CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107025_s0 (7458)

Formula C₁₅H₁₉F₃N₂O₆

MW 380.32

InChIKey JMJREAKXLBVPAR-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 3

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 2.79

logP 1.9242

PSA 117.12

MR 81.7002

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.24968

PM7_Total_Energy_ev -5639.5544

PM7_Electronic_Energy_ev -39591.65228

PM7_Dipole_Debye 3.98156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 368.5

PM7_COSMO_Volue_cubic_ang 416.54

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -5.473

PM7_Electronigativity_ev 5.473

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 3.3587944606413993

OPENEYE_Name ~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]-4-methoxy-3-propyl-5-(trifluoromethoxy)benzamide

SMILES c1c(cc(c(c1CCC)OC)OC(F)(F)F)C(=O)NC(C(=O)NO)CO

Canonical_SMILES CCCc1cc(cc(c1OC)OC(F)(F)F)C(=O)N[C@@H](C(=O)NO)CO

InChI 1/C15H19F3N2O6/c1-3-4-8-5-9(13(22)19-10(7-21)14(23)20-24)6-11(12(8)25-2)26-15(16,17)18/h5-6,10,21,24H,3-4,7H2,1-2H3,(H,19,22)(H,20,23)/f/h19-20H

InChI_3D 1S/C15H19F3N2O6/c1-3-4-8-5-9(13(22)19-10(7-21)14(23)20-24)6-11(12(8)25-2)26-15(16,17)18/h5-6,10,21,24H,3-4,7H2,1-2H3,(H,19,22)(H,20,23)/t10-/m1/s1

AuxInfo 1/1/N:9,10,12,11,1,2,13,4,3,14,5,6,7,8,15,24,25,26,16,17,20,18,19,21,22,23/E:(16,17,18)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNOOOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;s4;s9s11;;s8s13;;s7s14;s8;d7;d8;s13;s17;s6s10;s5s15;s15;s15;s15;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.866,-2.5,0;-3.47,2.995,0;-.866,3.5104,0;-1.735,2.0001,0;-2.6025,2.4976,0;-.134,-2.5,0;.866,-2.5,0;3.2502,1.8707,0;.866,-1.5,0;2.366,-3.366,0;-.866,-1.5,0;2.366,-1.634,0;-1.134,-2.5,0;3.366,-3.366,0;0,3.0104,0;2.3856,2.3732,0;2.7476,1.0061,0;3.7527,2.7352,0;4.1147,1.3681,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-.134,-3,0;-.134,-2,0;.866,-3,0;1.299,-1.25,0;2.116,-3.799,0;-1.384,-2.933,0;3.616,-3.799,0;

Duplicates CHEMBL107025_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107025_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107025_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107025_s0.sdf

Formula	C₁₅H₁₉F₃N₂O₆
MW	380.32
InChIKey	JMJREAKXLBVPAR-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	3
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	2.79
logP	1.9242
PSA	117.12
MR	81.7002
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.24968
PM7_Total_Energy_ev	-5639.5544
PM7_Electronic_Energy_ev	-39591.65228
PM7_Dipole_Debye	3.98156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	368.5
PM7_COSMO_Volue_cubic_ang	416.54
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-5.473
PM7_Electronigativity_ev	5.473
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	3.3587944606413993
OPENEYE_Name	~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]-4-methoxy-3-propyl-5-(trifluoromethoxy)benzamide
SMILES	c1c(cc(c(c1CCC)OC)OC(F)(F)F)C(=O)NC(C(=O)NO)CO
Canonical_SMILES	CCCc1cc(cc(c1OC)OC(F)(F)F)C(=O)N[C@@H](C(=O)NO)CO
InChI	1/C15H19F3N2O6/c1-3-4-8-5-9(13(22)19-10(7-21)14(23)20-24)6-11(12(8)25-2)26-15(16,17)18/h5-6,10,21,24H,3-4,7H2,1-2H3,(H,19,22)(H,20,23)/f/h19-20H
InChI_3D	1S/C15H19F3N2O6/c1-3-4-8-5-9(13(22)19-10(7-21)14(23)20-24)6-11(12(8)25-2)26-15(16,17)18/h5-6,10,21,24H,3-4,7H2,1-2H3,(H,19,22)(H,20,23)/t10-/m1/s1
AuxInfo	1/1/N:9,10,12,11,1,2,13,4,3,14,5,6,7,8,15,24,25,26,16,17,20,18,19,21,22,23/E:(16,17,18)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNOOOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;;s4;s9s11;;s8s13;;s7s14;s8;d7;d8;s13;s17;s6s10;s5s15;s15;s15;s15;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.866,-2.5,0;-3.47,2.995,0;-.866,3.5104,0;-1.735,2.0001,0;-2.6025,2.4976,0;-.134,-2.5,0;.866,-2.5,0;3.2502,1.8707,0;.866,-1.5,0;2.366,-3.366,0;-.866,-1.5,0;2.366,-1.634,0;-1.134,-2.5,0;3.366,-3.366,0;0,3.0104,0;2.3856,2.3732,0;2.7476,1.0061,0;3.7527,2.7352,0;4.1147,1.3681,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-.134,-3,0;-.134,-2,0;.866,-3,0;1.299,-1.25,0;2.116,-3.799,0;-1.384,-2.933,0;3.616,-3.799,0;
Duplicates	CHEMBL107025_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107025_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107025_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107025_s0.sdf