CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105067_s0_t1 (5267)

Formula C₁₆H₁₇F₃N₃O₆

MW 404.33

InChIKey NEIDZGMRQQDVNC-PXXJAVGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP -0.0714

PSA 131.33

MR 93.2687

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.07146

PM7_Total_Energy_ev -5913.12099

PM7_Electronic_Energy_ev -42865.17782

PM7_Dipole_Debye 13.56992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.247

PM7_LUMO_Energy_ev -6.65

PM7_COSMO_Area_square_ang 374.09

PM7_COSMO_Volue_cubic_ang 446.73

PM7_Electron_Affinity_ev 6.65

PM7_Ionization_Energy_ev 13.247

PM7_Energy_Gap_ev 6.597

PM7_Global_Hardness_ev 3.2985

PM7_Global_Softness_ev 0.3031681067151736

PM7_Chemical_Potential_ev -9.9485

PM7_Electronigativity_ev 9.9485

PM7_Back_Donation_Energy_ev -0.824625

PM7_Electrophilicity_ev 15.002675799605882

OPENEYE_Name methyl 2-oxo-2-[(~{Z})-[2-oxo-1-[2-oxo-2-[[(1~{S})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]amino]ethyl]pyridin-1-ium-3-ylidene]amino]acetate

SMILES C1=CC(=NC(=O)C(=O)OC)C(=O)[N+](=C1)CC(=O)NC(C(=O)C(F)(F)F)C(C)C

Canonical_SMILES COC(=O)C(=O)/N=C1/C=CC=[N](C1=O)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C

InChI 1/C16H16F3N3O6/c1-8(2)11(12(24)16(17,18)19)21-10(23)7-22-6-4-5-9(14(22)26)20-13(25)15(27)28-3/h4-6,8,11H,7H2,1-3H3/p+1/fC16H17F3N3O6/h21H/q+1

InChI_3D 1S/C16H17F3N3O6/c1-8(2)11(12(24)16(17,18)19)21-10(23)7-22-6-4-5-9(14(22)26)20-13(25)15(27)28-3/h4-6,8,11H,7H2,1-3H3,(H,21,23)/b20-9-/t11-/m0/s1

AuxInfo 1/5/N:10,11,12,1,2,3,13,15,5,9,14,8,6,4,7,16,26,27,28,18,19,17,24,23,21,20,22,25/E:(1,2)(17,18,19)/F:m/E:m/CRV:22+1,23-1/rA:45cCCCCCCCCCCCCCCCCN+NNOOOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;;s6;;;;;;s9;s8;s10s11s14;s8;d3s4s13;w5s6;s9s14;d4;d6;d7;d8;d9;s7s12;s16;s16;s16;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7313,-1.0038,0;2.5966,-1.505,0;-1.866,5.5104,0;0,4.0104,0;.134,6.5104,0;1.134,5.5104,0;4.3287,-1.5075,0;0,3.0104,0;-.866,5.5104,0;.134,5.5104,0;-2.366,6.3764,0;0,2.0104,0;1.7328,-.0038,0;-.866,4.5104,0;1.735,2.0001,0;.8646,-1.5025,0;2.5952,-2.505,0;-2.366,4.6444,0;.866,4.5104,0;3.4634,-1.0063,0;-1.5,6.8764,0;-3.2321,5.8764,0;-2.866,7.2425,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.366,6.5104,0;.634,6.5104,0;.134,7.0104,0;1.134,6.0104,0;1.134,5.0104,0;1.634,5.5104,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;.5,3.0104,0;-.5,3.0104,0;-.866,6.0104,0;.134,5.0104,0;-1.299,4.2604,0;

Duplicates CHEMBL105067_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105067_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105067_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105067_s0_t1.sdf

Formula	C₁₆H₁₇F₃N₃O₆
MW	404.33
InChIKey	NEIDZGMRQQDVNC-PXXJAVGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	-0.0714
PSA	131.33
MR	93.2687
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.07146
PM7_Total_Energy_ev	-5913.12099
PM7_Electronic_Energy_ev	-42865.17782
PM7_Dipole_Debye	13.56992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.247
PM7_LUMO_Energy_ev	-6.65
PM7_COSMO_Area_square_ang	374.09
PM7_COSMO_Volue_cubic_ang	446.73
PM7_Electron_Affinity_ev	6.65
PM7_Ionization_Energy_ev	13.247
PM7_Energy_Gap_ev	6.597
PM7_Global_Hardness_ev	3.2985
PM7_Global_Softness_ev	0.3031681067151736
PM7_Chemical_Potential_ev	-9.9485
PM7_Electronigativity_ev	9.9485
PM7_Back_Donation_Energy_ev	-0.824625
PM7_Electrophilicity_ev	15.002675799605882
OPENEYE_Name	methyl 2-oxo-2-[(~{Z})-[2-oxo-1-[2-oxo-2-[[(1~{S})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]amino]ethyl]pyridin-1-ium-3-ylidene]amino]acetate
SMILES	C1=CC(=NC(=O)C(=O)OC)C(=O)[N+](=C1)CC(=O)NC(C(=O)C(F)(F)F)C(C)C
Canonical_SMILES	COC(=O)C(=O)/N=C1/C=CC=[N](C1=O)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChI	1/C16H16F3N3O6/c1-8(2)11(12(24)16(17,18)19)21-10(23)7-22-6-4-5-9(14(22)26)20-13(25)15(27)28-3/h4-6,8,11H,7H2,1-3H3/p+1/fC16H17F3N3O6/h21H/q+1
InChI_3D	1S/C16H17F3N3O6/c1-8(2)11(12(24)16(17,18)19)21-10(23)7-22-6-4-5-9(14(22)26)20-13(25)15(27)28-3/h4-6,8,11H,7H2,1-3H3,(H,21,23)/b20-9-/t11-/m0/s1
AuxInfo	1/5/N:10,11,12,1,2,3,13,15,5,9,14,8,6,4,7,16,26,27,28,18,19,17,24,23,21,20,22,25/E:(1,2)(17,18,19)/F:m/E:m/CRV:22+1,23-1/rA:45cCCCCCCCCCCCCCCCCN+NNOOOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;;s6;;;;;;s9;s8;s10s11s14;s8;d3s4s13;w5s6;s9s14;d4;d6;d7;d8;d9;s7s12;s16;s16;s16;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7313,-1.0038,0;2.5966,-1.505,0;-1.866,5.5104,0;0,4.0104,0;.134,6.5104,0;1.134,5.5104,0;4.3287,-1.5075,0;0,3.0104,0;-.866,5.5104,0;.134,5.5104,0;-2.366,6.3764,0;0,2.0104,0;1.7328,-.0038,0;-.866,4.5104,0;1.735,2.0001,0;.8646,-1.5025,0;2.5952,-2.505,0;-2.366,4.6444,0;.866,4.5104,0;3.4634,-1.0063,0;-1.5,6.8764,0;-3.2321,5.8764,0;-2.866,7.2425,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-.366,6.5104,0;.634,6.5104,0;.134,7.0104,0;1.134,6.0104,0;1.134,5.0104,0;1.634,5.5104,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;.5,3.0104,0;-.5,3.0104,0;-.866,6.0104,0;.134,5.0104,0;-1.299,4.2604,0;
Duplicates	CHEMBL105067_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105067_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105067_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105067_s0_t1.sdf