CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01055_p7 (1230)

Formula C₈H₉N₂O₄

MW 197.17

InChIKey WZNJWVWKTVETCG-QMCSWHGXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.92

logP -1.751

PSA 107.17

MR 49.3379

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.23165

PM7_Total_Energy_ev -2658.27965

PM7_Electronic_Energy_ev -14147.83687

PM7_Dipole_Debye 5.8193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.035

PM7_LUMO_Energy_ev 3.192

PM7_COSMO_Area_square_ang 209.13

PM7_COSMO_Volue_cubic_ang 221.5

PM7_Electron_Affinity_ev -3.192

PM7_Ionization_Energy_ev 4.035

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -0.4215

PM7_Electronigativity_ev 0.4215

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 0.024583125778331258

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3-oxido-4-oxo-1-pyridyl)propanoate

SMILES c1cn(cc(c1=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cn1ccc(=O)c(c1)O)[NH3+]

InChI 1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/fC8H9N2O4/h12h,9H/q-1

InChI_3D 1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p+1/t5-/m0/s1

AuxInfo 1/1/N:1,2,7,3,8,5,4,6,10,9,11,13,12,14/E:(13,14)/F:m/E:m/rA:23cCCCCCCCCNN+OOO-O-HHHHHHHHH/rB:d1;;d3;s1s4;;;s6s7;s2s3s7;s8;d5;d6;s4;s6;s1;s2;s3;s7;s7;s8;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;-1,4.0104,0;0,3.0104,0;-1,3.0104,0;0,2.0104,0;-2,3.0104,0;0,-1,0;-.134,4.5104,0;1.7328,-.0038,0;-1.866,4.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;0,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;

Duplicates DB01055_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p7.sdf

Formula	C₈H₉N₂O₄
MW	197.17
InChIKey	WZNJWVWKTVETCG-QMCSWHGXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.92
logP	-1.751
PSA	107.17
MR	49.3379
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.23165
PM7_Total_Energy_ev	-2658.27965
PM7_Electronic_Energy_ev	-14147.83687
PM7_Dipole_Debye	5.8193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.035
PM7_LUMO_Energy_ev	3.192
PM7_COSMO_Area_square_ang	209.13
PM7_COSMO_Volue_cubic_ang	221.5
PM7_Electron_Affinity_ev	-3.192
PM7_Ionization_Energy_ev	4.035
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-0.4215
PM7_Electronigativity_ev	0.4215
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	0.024583125778331258
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-oxido-4-oxo-1-pyridyl)propanoate
SMILES	c1cn(cc(c1=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cn1ccc(=O)c(c1)O)[NH3+]
InChI	1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/fC8H9N2O4/h12h,9H/q-1
InChI_3D	1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,7,3,8,5,4,6,10,9,11,13,12,14/E:(13,14)/F:m/E:m/rA:23cCCCCCCCCNN+OOO-O-HHHHHHHHH/rB:d1;;d3;s1s4;;;s6s7;s2s3s7;s8;d5;d6;s4;s6;s1;s2;s3;s7;s7;s8;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;-1,4.0104,0;0,3.0104,0;-1,3.0104,0;0,2.0104,0;-2,3.0104,0;0,-1,0;-.134,4.5104,0;1.7328,-.0038,0;-1.866,4.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;0,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;
Duplicates	DB01055_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01055_p7.sdf