CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100191_s0_p0 (211)

Formula C₁₈H₂₆F₃NO

MW 329.41

InChIKey DIJHWDLCXYFXRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

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 4.67

logP 4.4359

PSA 23.47

MR 86.4618

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.09828

PM7_Total_Energy_ev -4441.25299

PM7_Electronic_Energy_ev -33267.05995

PM7_Dipole_Debye 7.20886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 332.84

PM7_COSMO_Volue_cubic_ang 410.28

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.3625544647031322

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

SMILES c1cc(ccc1C(C2(CCCCCC2)O)CN(C)C)C(F)(F)F

Canonical_SMILES CN(C[C@H](C1(O)CCCCCC1)c1ccc(cc1)C(F)(F)F)C

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

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/t16-/m0/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.0725,-4.4119,0;2.6244,-5.1811,0;2.5146,-3.4525,0;2.9587,-2.5565,0;7.2239,-4.6706,0;2.0705,-4.3485,0;1.1592,-2.7522,0;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;1.0408,-3.9129,0;1.1042,-4.9109,0;.5735,-4.4436,0;2.2081,-5.4581,0;3.0407,-4.9041,0;2.9014,-5.5974,0;2.0666,-3.2305,0;2.9626,-3.6746,0;3.1807,-2.1086,0;.68,-2.8952,0;

Duplicates CHEMBL100191_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p0.sdf

Formula	C₁₈H₂₆F₃NO
MW	329.41
InChIKey	DIJHWDLCXYFXRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
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	4.67
logP	4.4359
PSA	23.47
MR	86.4618
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.09828
PM7_Total_Energy_ev	-4441.25299
PM7_Electronic_Energy_ev	-33267.05995
PM7_Dipole_Debye	7.20886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	332.84
PM7_COSMO_Volue_cubic_ang	410.28
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.3625544647031322
OPENEYE_Name	1-[(1~{R})-2-(dimethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]cycloheptanol
SMILES	c1cc(ccc1C(C2(CCCCCC2)O)CN(C)C)C(F)(F)F
Canonical_SMILES	CN(C[C@H](C1(O)CCCCCC1)c1ccc(cc1)C(F)(F)F)C
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
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/t16-/m0/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.0725,-4.4119,0;2.6244,-5.1811,0;2.5146,-3.4525,0;2.9587,-2.5565,0;7.2239,-4.6706,0;2.0705,-4.3485,0;1.1592,-2.7522,0;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;1.0408,-3.9129,0;1.1042,-4.9109,0;.5735,-4.4436,0;2.2081,-5.4581,0;3.0407,-4.9041,0;2.9014,-5.5974,0;2.0666,-3.2305,0;2.9626,-3.6746,0;3.1807,-2.1086,0;.68,-2.8952,0;
Duplicates	CHEMBL100191_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100191_s0_p0.sdf