CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03940 (4236)

Formula C₂H₃NO₃

MW 89.05

InChIKey SOWBFZRMHSNYGE-YPUDGCQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

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 -2.14

logP -0.7434

PSA 80.39

MR 16.4072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.09286

PM7_Total_Energy_ev -1358.55949

PM7_Electronic_Energy_ev -4341.53722

PM7_Dipole_Debye 2.99316

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.867

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 108.34

PM7_COSMO_Volue_cubic_ang 92.39

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 10.867

PM7_Energy_Gap_ev 10.181

PM7_Global_Hardness_ev 5.0905

PM7_Global_Softness_ev 0.19644435713584127

PM7_Chemical_Potential_ev -5.7765

PM7_Electronigativity_ev 5.7765

PM7_Back_Donation_Energy_ev -1.272625

PM7_Electrophilicity_ev 3.2774729643453493

OPENEYE_Name oxamic acid

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

Canonical_SMILES OC(=O)C(=O)N

InChI 1/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/f/h5H,3H2

InChI_3D 1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(5,6)/F:1,2,3,4,6,5/rA:9nCCNOOOHHH/rB:s1;s1;d1;d2;s2;s3;s3;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.25,1.299,0;-1,.866,0;-.25,-2.1651,0;

Duplicates DB03940

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03940.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03940.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03940.sdf

Formula	C₂H₃NO₃
MW	89.05
InChIKey	SOWBFZRMHSNYGE-YPUDGCQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
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	-2.14
logP	-0.7434
PSA	80.39
MR	16.4072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.09286
PM7_Total_Energy_ev	-1358.55949
PM7_Electronic_Energy_ev	-4341.53722
PM7_Dipole_Debye	2.99316
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.867
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	108.34
PM7_COSMO_Volue_cubic_ang	92.39
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	10.867
PM7_Energy_Gap_ev	10.181
PM7_Global_Hardness_ev	5.0905
PM7_Global_Softness_ev	0.19644435713584127
PM7_Chemical_Potential_ev	-5.7765
PM7_Electronigativity_ev	5.7765
PM7_Back_Donation_Energy_ev	-1.272625
PM7_Electrophilicity_ev	3.2774729643453493
OPENEYE_Name	oxamic acid
SMILES	C(=O)(C(=O)O)N
Canonical_SMILES	OC(=O)C(=O)N
InChI	1/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/f/h5H,3H2
InChI_3D	1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(5,6)/F:1,2,3,4,6,5/rA:9nCCNOOOHHH/rB:s1;s1;d1;d2;s2;s3;s3;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.25,1.299,0;-1,.866,0;-.25,-2.1651,0;
Duplicates	DB03940
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03940.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03940.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03940.sdf