CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00128_p7 (26)

Formula C₄H₆NO₄

MW 132.1

InChIKey CKLJMWTZIZZHCS-HKNLNAFHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 -5.99

logP -1.8438

PSA 102.24

MR 28.8507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.95887

PM7_Total_Energy_ev -1942.30665

PM7_Electronic_Energy_ev -8002.95071

PM7_Dipole_Debye 5.7333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.65

PM7_LUMO_Energy_ev 4.884

PM7_COSMO_Area_square_ang 148.38

PM7_COSMO_Volue_cubic_ang 141.69

PM7_Electron_Affinity_ev -4.884

PM7_Ionization_Energy_ev 5.65

PM7_Energy_Gap_ev 10.534

PM7_Global_Hardness_ev 5.267

PM7_Global_Softness_ev 0.18986140117714068

PM7_Chemical_Potential_ev -0.383

PM7_Electronigativity_ev 0.383

PM7_Back_Donation_Energy_ev -1.31675

PM7_Electrophilicity_ev 0.013925289538636795

OPENEYE_Name (2~{S})-2-azaniumylbutanedioate

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

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

InChI 1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/fC4H6NO4/h5H/q-1

InChI_3D 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p+1/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:15cCCCCN+OOO-O-HHHHHH/rB:;s1;s2s3;s4;d1;d2;s1;s2;s3;s3;s4;s5;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;

Duplicates DB00128_p7;DB02655_p7;DB13220_m1_p7;DB13359_m1_p7;DB13359_m2_p7;DB15819_m2_p7;DB15819_m5_p7;DB15993_m1_p7;DB15998_m1_s0_p7;DB16006_m1_s0;DB16006_m3_s0;DB16619_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p7.sdf

Formula	C₄H₆NO₄
MW	132.1
InChIKey	CKLJMWTZIZZHCS-HKNLNAFHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	-5.99
logP	-1.8438
PSA	102.24
MR	28.8507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.95887
PM7_Total_Energy_ev	-1942.30665
PM7_Electronic_Energy_ev	-8002.95071
PM7_Dipole_Debye	5.7333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.65
PM7_LUMO_Energy_ev	4.884
PM7_COSMO_Area_square_ang	148.38
PM7_COSMO_Volue_cubic_ang	141.69
PM7_Electron_Affinity_ev	-4.884
PM7_Ionization_Energy_ev	5.65
PM7_Energy_Gap_ev	10.534
PM7_Global_Hardness_ev	5.267
PM7_Global_Softness_ev	0.18986140117714068
PM7_Chemical_Potential_ev	-0.383
PM7_Electronigativity_ev	0.383
PM7_Back_Donation_Energy_ev	-1.31675
PM7_Electrophilicity_ev	0.013925289538636795
OPENEYE_Name	(2~{S})-2-azaniumylbutanedioate
SMILES	C(=O)(CC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)[NH3+]
InChI	1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/fC4H6NO4/h5H/q-1
InChI_3D	1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:15cCCCCN+OOO-O-HHHHHH/rB:;s1;s2s3;s4;d1;d2;s1;s2;s3;s3;s4;s5;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-.5,.866,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;
Duplicates	DB00128_p7;DB02655_p7;DB13220_m1_p7;DB13359_m1_p7;DB13359_m2_p7;DB15819_m2_p7;DB15819_m5_p7;DB15993_m1_p7;DB15998_m1_s0_p7;DB16006_m1_s0;DB16006_m3_s0;DB16619_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p7.sdf