CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102658 (2798)

Formula C₁₇H₁₈F₃NO₂

MW 325.33

InChIKey TXUBIHLQQVSERQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.1677

PSA 29.54

MR 84.497

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.58565

PM7_Total_Energy_ev -4505.73459

PM7_Electronic_Energy_ev -31062.81025

PM7_Dipole_Debye 8.51528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 320.71

PM7_COSMO_Volue_cubic_ang 366.91

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.935986630354048

OPENEYE_Name 1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one

SMILES c1cc(cc2c1C(=CC(O2)(C)C)N3C(=O)CCCC3)C(F)(F)F

Canonical_SMILES O=C1CCCCN1C1=CC(C)(C)Oc2c1ccc(c2)C(F)(F)F

InChI 1/C17H18F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-7-6-11(17(18,19)20)9-14(12)23-16/h6-7,9-10H,3-5,8H2,1-2H3

InChI_3D 1S/C17H18F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-7-6-11(17(18,19)20)9-14(12)23-16/h6-7,9-10H,3-5,8H2,1-2H3

AuxInfo 1/0/N:15,16,11,12,10,2,1,13,3,7,5,4,8,6,9,14,17,21,22,23,18,19,20/E:(1,2)(18,19,20)/rA:41nCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;;s9;s10;s11;s12;s7;s14;s14;s5;s8s9s13;d9;s6s14;s17;s17;s17;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:1.7346,3.761,0;2.604,4.2564,0;1.7401,5.7726,0;.868,4.26,0;2.6067,5.2621,0;.8693,5.2669,0;-.8721,4.2624,0;0,3.7604,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8707,5.2694,0;-1.4691,6.9139,0;-2.5943,4.9668,0;3.4756,5.7572,0;0,2.0104,0;-1.735,2.0001,0;.0029,5.7745,0;3.9706,4.8883,0;2.9806,6.626,0;4.3445,6.2522,0;1.7335,3.261,0;3.0359,4.0046,0;1.7417,6.2726,0;-1.3052,4.0124,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9992,7.0849,0;-1.6401,7.3838,0;-1.9389,6.7429,0;-2.6807,5.4593,0;-2.5079,4.4744,0;-3.0868,4.8804,0;

Duplicates CHEMBL102658

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102658.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102658.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102658.sdf

Formula	C₁₇H₁₈F₃NO₂
MW	325.33
InChIKey	TXUBIHLQQVSERQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.1677
PSA	29.54
MR	84.497
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.58565
PM7_Total_Energy_ev	-4505.73459
PM7_Electronic_Energy_ev	-31062.81025
PM7_Dipole_Debye	8.51528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	320.71
PM7_COSMO_Volue_cubic_ang	366.91
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.935986630354048
OPENEYE_Name	1-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]piperidin-2-one
SMILES	c1cc(cc2c1C(=CC(O2)(C)C)N3C(=O)CCCC3)C(F)(F)F
Canonical_SMILES	O=C1CCCCN1C1=CC(C)(C)Oc2c1ccc(c2)C(F)(F)F
InChI	1/C17H18F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-7-6-11(17(18,19)20)9-14(12)23-16/h6-7,9-10H,3-5,8H2,1-2H3
InChI_3D	1S/C17H18F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-7-6-11(17(18,19)20)9-14(12)23-16/h6-7,9-10H,3-5,8H2,1-2H3
AuxInfo	1/0/N:15,16,11,12,10,2,1,13,3,7,5,4,8,6,9,14,17,21,22,23,18,19,20/E:(1,2)(18,19,20)/rA:41nCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;;s9;s10;s11;s12;s7;s14;s14;s5;s8s9s13;d9;s6s14;s17;s17;s17;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:1.7346,3.761,0;2.604,4.2564,0;1.7401,5.7726,0;.868,4.26,0;2.6067,5.2621,0;.8693,5.2669,0;-.8721,4.2624,0;0,3.7604,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8707,5.2694,0;-1.4691,6.9139,0;-2.5943,4.9668,0;3.4756,5.7572,0;0,2.0104,0;-1.735,2.0001,0;.0029,5.7745,0;3.9706,4.8883,0;2.9806,6.626,0;4.3445,6.2522,0;1.7335,3.261,0;3.0359,4.0046,0;1.7417,6.2726,0;-1.3052,4.0124,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9992,7.0849,0;-1.6401,7.3838,0;-1.9389,6.7429,0;-2.6807,5.4593,0;-2.5079,4.4744,0;-3.0868,4.8804,0;
Duplicates	CHEMBL102658
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102658.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102658.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102658.sdf