CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33508_s0 (10568)

Formula C₃H₆O₄

MW 106.08

InChIKey RBNPOMFGQQGHHO-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP -1.5758

PSA 77.76

MR 20.6304

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.65956

PM7_Total_Energy_ev -1630.90685

PM7_Electronic_Energy_ev -6025.78443

PM7_Dipole_Debye 3.97563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.818

PM7_LUMO_Energy_ev 0.552

PM7_COSMO_Area_square_ang 128.14

PM7_COSMO_Volue_cubic_ang 117.85

PM7_Electron_Affinity_ev -0.552

PM7_Ionization_Energy_ev 10.818

PM7_Energy_Gap_ev 11.37

PM7_Global_Hardness_ev 5.685

PM7_Global_Softness_ev 0.1759014951627089

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.42125

PM7_Electrophilicity_ev 2.317298944591029

OPENEYE_Name (2~{S})-2,3-dihydroxypropanoic acid

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)/f/h6H

InChI_3D 1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,6,7,4,5/E:(6,7)/F:2,3,1,6,7,5,4/rA:13cCCCOOOOHHHHHH/rB:;s1s2;d1;s1;s2;s3;s2;s2;s3;s5;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-2.5981,0;.366,-1.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;-1.25,-3.0311,0;.799,-1.116,0;

Duplicates ChEBI33508_s0;ChEBI74324

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33508_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33508_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33508_s0.sdf

Formula	C₃H₆O₄
MW	106.08
InChIKey	RBNPOMFGQQGHHO-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	-1.5758
PSA	77.76
MR	20.6304
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.65956
PM7_Total_Energy_ev	-1630.90685
PM7_Electronic_Energy_ev	-6025.78443
PM7_Dipole_Debye	3.97563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.818
PM7_LUMO_Energy_ev	0.552
PM7_COSMO_Area_square_ang	128.14
PM7_COSMO_Volue_cubic_ang	117.85
PM7_Electron_Affinity_ev	-0.552
PM7_Ionization_Energy_ev	10.818
PM7_Energy_Gap_ev	11.37
PM7_Global_Hardness_ev	5.685
PM7_Global_Softness_ev	0.1759014951627089
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.42125
PM7_Electrophilicity_ev	2.317298944591029
OPENEYE_Name	(2~{S})-2,3-dihydroxypropanoic acid
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)/f/h6H
InChI_3D	1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,6,7,4,5/E:(6,7)/F:2,3,1,6,7,5,4/rA:13cCCCOOOOHHHHHH/rB:;s1s2;d1;s1;s2;s3;s2;s2;s3;s5;s6;s7;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-2.5981,0;.366,-1.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;-1.25,-3.0311,0;.799,-1.116,0;
Duplicates	ChEBI33508_s0;ChEBI74324
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33508_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33508_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33508_s0.sdf