CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16659 (5796)

Formula C₃H₅O₄

MW 105.07

InChIKey RBNPOMFGQQGHHO-LREBYYKRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP -1.5758

PSA 77.76

MR 20.6304

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.67305

PM7_Total_Energy_ev -1619.57319

PM7_Electronic_Energy_ev -5837.99889

PM7_Dipole_Debye 3.84219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.153

PM7_LUMO_Energy_ev 6.392

PM7_COSMO_Area_square_ang 122.91

PM7_COSMO_Volue_cubic_ang 111.48

PM7_Electron_Affinity_ev -6.392

PM7_Ionization_Energy_ev 5.153

PM7_Energy_Gap_ev 11.545

PM7_Global_Hardness_ev 5.7725

PM7_Global_Softness_ev 0.17323516673884798

PM7_Chemical_Potential_ev 0.6195

PM7_Electronigativity_ev -0.6195

PM7_Back_Donation_Energy_ev -1.443125

PM7_Electrophilicity_ev 0.03324211779991338

OPENEYE_Name (2~{R})-2,3-dihydroxypropanoate

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

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

InChI 1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/fC3H5O4/q-1

InChI_3D 1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,6,7,4,5/E:(6,7)/F:m/E:m/rA:12cCCCO-OOOHHHHH/rB:;s1s2;s1;d1;s2;s3;s2;s2;s3;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-2.5981,0;.366,-1.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.25,-3.0311,0;.799,-1.116,0;

Duplicates ChEBI16659;ChEBI71671_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16659.sdf

Formula	C₃H₅O₄
MW	105.07
InChIKey	RBNPOMFGQQGHHO-LREBYYKRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	-1.5758
PSA	77.76
MR	20.6304
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.67305
PM7_Total_Energy_ev	-1619.57319
PM7_Electronic_Energy_ev	-5837.99889
PM7_Dipole_Debye	3.84219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.153
PM7_LUMO_Energy_ev	6.392
PM7_COSMO_Area_square_ang	122.91
PM7_COSMO_Volue_cubic_ang	111.48
PM7_Electron_Affinity_ev	-6.392
PM7_Ionization_Energy_ev	5.153
PM7_Energy_Gap_ev	11.545
PM7_Global_Hardness_ev	5.7725
PM7_Global_Softness_ev	0.17323516673884798
PM7_Chemical_Potential_ev	0.6195
PM7_Electronigativity_ev	-0.6195
PM7_Back_Donation_Energy_ev	-1.443125
PM7_Electrophilicity_ev	0.03324211779991338
OPENEYE_Name	(2~{R})-2,3-dihydroxypropanoate
SMILES	C(=O)(C(CO)O)[O-]
Canonical_SMILES	OC[C@H](C(=O)O)O
InChI	1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/fC3H5O4/q-1
InChI_3D	1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,6,7,4,5/E:(6,7)/F:m/E:m/rA:12cCCCO-OOOHHHHH/rB:;s1s2;s1;d1;s2;s3;s2;s2;s3;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-2.5981,0;.366,-1.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.25,-3.0311,0;.799,-1.116,0;
Duplicates	ChEBI16659;ChEBI71671_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16659.sdf