CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104986 (5180)

Formula C₁₇H₁₄F₃NO₂

MW 321.3

InChIKey HQNBBZCTXQMYAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

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 4.13

logP 3.9273

PSA 31.23

MR 80.608

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.47347

PM7_Total_Energy_ev -4450.81167

PM7_Electronic_Energy_ev -29901.03117

PM7_Dipole_Debye 6.99265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 310.91

PM7_COSMO_Volue_cubic_ang 353.78

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 3.1069366455078127

OPENEYE_Name 1-[2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyridin-2-one

SMILES c1cc2c(cc1C(F)(F)F)C(=CC(O2)(C)C)n3ccccc3=O

Canonical_SMILES O=c1ccccn1C1=CC(C)(C)Oc2c1cc(cc2)C(F)(F)F

InChI 1/C17H14F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-9-11(17(18,19)20)6-7-14(12)23-16/h3-10H,1-2H3

InChI_3D 1S/C17H14F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-9-11(17(18,19)20)6-7-14(12)23-16/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,7,9,8,1,2,11,3,10,5,4,12,6,13,14,17,21,22,23,18,19,20/E:(1,2)(18,19,20)/rA:37nCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;;d9;s4d10;s8;s10;s14;s14;s5;s11s12s13;d13;s6s14;s17;s17;s17;s1;s2;s3;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;/rC:-2.6067,5.2621,0;-1.7401,5.7726,0;-1.7346,3.761,0;-.868,4.26,0;-2.604,4.2564,0;-.8693,5.2669,0;;-.8675,.4975,0;.8675,.4975,0;.8721,4.2624,0;.8675,1.5027,0;0,3.7604,0;-.8675,1.5027,0;.8707,5.2694,0;1.4691,6.9139,0;1.8556,5.0965,0;-3.4679,3.7528,0;0,2.0104,0;-1.735,2.0001,0;-.0029,5.7745,0;-2.9643,2.8889,0;-3.9715,4.6167,0;-4.3318,3.2492,0;-3.0412,5.5096,0;-1.7417,6.2726,0;-1.7335,3.261,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3052,4.0124,0;1.3012,1.7514,0;.9992,7.0849,0;1.9389,6.7429,0;1.6401,7.3838,0;1.942,5.589,0;1.7691,4.604,0;2.3481,5.0101,0;

Duplicates CHEMBL104986

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104986.sdf

Formula	C₁₇H₁₄F₃NO₂
MW	321.3
InChIKey	HQNBBZCTXQMYAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
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	4.13
logP	3.9273
PSA	31.23
MR	80.608
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.47347
PM7_Total_Energy_ev	-4450.81167
PM7_Electronic_Energy_ev	-29901.03117
PM7_Dipole_Debye	6.99265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	310.91
PM7_COSMO_Volue_cubic_ang	353.78
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	3.1069366455078127
OPENEYE_Name	1-[2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyridin-2-one
SMILES	c1cc2c(cc1C(F)(F)F)C(=CC(O2)(C)C)n3ccccc3=O
Canonical_SMILES	O=c1ccccn1C1=CC(C)(C)Oc2c1cc(cc2)C(F)(F)F
InChI	1/C17H14F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-9-11(17(18,19)20)6-7-14(12)23-16/h3-10H,1-2H3
InChI_3D	1S/C17H14F3NO2/c1-16(2)10-13(21-8-4-3-5-15(21)22)12-9-11(17(18,19)20)6-7-14(12)23-16/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,7,9,8,1,2,11,3,10,5,4,12,6,13,14,17,21,22,23,18,19,20/E:(1,2)(18,19,20)/rA:37nCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;;d9;s4d10;s8;s10;s14;s14;s5;s11s12s13;d13;s6s14;s17;s17;s17;s1;s2;s3;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;/rC:-2.6067,5.2621,0;-1.7401,5.7726,0;-1.7346,3.761,0;-.868,4.26,0;-2.604,4.2564,0;-.8693,5.2669,0;;-.8675,.4975,0;.8675,.4975,0;.8721,4.2624,0;.8675,1.5027,0;0,3.7604,0;-.8675,1.5027,0;.8707,5.2694,0;1.4691,6.9139,0;1.8556,5.0965,0;-3.4679,3.7528,0;0,2.0104,0;-1.735,2.0001,0;-.0029,5.7745,0;-2.9643,2.8889,0;-3.9715,4.6167,0;-4.3318,3.2492,0;-3.0412,5.5096,0;-1.7417,6.2726,0;-1.7335,3.261,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3052,4.0124,0;1.3012,1.7514,0;.9992,7.0849,0;1.9389,6.7429,0;1.6401,7.3838,0;1.942,5.589,0;1.7691,4.604,0;2.3481,5.0101,0;
Duplicates	CHEMBL104986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104986.sdf