CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09377_m1 (8981)

Formula C₁₂H₁₇N₂O₃

MW 237.28

InChIKey LXSGKLVTNIHLNQ-IYDPDCQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.4344

PSA 59.28

MR 63.1617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.41066

PM7_Total_Energy_ev -2955.59803

PM7_Electronic_Energy_ev -20040.55214

PM7_Dipole_Debye 7.39799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.047

PM7_LUMO_Energy_ev -5.197

PM7_COSMO_Area_square_ang 249.94

PM7_COSMO_Volue_cubic_ang 298.55

PM7_Electron_Affinity_ev 5.197

PM7_Ionization_Energy_ev 13.047

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -9.122

PM7_Electronigativity_ev 9.122

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 10.600112611464969

OPENEYE_Name 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate

SMILES c1cc[n+](cc1)CC(=O)NCCOC(=O)CC

Canonical_SMILES CCC(=O)OCCNC(=O)C[n+]1ccccc1

InChI 1/C12H16N2O3/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-10H2,1H3/p+1/fC12H17N2O3/h13H/q+1

InChI_3D 1S/C12H16N2O3/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-10H2,1H3/p+1

AuxInfo 1/5/N:8,10,1,2,3,11,4,5,12,9,6,7,14,13,15,16,17/E:(4,5)(7,8)/F:m/E:m/CRV:14+1,15-1/rA:34nCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6;s7s8;;s11;d4s5s9;s6s11;d6;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.7321,8.0104,0;-1.7321,10.0104,0;0,3.0104,0;-1.7321,9.0104,0;-.866,5.5104,0;-.866,6.5104,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;-2.5981,7.5104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,10.0104,0;-1.2321,10.0104,0;-1.7321,10.5104,0;.5,3.0104,0;-.5,3.0104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.299,4.2604,0;

Duplicates DB09377_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09377_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09377_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09377_m1.sdf

Formula	C₁₂H₁₇N₂O₃
MW	237.28
InChIKey	LXSGKLVTNIHLNQ-IYDPDCQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.4344
PSA	59.28
MR	63.1617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.41066
PM7_Total_Energy_ev	-2955.59803
PM7_Electronic_Energy_ev	-20040.55214
PM7_Dipole_Debye	7.39799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.047
PM7_LUMO_Energy_ev	-5.197
PM7_COSMO_Area_square_ang	249.94
PM7_COSMO_Volue_cubic_ang	298.55
PM7_Electron_Affinity_ev	5.197
PM7_Ionization_Energy_ev	13.047
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-9.122
PM7_Electronigativity_ev	9.122
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	10.600112611464969
OPENEYE_Name	2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate
SMILES	c1cc[n+](cc1)CC(=O)NCCOC(=O)CC
Canonical_SMILES	CCC(=O)OCCNC(=O)C[n+]1ccccc1
InChI	1/C12H16N2O3/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-10H2,1H3/p+1/fC12H17N2O3/h13H/q+1
InChI_3D	1S/C12H16N2O3/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-10H2,1H3/p+1
AuxInfo	1/5/N:8,10,1,2,3,11,4,5,12,9,6,7,14,13,15,16,17/E:(4,5)(7,8)/F:m/E:m/CRV:14+1,15-1/rA:34nCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6;s7s8;;s11;d4s5s9;s6s11;d6;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-1.7321,8.0104,0;-1.7321,10.0104,0;0,3.0104,0;-1.7321,9.0104,0;-.866,5.5104,0;-.866,6.5104,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;-2.5981,7.5104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,10.0104,0;-1.2321,10.0104,0;-1.7321,10.5104,0;.5,3.0104,0;-.5,3.0104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.299,4.2604,0;
Duplicates	DB09377_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09377_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09377_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09377_m1.sdf