CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15693_s0 (5087)

Formula C₃H₆O₃

MW 90.08

InChIKey MNQZXJOMYWMBOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP -1.4615

PSA 57.53

MR 19.0586

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.82528

PM7_Total_Energy_ev -1334.93391

PM7_Electronic_Energy_ev -4595.66995

PM7_Dipole_Debye 2.62467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.417

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 119.77

PM7_COSMO_Volue_cubic_ang 106.2

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 10.417

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 2.5316633618640036

OPENEYE_Name (2~{S})-2,3-dihydroxypropanal

SMILES C(=O)C(CO)O

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

InChI 1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2

InChI_3D 1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:12cCCCOOOHHHHHH/rB:;s1s2;d1;s2;s3;s1;s2;s2;s3;s5;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.5,-2.5981,0;.366,-1.366,0;-.25,.433,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.25,-3.0311,0;.799,-1.116,0;

Duplicates ChEBI15693_s0;ChEBI27975

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15693_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15693_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15693_s0.sdf

Formula	C₃H₆O₃
MW	90.08
InChIKey	MNQZXJOMYWMBOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	-1.4615
PSA	57.53
MR	19.0586
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.82528
PM7_Total_Energy_ev	-1334.93391
PM7_Electronic_Energy_ev	-4595.66995
PM7_Dipole_Debye	2.62467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.417
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	119.77
PM7_COSMO_Volue_cubic_ang	106.2
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	10.417
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	2.5316633618640036
OPENEYE_Name	(2~{S})-2,3-dihydroxypropanal
SMILES	C(=O)C(CO)O
Canonical_SMILES	O[C@H](C=O)CO
InChI	1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
InChI_3D	1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:12cCCCOOOHHHHHH/rB:;s1s2;d1;s2;s3;s1;s2;s2;s3;s5;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.5,-2.5981,0;.366,-1.366,0;-.25,.433,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-1.25,-3.0311,0;.799,-1.116,0;
Duplicates	ChEBI15693_s0;ChEBI27975
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15693_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15693_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15693_s0.sdf