CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00128_p0 (25)

Formula C₄H₇NO₄

MW 133.1

InChIKey CKLJMWTZIZZHCS-HJYFZBQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -7.07

logP -0.4267

PSA 100.62

MR 27.593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.98226

PM7_Total_Energy_ev -1953.99247

PM7_Electronic_Energy_ev -8242.80209

PM7_Dipole_Debye 1.84894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.689

PM7_LUMO_Energy_ev 0.152

PM7_COSMO_Area_square_ang 152.87

PM7_COSMO_Volue_cubic_ang 148.19

PM7_Electron_Affinity_ev -0.152

PM7_Ionization_Energy_ev 10.689

PM7_Energy_Gap_ev 10.841

PM7_Global_Hardness_ev 5.4205

PM7_Global_Softness_ev 0.18448482612305137

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.355125

PM7_Electrophilicity_ev 2.5603811687113733

OPENEYE_Name (2~{S})-2-aminobutanedioic acid

SMILES C(=O)(CC(C(=O)O)N)O

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)N

InChI 1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/f/h6,8H

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

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9/E:(6,7)(8,9)/F:3,4,1,2,5,8,6,9,7/rA:16cCCCCNOOOOHHHHHHH/rB:;s1;s2s3;s4;d1;d2;s1;s2;s3;s3;s4;s5;s5;s8;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;-.5,.866,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;-.25,1.299,0;-2.299,.0179,0;

Duplicates DB00128_p0;DB02655_p0;DB15993_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p0.sdf

Formula	C₄H₇NO₄
MW	133.1
InChIKey	CKLJMWTZIZZHCS-HJYFZBQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-7.07
logP	-0.4267
PSA	100.62
MR	27.593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.98226
PM7_Total_Energy_ev	-1953.99247
PM7_Electronic_Energy_ev	-8242.80209
PM7_Dipole_Debye	1.84894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.689
PM7_LUMO_Energy_ev	0.152
PM7_COSMO_Area_square_ang	152.87
PM7_COSMO_Volue_cubic_ang	148.19
PM7_Electron_Affinity_ev	-0.152
PM7_Ionization_Energy_ev	10.689
PM7_Energy_Gap_ev	10.841
PM7_Global_Hardness_ev	5.4205
PM7_Global_Softness_ev	0.18448482612305137
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.355125
PM7_Electrophilicity_ev	2.5603811687113733
OPENEYE_Name	(2~{S})-2-aminobutanedioic acid
SMILES	C(=O)(CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)N
InChI	1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9/E:(6,7)(8,9)/F:3,4,1,2,5,8,6,9,7/rA:16cCCCCNOOOOHHHHHHH/rB:;s1;s2s3;s4;d1;d2;s1;s2;s3;s3;s4;s5;s5;s8;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.7321,-1.7321,0;-.5,.866,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2,-2.5981,0;-1.25,-3.0311,0;-.25,1.299,0;-2.299,.0179,0;
Duplicates	DB00128_p0;DB02655_p0;DB15993_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00128_p0.sdf