CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02289_p0 (2554)

Formula C₃H₅NO₄

MW 119.08

InChIKey JINBYESILADKFW-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 -6.82

logP -0.8168

PSA 100.62

MR 22.786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.45924

PM7_Total_Energy_ev -1803.74595

PM7_Electronic_Energy_ev -6910.59578

PM7_Dipole_Debye 1.84901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.751

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 136.42

PM7_COSMO_Volue_cubic_ang 126.78

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 10.751

PM7_Energy_Gap_ev 10.611

PM7_Global_Hardness_ev 5.3055

PM7_Global_Softness_ev 0.18848364904344547

PM7_Chemical_Potential_ev -5.4455

PM7_Electronigativity_ev 5.4455

PM7_Back_Donation_Energy_ev -1.326375

PM7_Electrophilicity_ev 2.7945971397606257

OPENEYE_Name 2-aminopropanedioic acid

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

Canonical_SMILES NC(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)/f/h5,7H

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

AuxInfo 1/1/N:3,1,2,4,5,7,6,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:3,1,2,4,7,5,8,6/E:(2,3)(5,7)(6,8)/rA:13nCCCNOOOOHHHHH/rB:;s1s2;s3;d1;d2;s1;s2;s3;s4;s4;s7;s8;/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;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-.75,-3.0311,0;

Duplicates DB02289_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p0.sdf

Formula	C₃H₅NO₄
MW	119.08
InChIKey	JINBYESILADKFW-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	-6.82
logP	-0.8168
PSA	100.62
MR	22.786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.45924
PM7_Total_Energy_ev	-1803.74595
PM7_Electronic_Energy_ev	-6910.59578
PM7_Dipole_Debye	1.84901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.751
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	136.42
PM7_COSMO_Volue_cubic_ang	126.78
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	10.751
PM7_Energy_Gap_ev	10.611
PM7_Global_Hardness_ev	5.3055
PM7_Global_Softness_ev	0.18848364904344547
PM7_Chemical_Potential_ev	-5.4455
PM7_Electronigativity_ev	5.4455
PM7_Back_Donation_Energy_ev	-1.326375
PM7_Electrophilicity_ev	2.7945971397606257
OPENEYE_Name	2-aminopropanedioic acid
SMILES	C(=O)(C(C(=O)O)N)O
Canonical_SMILES	NC(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)/f/h5,7H
InChI_3D	1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,1,2,4,5,7,6,8/E:(2,3)(5,6,7,8)/gE:(1,2)/F:3,1,2,4,7,5,8,6/E:(2,3)(5,7)(6,8)/rA:13nCCCNOOOOHHHHH/rB:;s1s2;s3;d1;d2;s1;s2;s3;s4;s4;s7;s8;/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;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-.75,-3.0311,0;
Duplicates	DB02289_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02289_p0.sdf