CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100191_s0_p7 (212)

Formula C₁₈H₂₇F₃NO

MW 330.42

InChIKey DIJHWDLCXYFXRM-PDOOBAOONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

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 4.67

logP 3.0188

PSA 24.67

MR 87.7195

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.48864

PM7_Total_Energy_ev -4448.55687

PM7_Electronic_Energy_ev -33789.98279

PM7_Dipole_Debye 14.07394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.229

PM7_LUMO_Energy_ev -3.917

PM7_COSMO_Area_square_ang 333.44

PM7_COSMO_Volue_cubic_ang 415.21

PM7_Electron_Affinity_ev 3.917

PM7_Ionization_Energy_ev 13.229

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -8.573

PM7_Electronigativity_ev 8.573

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 7.892647014604811

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

SMILES c1cc(ccc1C(C2(CCCCCC2)O)C[NH+](C)C)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)[C@@H](C1(O)CCCCCC1)C[NH+](C)C)(F)F

InChI 1/C18H26F3NO/c1-22(2)13-16(17(23)11-5-3-4-6-12-17)14-7-9-15(10-8-14)18(19,20)21/h7-10,16,23H,3-6,11-13H2,1-2H3/p+1/fC18H27F3NO/h22H/q+1

InChI_3D 1S/C18H26F3NO/c1-22(2)13-16(17(23)11-5-3-4-6-12-17)14-7-9-15(10-8-14)18(19,20)21/h7-10,16,23H,3-6,11-13H2,1-2H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:14,15,7,8,9,10,1,2,3,4,11,12,16,5,6,17,13,18,21,22,23,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(19,20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s11s12;;;;s5s13s16;s6;s14s15s16;s13;s18;s18;s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s19;/rC:5.3576,-2.7774,0;4.5872,-4.3319,0;6.2583,-3.2238,0;5.4878,-4.7783,0;4.5266,-3.3337,0;6.3279,-4.2265,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;2.9665,-4.7926,0;1.6264,-5.2445,0;2.5146,-3.4525,0;2.9587,-2.5565,0;7.2239,-4.6706,0;2.0705,-4.3485,0;.9855,-3.4818,0;7.668,-3.7746,0;6.7798,-5.5665,0;8.1199,-5.1146,0;5.3252,-2.2784,0;4.1705,-4.6082,0;6.6738,-2.9456,0;5.518,-5.2774,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;3.1885,-4.3446,0;2.7444,-5.2406,0;3.4145,-5.0146,0;2.0744,-5.4665,0;1.1784,-5.0225,0;1.4044,-5.6925,0;2.9626,-3.6746,0;2.0666,-3.2305,0;3.1807,-2.1086,0;.5064,-3.6248,0;1.6225,-4.1265,0;

Duplicates CHEMBL100191_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p7.sdf

Formula	C₁₈H₂₇F₃NO
MW	330.42
InChIKey	DIJHWDLCXYFXRM-PDOOBAOONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
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	4.67
logP	3.0188
PSA	24.67
MR	87.7195
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.48864
PM7_Total_Energy_ev	-4448.55687
PM7_Electronic_Energy_ev	-33789.98279
PM7_Dipole_Debye	14.07394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.229
PM7_LUMO_Energy_ev	-3.917
PM7_COSMO_Area_square_ang	333.44
PM7_COSMO_Volue_cubic_ang	415.21
PM7_Electron_Affinity_ev	3.917
PM7_Ionization_Energy_ev	13.229
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-8.573
PM7_Electronigativity_ev	8.573
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	7.892647014604811
OPENEYE_Name	[(2~{R})-2-(1-hydroxycycloheptyl)-2-[4-(trifluoromethyl)phenyl]ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(C2(CCCCCC2)O)C[NH+](C)C)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)[C@@H](C1(O)CCCCCC1)C[NH+](C)C)(F)F
InChI	1/C18H26F3NO/c1-22(2)13-16(17(23)11-5-3-4-6-12-17)14-7-9-15(10-8-14)18(19,20)21/h7-10,16,23H,3-6,11-13H2,1-2H3/p+1/fC18H27F3NO/h22H/q+1
InChI_3D	1S/C18H26F3NO/c1-22(2)13-16(17(23)11-5-3-4-6-12-17)14-7-9-15(10-8-14)18(19,20)21/h7-10,16,23H,3-6,11-13H2,1-2H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:14,15,7,8,9,10,1,2,3,4,11,12,16,5,6,17,13,18,21,22,23,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(19,20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s11s12;;;;s5s13s16;s6;s14s15s16;s13;s18;s18;s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s19;/rC:5.3576,-2.7774,0;4.5872,-4.3319,0;6.2583,-3.2238,0;5.4878,-4.7783,0;4.5266,-3.3337,0;6.3279,-4.2265,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;2.9665,-4.7926,0;1.6264,-5.2445,0;2.5146,-3.4525,0;2.9587,-2.5565,0;7.2239,-4.6706,0;2.0705,-4.3485,0;.9855,-3.4818,0;7.668,-3.7746,0;6.7798,-5.5665,0;8.1199,-5.1146,0;5.3252,-2.2784,0;4.1705,-4.6082,0;6.6738,-2.9456,0;5.518,-5.2774,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;3.1885,-4.3446,0;2.7444,-5.2406,0;3.4145,-5.0146,0;2.0744,-5.4665,0;1.1784,-5.0225,0;1.4044,-5.6925,0;2.9626,-3.6746,0;2.0666,-3.2305,0;3.1807,-2.1086,0;.5064,-3.6248,0;1.6225,-4.1265,0;
Duplicates	CHEMBL100191_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p7.sdf