CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193207 (2535684)

Formula C₁₁H₁₄N₂O₄

MW 238.24

InChIKey ULXIIBXGTRZOLR-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.7026

PSA 91.51

MR 60.4339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.44786

PM7_Total_Energy_ev -3094.13697

PM7_Electronic_Energy_ev -18899.09998

PM7_Dipole_Debye 2.90307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 262.76

PM7_COSMO_Volue_cubic_ang 286.8

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.908057352441373

OPENEYE_Name butanoyloxymethyl 6-aminopyridine-3-carboxylate

SMILES c1cc(ncc1C(=O)OCOC(=O)CCC)N

Canonical_SMILES CCCC(=O)OCOC(=O)c1ccc(nc1)N

InChI 1/C11H14N2O4/c1-2-3-10(14)16-7-17-11(15)8-4-5-9(12)13-6-8/h4-6H,2-3,7H2,1H3,(H2,12,13)/f/h12H2

InChI_3D 1S/C11H14N2O4/c1-2-3-10(14)16-7-17-11(15)8-4-5-9(12)13-6-8/h4-6H,2-3,7H2,1H3,(H2,12,13)

AuxInfo 1/1/N:8,10,9,1,2,3,11,4,5,7,6,13,12,15,14,17,16/F:m/rA:31nCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;s7;s8s9;;s3d5;s5;d6;d7;s6s11;s7s11;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;5.1969,-.0088,0;7.7928,-1.5125,0;6.0622,-.51,0;6.9275,-1.0113,0;3.4648,-.0063,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;5.1983,.9912,0;2.5995,.495,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;6.3128,-.0774,0;5.8116,-.9427,0;6.6769,-1.4439,0;7.1781,-.5786,0;3.7155,.4264,0;3.2142,-.4389,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates CHEMBL5193207

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193207.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193207.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193207.sdf

Formula	C₁₁H₁₄N₂O₄
MW	238.24
InChIKey	ULXIIBXGTRZOLR-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.7026
PSA	91.51
MR	60.4339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.44786
PM7_Total_Energy_ev	-3094.13697
PM7_Electronic_Energy_ev	-18899.09998
PM7_Dipole_Debye	2.90307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	262.76
PM7_COSMO_Volue_cubic_ang	286.8
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.908057352441373
OPENEYE_Name	butanoyloxymethyl 6-aminopyridine-3-carboxylate
SMILES	c1cc(ncc1C(=O)OCOC(=O)CCC)N
Canonical_SMILES	CCCC(=O)OCOC(=O)c1ccc(nc1)N
InChI	1/C11H14N2O4/c1-2-3-10(14)16-7-17-11(15)8-4-5-9(12)13-6-8/h4-6H,2-3,7H2,1H3,(H2,12,13)/f/h12H2
InChI_3D	1S/C11H14N2O4/c1-2-3-10(14)16-7-17-11(15)8-4-5-9(12)13-6-8/h4-6H,2-3,7H2,1H3,(H2,12,13)
AuxInfo	1/1/N:8,10,9,1,2,3,11,4,5,7,6,13,12,15,14,17,16/F:m/rA:31nCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;;;s7;s8s9;;s3d5;s5;d6;d7;s6s11;s7s11;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;5.1969,-.0088,0;7.7928,-1.5125,0;6.0622,-.51,0;6.9275,-1.0113,0;3.4648,-.0063,0;0,2.0104,0;-1.735,2.0001,0;1.7313,-1.0038,0;5.1983,.9912,0;2.5995,.495,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;6.3128,-.0774,0;5.8116,-.9427,0;6.6769,-1.4439,0;7.1781,-.5786,0;3.7155,.4264,0;3.2142,-.4389,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5193207
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193207.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193207.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193207.sdf