CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02546 (2824)

Formula C₁₄H₂₀N₂O₃

MW 264.32

InChIKey WAEXFXRVDQXREF-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.935

PSA 78.43

MR 73.3279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.13202

PM7_Total_Energy_ev -3247.53611

PM7_Electronic_Energy_ev -20132.37137

PM7_Dipole_Debye 3.86446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.042

PM7_COSMO_Area_square_ang 322.89

PM7_COSMO_Volue_cubic_ang 334.64

PM7_Electron_Affinity_ev 0.042

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 2.2871964365256123

OPENEYE_Name 8-(hydroxyamino)-8-oxo-~{N}-phenyl-octanamide

SMILES c1ccc(cc1)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1

InChI 1/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)

AuxInfo 1/1/N:13,14,1,2,3,11,12,4,5,9,10,6,7,8,15,16,17,18,19/E:(4,5)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10;s11;s12s13;s6s7;s8;d7;d8;s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,10.5104,0;-.866,4.5104,0;-.866,9.5104,0;-.866,5.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,11.0104,0;-1.7321,3.0104,0;0,11.0104,0;-1.7321,12.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,7.5104,0;-1.366,7.5104,0;.433,3.2604,0;-2.1651,10.7604,0;-2.1651,12.2604,0;

Duplicates DB02546

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02546.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02546.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02546.sdf

Formula	C₁₄H₂₀N₂O₃
MW	264.32
InChIKey	WAEXFXRVDQXREF-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.935
PSA	78.43
MR	73.3279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.13202
PM7_Total_Energy_ev	-3247.53611
PM7_Electronic_Energy_ev	-20132.37137
PM7_Dipole_Debye	3.86446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.042
PM7_COSMO_Area_square_ang	322.89
PM7_COSMO_Volue_cubic_ang	334.64
PM7_Electron_Affinity_ev	0.042
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	2.2871964365256123
OPENEYE_Name	8-(hydroxyamino)-8-oxo-~{N}-phenyl-octanamide
SMILES	c1ccc(cc1)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccccc1
InChI	1/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
AuxInfo	1/1/N:13,14,1,2,3,11,12,4,5,9,10,6,7,8,15,16,17,18,19/E:(4,5)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10;s11;s12s13;s6s7;s8;d7;d8;s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.866,10.5104,0;-.866,4.5104,0;-.866,9.5104,0;-.866,5.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,11.0104,0;-1.7321,3.0104,0;0,11.0104,0;-1.7321,12.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,7.5104,0;-1.366,7.5104,0;.433,3.2604,0;-2.1651,10.7604,0;-2.1651,12.2604,0;
Duplicates	DB02546
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02546.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02546.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02546.sdf