CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187575_s0_t1 (2529494)

Formula C₁₆H₁₃F₆NO₂

MW 365.28

InChIKey VXMMWJITFFRDRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.6945

PSA 46.5

MR 77.2535

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.61121

PM7_Total_Energy_ev -5712.94594

PM7_Electronic_Energy_ev -35180.05738

PM7_Dipole_Debye 5.62268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.705

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 344.57

PM7_COSMO_Volue_cubic_ang 380.18

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 10.705

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -6.1815

PM7_Electronigativity_ev 6.1815

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 4.223603653144689

OPENEYE_Name (~{N}~{Z})-~{N}-[(3~{R})-3-methyl-5-oxo-cyclohexylidene]-3,5-bis(trifluoromethyl)benzamide

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(=O)N=C2CC(=O)CC(C2)C

Canonical_SMILES C[C@H]1CC(=O)C/C(=NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)/C1

InChI 1/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,8H,2-3,7H2,1H3

InChI_3D 1S/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,8H,2-3,7H2,1H3/b23-12-/t8-/m1/s1

AuxInfo 1/0/N:14,11,12,1,2,3,7,13,4,5,6,8,9,10,15,16,20,21,22,23,24,25,17,18,19/E:(4,5)(10,11)(15,16)(17,18,19,20,21,22)/rA:38cCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s4;s8;s9;s11s12;s13;s5;s6;w8s10;d9;d10;s15;s15;s15;s16;s16;s16;s1;s2;s3;s7;s7;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5966,-2.5102,0;-2.5966,-1.505,0;-3.4641,-3.0179,0;-1.7328,-.0038,0;-3.4641,-1.0075,0;-4.3316,-2.5102,0;-4.3316,-1.505,0;-6.0554,-1.8072,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;-3.4641,-4.0179,0;-2.5995,.495,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1044,-2.4224,0;-2.4238,-2.9794,0;-3.7852,-.6242,0;-3.1431,-.6242,0;-4.5045,-2.9794,0;-4.8239,-2.4224,0;-4.5017,-1.0348,0;-5.969,-2.2997,0;-6.1417,-1.3147,0;-6.5478,-1.8936,0;

Duplicates CHEMBL5187575_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t1.sdf

Formula	C₁₆H₁₃F₆NO₂
MW	365.28
InChIKey	VXMMWJITFFRDRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.6945
PSA	46.5
MR	77.2535
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.61121
PM7_Total_Energy_ev	-5712.94594
PM7_Electronic_Energy_ev	-35180.05738
PM7_Dipole_Debye	5.62268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.705
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	344.57
PM7_COSMO_Volue_cubic_ang	380.18
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	10.705
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-6.1815
PM7_Electronigativity_ev	6.1815
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	4.223603653144689
OPENEYE_Name	(~{N}~{Z})-~{N}-[(3~{R})-3-methyl-5-oxo-cyclohexylidene]-3,5-bis(trifluoromethyl)benzamide
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(=O)N=C2CC(=O)CC(C2)C
Canonical_SMILES	C[C@H]1CC(=O)C/C(=NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)/C1
InChI	1/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,8H,2-3,7H2,1H3
InChI_3D	1S/C16H13F6NO2/c1-8-2-12(7-13(24)3-8)23-14(25)9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,8H,2-3,7H2,1H3/b23-12-/t8-/m1/s1
AuxInfo	1/0/N:14,11,12,1,2,3,7,13,4,5,6,8,9,10,15,16,20,21,22,23,24,25,17,18,19/E:(4,5)(10,11)(15,16)(17,18,19,20,21,22)/rA:38cCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s4;s8;s9;s11s12;s13;s5;s6;w8s10;d9;d10;s15;s15;s15;s16;s16;s16;s1;s2;s3;s7;s7;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5966,-2.5102,0;-2.5966,-1.505,0;-3.4641,-3.0179,0;-1.7328,-.0038,0;-3.4641,-1.0075,0;-4.3316,-2.5102,0;-4.3316,-1.505,0;-6.0554,-1.8072,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;-3.4641,-4.0179,0;-2.5995,.495,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1044,-2.4224,0;-2.4238,-2.9794,0;-3.7852,-.6242,0;-3.1431,-.6242,0;-4.5045,-2.9794,0;-4.8239,-2.4224,0;-4.5017,-1.0348,0;-5.969,-2.2997,0;-6.1417,-1.3147,0;-6.5478,-1.8936,0;
Duplicates	CHEMBL5187575_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187575_s0_t1.sdf