CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12847 (10613)

Formula C₁₃H₁₉N₃O₃

MW 265.31

InChIKey PTJGLFIIZFVFJV-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.33

PSA 91.32

MR 71.1229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.92868

PM7_Total_Energy_ev -3297.20521

PM7_Electronic_Energy_ev -20212.77276

PM7_Dipole_Debye 5.28742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 319.05

PM7_COSMO_Volue_cubic_ang 329.98

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 2.718401903695409

OPENEYE_Name 8-(hydroxyamino)-8-oxo-~{N}-(3-pyridyl)octanamide

SMILES c1cc(cnc1)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1cccnc1

InChI 1/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)

AuxInfo 1/1/N:12,13,10,11,1,2,8,9,3,4,5,6,7,14,15,16,17,18,19/F:m/rA:38nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s6;s7;s8;s9;s10;s11s12;d3s4;s5s6;s7;d6;d7;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5995,.495,0;8.6566,-3.0138,0;3.4648,-.0063,0;7.7913,-2.5125,0;4.3301,-.5075,0;6.926,-2.0113,0;5.1954,-1.0088,0;6.0607,-1.51,0;0,2.0104,0;1.7328,-.0038,0;9.5234,-2.5151,0;2.601,1.495,0;8.6552,-4.0138,0;10.3887,-3.0163,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;7.5407,-2.9452,0;8.042,-2.0799,0;4.5808,-.0749,0;4.0795,-.9402,0;6.6754,-2.4439,0;7.1767,-1.5786,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.8101,-1.9427,0;6.3114,-1.0774,0;1.7321,-.5038,0;9.5241,-2.0151,0;10.8221,-2.7669,0;

Duplicates DB12847

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12847.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12847.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12847.sdf

Formula	C₁₃H₁₉N₃O₃
MW	265.31
InChIKey	PTJGLFIIZFVFJV-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.33
PSA	91.32
MR	71.1229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.92868
PM7_Total_Energy_ev	-3297.20521
PM7_Electronic_Energy_ev	-20212.77276
PM7_Dipole_Debye	5.28742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	319.05
PM7_COSMO_Volue_cubic_ang	329.98
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	2.718401903695409
OPENEYE_Name	8-(hydroxyamino)-8-oxo-~{N}-(3-pyridyl)octanamide
SMILES	c1cc(cnc1)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1cccnc1
InChI	1/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)
AuxInfo	1/1/N:12,13,10,11,1,2,8,9,3,4,5,6,7,14,15,16,17,18,19/F:m/rA:38nCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s6;s7;s8;s9;s10;s11s12;d3s4;s5s6;s7;d6;d7;s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5995,.495,0;8.6566,-3.0138,0;3.4648,-.0063,0;7.7913,-2.5125,0;4.3301,-.5075,0;6.926,-2.0113,0;5.1954,-1.0088,0;6.0607,-1.51,0;0,2.0104,0;1.7328,-.0038,0;9.5234,-2.5151,0;2.601,1.495,0;8.6552,-4.0138,0;10.3887,-3.0163,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;7.5407,-2.9452,0;8.042,-2.0799,0;4.5808,-.0749,0;4.0795,-.9402,0;6.6754,-2.4439,0;7.1767,-1.5786,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.8101,-1.9427,0;6.3114,-1.0774,0;1.7321,-.5038,0;9.5241,-2.0151,0;10.8221,-2.7669,0;
Duplicates	DB12847
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12847.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12847.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12847.sdf