CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108104_s0 (8668)

Formula C₁₄H₁₅F₃N₂O₆

MW 364.28

InChIKey QTKANMUTLPOLTQ-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 1.5279

PSA 117.12

MR 76.2602

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.87358

PM7_Total_Energy_ev -5461.71061

PM7_Electronic_Energy_ev -35984.04642

PM7_Dipole_Debye 4.38703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 353.62

PM7_COSMO_Volue_cubic_ang 384.98

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 3.1503636440582325

OPENEYE_Name 4-allyloxy-~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]-3-(trifluoromethoxy)benzamide

SMILES c1cc(c(cc1C(=O)NC(C(=O)NO)CO)OC(F)(F)F)OCC=C

Canonical_SMILES C=CCOc1ccc(cc1OC(F)(F)F)C(=O)N[C@@H](C(=O)NO)CO

InChI 1/C14H15F3N2O6/c1-2-5-24-10-4-3-8(6-11(10)25-14(15,16)17)12(21)18-9(7-20)13(22)19-23/h2-4,6,9,20,23H,1,5,7H2,(H,18,21)(H,19,22)/f/h18-19H

InChI_3D 1S/C14H15F3N2O6/c1-2-5-24-10-4-3-8(6-11(10)25-14(15,16)17)12(21)18-9(7-20)13(22)19-23/h2-4,6,9,20,23H,1,5,7H2,(H,18,21)(H,19,22)/t9-/m1/s1

AuxInfo 1/1/N:7,8,1,2,11,3,12,4,13,5,6,9,10,14,23,24,25,15,16,19,17,18,20,21,22/E:(15,16,17)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNOOOOOOFFFHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;;s8;;s10s12;;s9s13;s10;d9;d10;s12;s16;s5s11;s6s14;s14;s14;s14;s1;s2;s3;s7;s7;s8;s11;s11;s12;s12;s13;s15;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.3316,1.4925,0;-3.4641,.995,0;1.7328,-.0038,0;3.9661,.859,0;-2.5995,1.4976,0;2.9636,-.8716,0;3.4648,-.0063,0;.866,4.2604,0;2.5995,.495,0;4.9661,.8576,0;1.7313,-1.0038,0;3.4674,1.7258,0;2.4623,-1.7369,0;5.4674,1.7229,0;-1.735,2.0001,0;0,3.7604,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.7639,1.2412,0;-4.3331,1.9925,0;-3.4626,.495,0;-2.8508,1.9299,0;-2.3483,1.0653,0;3.3962,-1.1222,0;2.5309,-.6209,0;3.8975,-.2569,0;2.6003,.995,0;5.2155,.4242,0;2.7117,-2.1702,0;5.9674,1.7222,0;

Duplicates CHEMBL108104_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108104_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108104_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108104_s0.sdf

Formula	C₁₄H₁₅F₃N₂O₆
MW	364.28
InChIKey	QTKANMUTLPOLTQ-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	1.5279
PSA	117.12
MR	76.2602
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.87358
PM7_Total_Energy_ev	-5461.71061
PM7_Electronic_Energy_ev	-35984.04642
PM7_Dipole_Debye	4.38703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	353.62
PM7_COSMO_Volue_cubic_ang	384.98
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	3.1503636440582325
OPENEYE_Name	4-allyloxy-~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]-3-(trifluoromethoxy)benzamide
SMILES	c1cc(c(cc1C(=O)NC(C(=O)NO)CO)OC(F)(F)F)OCC=C
Canonical_SMILES	C=CCOc1ccc(cc1OC(F)(F)F)C(=O)N[C@@H](C(=O)NO)CO
InChI	1/C14H15F3N2O6/c1-2-5-24-10-4-3-8(6-11(10)25-14(15,16)17)12(21)18-9(7-20)13(22)19-23/h2-4,6,9,20,23H,1,5,7H2,(H,18,21)(H,19,22)/f/h18-19H
InChI_3D	1S/C14H15F3N2O6/c1-2-5-24-10-4-3-8(6-11(10)25-14(15,16)17)12(21)18-9(7-20)13(22)19-23/h2-4,6,9,20,23H,1,5,7H2,(H,18,21)(H,19,22)/t9-/m1/s1
AuxInfo	1/1/N:7,8,1,2,11,3,12,4,13,5,6,9,10,14,23,24,25,15,16,19,17,18,20,21,22/E:(15,16,17)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNOOOOOOFFFHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;;s8;;s10s12;;s9s13;s10;d9;d10;s12;s16;s5s11;s6s14;s14;s14;s14;s1;s2;s3;s7;s7;s8;s11;s11;s12;s12;s13;s15;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.3316,1.4925,0;-3.4641,.995,0;1.7328,-.0038,0;3.9661,.859,0;-2.5995,1.4976,0;2.9636,-.8716,0;3.4648,-.0063,0;.866,4.2604,0;2.5995,.495,0;4.9661,.8576,0;1.7313,-1.0038,0;3.4674,1.7258,0;2.4623,-1.7369,0;5.4674,1.7229,0;-1.735,2.0001,0;0,3.7604,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.7639,1.2412,0;-4.3331,1.9925,0;-3.4626,.495,0;-2.8508,1.9299,0;-2.3483,1.0653,0;3.3962,-1.1222,0;2.5309,-.6209,0;3.8975,-.2569,0;2.6003,.995,0;5.2155,.4242,0;2.7117,-2.1702,0;5.9674,1.7222,0;
Duplicates	CHEMBL108104_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108104_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108104_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108104_s0.sdf