5,0;1,-1.5,0;-.5,-1,0;1.289,-3.0474,0;

Duplicates CHEMBL100773_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p0.sdf

Formula	C₁₆H₂₂F₃NO
MW	301.36
InChIKey	FTIPYTODMKUPGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.68
logP	3.6557
PSA	23.47
MR	76.8478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.40822
PM7_Total_Energy_ev	-4141.48898
PM7_Electronic_Energy_ev	-28314.9758
PM7_Dipole_Debye	7.22031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	316.2
PM7_COSMO_Volue_cubic_ang	370.76
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.4772083862403322
OPENEYE_Name	1-[(1~{R})-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopentanol
SMILES	c1cc(ccc1C(C2(CCCC2)O)CN(C)C)C(F)(F)F
Canonical_SMILES	CN(C[C@H](C1(O)CCCC1)c1ccc(cc1)C(F)(F)F)C
InChI	1/C16H22F3NO/c1-20(2)11-14(15(21)9-3-4-10-15)12-5-7-13(8-6-12)16(17,18)19/h5-8,14,21H,3-4,9-11H2,1-2H3
InChI_3D	1S/C16H22F3NO/c1-20(2)11-14(15(21)9-3-4-10-15)12-5-7-13(8-6-12)16(17,18)19/h5-8,14,21H,3-4,9-11H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:12,13,7,8,1,2,3,4,9,10,14,5,6,15,11,16,19,20,21,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18,19)/rA:43cCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9s10;;;;s5s11s14;s6;s12s13s14;s11;s16;s16;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.4011,-3.5585,0;-.6578,-4.23,0;-.9943,-2.6435,0;.2119,-3.7275,0;0,-2.75,0;2.5,-1.866,0;2.5,-.134,0;1,-1,0;0,-1,0;0,3.0104,0;2,-1,0;.9943,-2.6435,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6953,-3.9628,0;-1.834,-3.3085,0;-.3641,-4.6346,0;-1.0297,-4.5642,0;-1.4698,-2.4888,0;-.8898,-2.1545,0;.687,-3.5717,0;.416,-4.184,0;2.933,-1.616,0;2.067,-2.116,0;2.75,-2.299,0;2.933,-.384,0;2.067,.116,0;2.75,.299,0;1,-.5,0;1,-1.5,0;-.5,-1,0;1.289,-3.0474,0;
Duplicates	CHEMBL100773_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p0.sdf