CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190644 (104575)

Formula C₁₇H₁₂F₅NO₄

MW 389.29

InChIKey YPDFNSDXCKZDAC-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.6493

PSA 64.63

MR 82.6442

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.95448

PM7_Total_Energy_ev -5944.47439

PM7_Electronic_Energy_ev -36153.75046

PM7_Dipole_Debye 1.9488

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -1.491

PM7_COSMO_Area_square_ang 372.37

PM7_COSMO_Volue_cubic_ang 396.89

PM7_Electron_Affinity_ev 1.491

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -5.5295

PM7_Electronigativity_ev 5.5295

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 3.7854859787049646

OPENEYE_Name ethyl 4-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]benzoate

SMILES c1cc(ccc1C(=O)OCC)NC(=O)COc2c(c(c(c(c2F)F)F)F)F

Canonical_SMILES CCOC(=O)c1ccc(cc1)NC(=O)COc1c(F)c(F)c(c(c1F)F)F

InChI 1/C17H12F5NO4/c1-2-26-17(25)8-3-5-9(6-4-8)23-10(24)7-27-16-14(21)12(19)11(18)13(20)15(16)22/h3-6H,2,7H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H12F5NO4/c1-2-26-17(25)8-3-5-9(6-4-8)23-10(24)7-27-16-14(21)12(19)11(18)13(20)15(16)22/h3-6H,2,7H2,1H3,(H,23,24)

AuxInfo 1/1/N:15,17,1,2,3,4,16,5,6,14,12,10,11,8,9,7,13,27,25,26,23,24,18,20,19,22,21/E:(3,4)(5,6)(12,13)(14,15)(19,20)(21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOFFFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;d9;d10s11;s5;;;s14;s15;s6s14;d13;d14;s7s16;s13s17;s8;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,6.0104,0;-.0029,7.0104,0;.8646,5.5079,0;.8676,7.513,0;1.7351,6.0105,0;1.7411,7.0156,0;0,-1,0;-.866,3.5104,0;.866,-3.5,0;-.866,4.5104,0;.866,-2.5,0;0,3.0104,0;-.866,-1.5,0;-1.7321,3.0104,0;-.866,5.5104,0;.866,-1.5,0;-.8697,7.5092,0;.8631,4.5079,0;.8647,8.513,0;2.5997,5.5079,0;2.6071,7.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;-1.366,4.5104,0;-.366,4.5104,0;.366,-2.5,0;1.366,-2.5,0;.433,3.2604,0;

Duplicates ChEBI190644

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190644.sdf

Formula	C₁₇H₁₂F₅NO₄
MW	389.29
InChIKey	YPDFNSDXCKZDAC-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.6493
PSA	64.63
MR	82.6442
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.95448
PM7_Total_Energy_ev	-5944.47439
PM7_Electronic_Energy_ev	-36153.75046
PM7_Dipole_Debye	1.9488
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-1.491
PM7_COSMO_Area_square_ang	372.37
PM7_COSMO_Volue_cubic_ang	396.89
PM7_Electron_Affinity_ev	1.491
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-5.5295
PM7_Electronigativity_ev	5.5295
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	3.7854859787049646
OPENEYE_Name	ethyl 4-[[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]benzoate
SMILES	c1cc(ccc1C(=O)OCC)NC(=O)COc2c(c(c(c(c2F)F)F)F)F
Canonical_SMILES	CCOC(=O)c1ccc(cc1)NC(=O)COc1c(F)c(F)c(c(c1F)F)F
InChI	1/C17H12F5NO4/c1-2-26-17(25)8-3-5-9(6-4-8)23-10(24)7-27-16-14(21)12(19)11(18)13(20)15(16)22/h3-6H,2,7H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H12F5NO4/c1-2-26-17(25)8-3-5-9(6-4-8)23-10(24)7-27-16-14(21)12(19)11(18)13(20)15(16)22/h3-6H,2,7H2,1H3,(H,23,24)
AuxInfo	1/1/N:15,17,1,2,3,4,16,5,6,14,12,10,11,8,9,7,13,27,25,26,23,24,18,20,19,22,21/E:(3,4)(5,6)(12,13)(14,15)(19,20)(21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNOOOOFFFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;d9;d10s11;s5;;;s14;s15;s6s14;d13;d14;s7s16;s13s17;s8;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,6.0104,0;-.0029,7.0104,0;.8646,5.5079,0;.8676,7.513,0;1.7351,6.0105,0;1.7411,7.0156,0;0,-1,0;-.866,3.5104,0;.866,-3.5,0;-.866,4.5104,0;.866,-2.5,0;0,3.0104,0;-.866,-1.5,0;-1.7321,3.0104,0;-.866,5.5104,0;.866,-1.5,0;-.8697,7.5092,0;.8631,4.5079,0;.8647,8.513,0;2.5997,5.5079,0;2.6071,7.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;-1.366,4.5104,0;-.366,4.5104,0;.366,-2.5,0;1.366,-2.5,0;.433,3.2604,0;
Duplicates	ChEBI190644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190644.sdf