CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100773_s0_p7 (815)

Formula C₁₆H₂₃F₃NO

MW 302.36

InChIKey FTIPYTODMKUPGF-YOOSTIGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.68

logP 2.2386

PSA 24.67

MR 78.1055

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.80971

PM7_Total_Energy_ev -4148.83666

PM7_Electronic_Energy_ev -28827.05533

PM7_Dipole_Debye 14.76708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.296

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 316.68

PM7_COSMO_Volue_cubic_ang 374.83

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 13.296

PM7_Energy_Gap_ev 9.308

PM7_Global_Hardness_ev 4.654

PM7_Global_Softness_ev 0.21486892995272883

PM7_Chemical_Potential_ev -8.642

PM7_Electronigativity_ev 8.642

PM7_Back_Donation_Energy_ev -1.1635

PM7_Electrophilicity_ev 8.023653201547056

OPENEYE_Name [(2~{R})-2-(1-hydroxycyclopentyl)-2-[4-(trifluoromethyl)phenyl]ethyl]-dimethyl-ammonium

SMILES c1cc(ccc1C(C2(CCCC2)O)C[NH+](C)C)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)[C@@H](C1(O)CCCC1)C[NH+](C)C)(F)F

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/p+1/fC16H23F3NO/h20H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5585,-3.1511,0;-3.23,-2.4078,0;-1.6435,-2.7443,0;-2.7275,-1.5381,0;-1.75,-1.75,0;2,-2.75,0;3,-1.75,0;1,-1.75,0;0,-1.75,0;0,3.0104,0;2,-1.75,0;-1.6435,-.7557,0;-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;-2.9628,-3.4453,0;-2.3085,-3.584,0;-3.6346,-2.1141,0;-3.5642,-2.7797,0;-1.4888,-3.2198,0;-1.1545,-2.6398,0;-2.5717,-1.063,0;-3.184,-1.334,0;1.5,-2.75,0;2.5,-2.75,0;2,-3.25,0;3,-2.25,0;3,-1.25,0;3.5,-1.75,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;-1.1863,-.5532,0;2,-1.25,0;

Duplicates CHEMBL100773_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p7.sdf

Formula	C₁₆H₂₃F₃NO
MW	302.36
InChIKey	FTIPYTODMKUPGF-YOOSTIGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.68
logP	2.2386
PSA	24.67
MR	78.1055
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.80971
PM7_Total_Energy_ev	-4148.83666
PM7_Electronic_Energy_ev	-28827.05533
PM7_Dipole_Debye	14.76708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.296
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	316.68
PM7_COSMO_Volue_cubic_ang	374.83
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	13.296
PM7_Energy_Gap_ev	9.308
PM7_Global_Hardness_ev	4.654
PM7_Global_Softness_ev	0.21486892995272883
PM7_Chemical_Potential_ev	-8.642
PM7_Electronigativity_ev	8.642
PM7_Back_Donation_Energy_ev	-1.1635
PM7_Electrophilicity_ev	8.023653201547056
OPENEYE_Name	[(2~{R})-2-(1-hydroxycyclopentyl)-2-[4-(trifluoromethyl)phenyl]ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(C2(CCCC2)O)C[NH+](C)C)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)[C@@H](C1(O)CCCC1)C[NH+](C)C)(F)F
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/p+1/fC16H23F3NO/h20H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5585,-3.1511,0;-3.23,-2.4078,0;-1.6435,-2.7443,0;-2.7275,-1.5381,0;-1.75,-1.75,0;2,-2.75,0;3,-1.75,0;1,-1.75,0;0,-1.75,0;0,3.0104,0;2,-1.75,0;-1.6435,-.7557,0;-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;-2.9628,-3.4453,0;-2.3085,-3.584,0;-3.6346,-2.1141,0;-3.5642,-2.7797,0;-1.4888,-3.2198,0;-1.1545,-2.6398,0;-2.5717,-1.063,0;-3.184,-1.334,0;1.5,-2.75,0;2.5,-2.75,0;2,-3.25,0;3,-2.25,0;3,-1.25,0;3.5,-1.75,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;-1.1863,-.5532,0;2,-1.25,0;
Duplicates	CHEMBL100773_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100773_s0_p7.sdf