CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05409_t0 (5421)

Formula C₁₂H₁₄N₂O₆

MW 282.25

InChIKey XTMOQAKCOFLCRZ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 2.0265

PSA 114.29

MR 69.4772

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.45263

PM7_Total_Energy_ev -3803.71628

PM7_Electronic_Energy_ev -22377.74683

PM7_Dipole_Debye 4.56491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 311.38

PM7_COSMO_Volue_cubic_ang 318.49

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.100075427297498

OPENEYE_Name (4-acetamidophenyl) 4-nitrooxybutanoate

SMILES c1cc(ccc1NC(=O)C)OC(=O)CCCO[N+](=O)[O-]

Canonical_SMILES CC(=O)Nc1ccc(cc1)OC(=O)CCCO[N](=O)O

InChI 1/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)/f/h13H

InChI_3D 1S/C12H15N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)(H,17,18)

AuxInfo 1/1/N:9,11,10,1,2,3,4,12,7,5,6,8,13,14,16,17,15,18,20,19/E:(4,5)(6,7)(17,18)/F:m/E:m/CRV:14.5/rA:34nCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s10;s11;s5s7;;s14;d7;d8;d14;s6s8;s12s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-.866,3.5104,0;-1.7321,-1.75,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;0,-1.75,0;-1.7321,8.0104,0;-1.7321,9.0104,0;-.866,-3.25,0;-1.7321,3.0104,0;-2.5981,7.5104,0;0,3.0104,0;-.866,7.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.433,-2,0;

Duplicates DB05409_t0;DB05409_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05409_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05409_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05409_t0.sdf

Formula	C₁₂H₁₄N₂O₆
MW	282.25
InChIKey	XTMOQAKCOFLCRZ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	2.0265
PSA	114.29
MR	69.4772
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.45263
PM7_Total_Energy_ev	-3803.71628
PM7_Electronic_Energy_ev	-22377.74683
PM7_Dipole_Debye	4.56491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	311.38
PM7_COSMO_Volue_cubic_ang	318.49
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.100075427297498
OPENEYE_Name	(4-acetamidophenyl) 4-nitrooxybutanoate
SMILES	c1cc(ccc1NC(=O)C)OC(=O)CCCO[N+](=O)[O-]
Canonical_SMILES	CC(=O)Nc1ccc(cc1)OC(=O)CCCO[N](=O)O
InChI	1/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)/f/h13H
InChI_3D	1S/C12H15N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)(H,17,18)
AuxInfo	1/1/N:9,11,10,1,2,3,4,12,7,5,6,8,13,14,16,17,15,18,20,19/E:(4,5)(6,7)(17,18)/F:m/E:m/CRV:14.5/rA:34nCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s10;s11;s5s7;;s14;d7;d8;d14;s6s8;s12s14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-.866,3.5104,0;-1.7321,-1.75,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;0,-1.75,0;-1.7321,8.0104,0;-1.7321,9.0104,0;-.866,-3.25,0;-1.7321,3.0104,0;-2.5981,7.5104,0;0,3.0104,0;-.866,7.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.433,-2,0;
Duplicates	DB05409_t0;DB05409_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05409_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05409_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05409_t0.sdf