CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13049_m3 (10810)

Formula C₃H₄O₃

MW 88.06

InChIKey ANICIGAOPTXGND-WEMOWYSMNA-M

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP -0.5482

PSA 57.53

MR 19.4686

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.06621

PM7_Total_Energy_ev -1306.09796

PM7_Electronic_Energy_ev -4233.72355

PM7_Dipole_Debye 4.94547

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.973

PM7_LUMO_Energy_ev 12.421

PM7_COSMO_Area_square_ang 115.32

PM7_COSMO_Volue_cubic_ang 101.69

PM7_Electron_Affinity_ev -12.421

PM7_Ionization_Energy_ev -1.973

PM7_Energy_Gap_ev 10.448

PM7_Global_Hardness_ev 5.224

PM7_Global_Softness_ev 0.19142419601837674

PM7_Chemical_Potential_ev 7.197

PM7_Electronigativity_ev -7.197

PM7_Back_Donation_Energy_ev -1.306

PM7_Electrophilicity_ev 4.95758125957121

OPENEYE_Name (2~{S})-2-oxidopropanoate

SMILES C(=O)(C(C)[O-])[O-]

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

InChI 1/C3H5O3/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/q-1/p-1/fC3H4O3/q-2

InChI_3D 1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6/E:(5,6)/F:m/E:m/CRV:4-1/rA:10cCCCO-O-OHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;

Duplicates DB13049_m3

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m3.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m3.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m3.sdf

Formula	C₃H₄O₃
MW	88.06
InChIKey	ANICIGAOPTXGND-WEMOWYSMNA-M
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	-0.5482
PSA	57.53
MR	19.4686
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.06621
PM7_Total_Energy_ev	-1306.09796
PM7_Electronic_Energy_ev	-4233.72355
PM7_Dipole_Debye	4.94547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.973
PM7_LUMO_Energy_ev	12.421
PM7_COSMO_Area_square_ang	115.32
PM7_COSMO_Volue_cubic_ang	101.69
PM7_Electron_Affinity_ev	-12.421
PM7_Ionization_Energy_ev	-1.973
PM7_Energy_Gap_ev	10.448
PM7_Global_Hardness_ev	5.224
PM7_Global_Softness_ev	0.19142419601837674
PM7_Chemical_Potential_ev	7.197
PM7_Electronigativity_ev	-7.197
PM7_Back_Donation_Energy_ev	-1.306
PM7_Electrophilicity_ev	4.95758125957121
OPENEYE_Name	(2~{S})-2-oxidopropanoate
SMILES	C(=O)(C(C)[O-])[O-]
Canonical_SMILES	OC(=O)[C@@H](O)C
InChI	1/C3H5O3/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/q-1/p-1/fC3H4O3/q-2
InChI_3D	1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6/E:(5,6)/F:m/E:m/CRV:4-1/rA:10cCCCO-O-OHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;
Duplicates	DB13049_m3
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m3.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m3.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13049_m3.sdf