CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02289_p7 (2555)

Formula C₃H₄NO₄

MW 118.07

InChIKey JINBYESILADKFW-BUIMUDHHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.08

logP -2.2339

PSA 102.24

MR 24.0437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.59085

PM7_Total_Energy_ev -1791.55756

PM7_Electronic_Energy_ev -6733.73852

PM7_Dipole_Debye 9.77273

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.503

PM7_LUMO_Energy_ev 4.751

PM7_COSMO_Area_square_ang 131.7

PM7_COSMO_Volue_cubic_ang 121.31

PM7_Electron_Affinity_ev -4.751

PM7_Ionization_Energy_ev 5.503

PM7_Energy_Gap_ev 10.254

PM7_Global_Hardness_ev 5.127

PM7_Global_Softness_ev 0.19504583577140627

PM7_Chemical_Potential_ev -0.376

PM7_Electronigativity_ev 0.376

PM7_Back_Donation_Energy_ev -1.28175

PM7_Electrophilicity_ev 0.013787400039009167

OPENEYE_Name 2-azaniumylpropanedioate

SMILES C(=O)(C(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES [NH3+]C(C(=O)O)C(=O)O

InChI 1/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1/fC3H4NO4/h4H/q-1

InChI_3D 1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p+1

AuxInfo 1/1/N:3,1,2,4,5,7,6,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:12nCCCN+OOO-O-HHHH/rB:;s1s2;s3;d1;d2;s1;s2;s3;s4;s4;s4;/rC:;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates DB02289_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p7.sdf

Formula	C₃H₄NO₄
MW	118.07
InChIKey	JINBYESILADKFW-BUIMUDHHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.08
logP	-2.2339
PSA	102.24
MR	24.0437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.59085
PM7_Total_Energy_ev	-1791.55756
PM7_Electronic_Energy_ev	-6733.73852
PM7_Dipole_Debye	9.77273
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.503
PM7_LUMO_Energy_ev	4.751
PM7_COSMO_Area_square_ang	131.7
PM7_COSMO_Volue_cubic_ang	121.31
PM7_Electron_Affinity_ev	-4.751
PM7_Ionization_Energy_ev	5.503
PM7_Energy_Gap_ev	10.254
PM7_Global_Hardness_ev	5.127
PM7_Global_Softness_ev	0.19504583577140627
PM7_Chemical_Potential_ev	-0.376
PM7_Electronigativity_ev	0.376
PM7_Back_Donation_Energy_ev	-1.28175
PM7_Electrophilicity_ev	0.013787400039009167
OPENEYE_Name	2-azaniumylpropanedioate
SMILES	C(=O)(C(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	[NH3+]C(C(=O)O)C(=O)O
InChI	1/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1/fC3H4NO4/h4H/q-1
InChI_3D	1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p+1
AuxInfo	1/1/N:3,1,2,4,5,7,6,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:12nCCCN+OOO-O-HHHH/rB:;s1s2;s3;d1;d2;s1;s2;s3;s4;s4;s4;/rC:;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-2,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-.933,-.616,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	DB02289_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p7.sdf