CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02954 (3234)

Formula C₃H₅NO₅

MW 135.08

InChIKey LJSQPIOQKDFEKE-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP -0.5598

PSA 98.07

MR 24.0931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.59785

PM7_Total_Energy_ev -2097.67204

PM7_Electronic_Energy_ev -8435.97933

PM7_Dipole_Debye 1.81762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 147.16

PM7_COSMO_Volue_cubic_ang 138.76

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 9.363

PM7_Global_Hardness_ev 4.6815

PM7_Global_Softness_ev 0.21360674997329915

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -1.170375

PM7_Electrophilicity_ev 2.839847511481363

OPENEYE_Name 2-[carboxy(hydroxy)amino]acetic acid

SMILES C(=O)(CN(C(=O)O)O)O

Canonical_SMILES OC(=O)CN(C(=O)O)O

InChI 1/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,1,2,4,5,7,6,8,9/E:(5,6)(7,8)/F:3,1,2,4,7,5,8,6,9/rA:14nCCCNOOOOOHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s4;s3;s3;s7;s8;s9;/rC:;-2,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.5,.866,0;-2.5,-2.5981,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-3,-2.5981,0;0,-2.5981,0;

Duplicates DB02954

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02954.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02954.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02954.sdf

Formula	C₃H₅NO₅
MW	135.08
InChIKey	LJSQPIOQKDFEKE-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	-0.5598
PSA	98.07
MR	24.0931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.59785
PM7_Total_Energy_ev	-2097.67204
PM7_Electronic_Energy_ev	-8435.97933
PM7_Dipole_Debye	1.81762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	147.16
PM7_COSMO_Volue_cubic_ang	138.76
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	9.363
PM7_Global_Hardness_ev	4.6815
PM7_Global_Softness_ev	0.21360674997329915
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-1.170375
PM7_Electrophilicity_ev	2.839847511481363
OPENEYE_Name	2-[carboxy(hydroxy)amino]acetic acid
SMILES	C(=O)(CN(C(=O)O)O)O
Canonical_SMILES	OC(=O)CN(C(=O)O)O
InChI	1/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,1,2,4,5,7,6,8,9/E:(5,6)(7,8)/F:3,1,2,4,7,5,8,6,9/rA:14nCCCNOOOOOHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s4;s3;s3;s7;s8;s9;/rC:;-2,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.5,.866,0;-2.5,-2.5981,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-3,-2.5981,0;0,-2.5981,0;
Duplicates	DB02954
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02954.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02954.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02954.sdf