CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02649 (2931)

Formula C₃H₅NO₃

MW 103.08

InChIKey CGJMROBVSBIBKP-YXELXWKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP -0.3533

PSA 80.39

MR 21.2142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.37844

PM7_Total_Energy_ev -1508.95184

PM7_Electronic_Energy_ev -5420.60702

PM7_Dipole_Debye 4.32942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.656

PM7_LUMO_Energy_ev 0.411

PM7_COSMO_Area_square_ang 128.78

PM7_COSMO_Volue_cubic_ang 115.69

PM7_Electron_Affinity_ev -0.411

PM7_Ionization_Energy_ev 10.656

PM7_Energy_Gap_ev 11.067

PM7_Global_Hardness_ev 5.5335

PM7_Global_Softness_ev 0.18071744826963043

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.383375

PM7_Electrophilicity_ev 2.371013486039577

OPENEYE_Name 3-amino-3-oxo-propanoic acid

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

Canonical_SMILES NC(=O)CC(=O)O

InChI 1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/f/h6H,4H2

InChI_3D 1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)

AuxInfo 1/1/N:3,1,2,4,5,6,7/E:(6,7)/F:3,1,2,4,5,7,6/rA:12nCCCNOOOHHHHH/rB:;s1s2;s1;d1;d2;s2;s3;s3;s4;s4;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;-.75,-3.0311,0;

Duplicates DB02649

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02649.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02649.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02649.sdf

Formula	C₃H₅NO₃
MW	103.08
InChIKey	CGJMROBVSBIBKP-YXELXWKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	-0.3533
PSA	80.39
MR	21.2142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.37844
PM7_Total_Energy_ev	-1508.95184
PM7_Electronic_Energy_ev	-5420.60702
PM7_Dipole_Debye	4.32942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.656
PM7_LUMO_Energy_ev	0.411
PM7_COSMO_Area_square_ang	128.78
PM7_COSMO_Volue_cubic_ang	115.69
PM7_Electron_Affinity_ev	-0.411
PM7_Ionization_Energy_ev	10.656
PM7_Energy_Gap_ev	11.067
PM7_Global_Hardness_ev	5.5335
PM7_Global_Softness_ev	0.18071744826963043
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.383375
PM7_Electrophilicity_ev	2.371013486039577
OPENEYE_Name	3-amino-3-oxo-propanoic acid
SMILES	C(=O)(CC(=O)O)N
Canonical_SMILES	NC(=O)CC(=O)O
InChI	1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/f/h6H,4H2
InChI_3D	1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)
AuxInfo	1/1/N:3,1,2,4,5,6,7/E:(6,7)/F:3,1,2,4,5,7,6/rA:12nCCCNOOOHHHHH/rB:;s1s2;s1;d1;d2;s2;s3;s3;s4;s4;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;-.75,-3.0311,0;
Duplicates	DB02649
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02649.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02649.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02649.sdf