CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188939_t0 (103218)

Formula C₄H₆O₄

MW 118.09

InChIKey UUWVJXZLAWXQBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

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 -1.39

logP -1.894

PSA 74.6

MR 24.0656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.60088

PM7_Total_Energy_ev -1752.67488

PM7_Electronic_Energy_ev -6851.55198

PM7_Dipole_Debye 2.33302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.446

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 139.2

PM7_COSMO_Volue_cubic_ang 133.45

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 10.446

PM7_Energy_Gap_ev 10.062

PM7_Global_Hardness_ev 5.031

PM7_Global_Softness_ev 0.19876764062810576

PM7_Chemical_Potential_ev -5.415

PM7_Electronigativity_ev 5.415

PM7_Back_Donation_Energy_ev -1.25775

PM7_Electrophilicity_ev 2.914154740608229

OPENEYE_Name (2~{R},3~{S})-2,3-dihydroxybutanedial

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

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

InChI 1/C4H6O4/c5-1-3(7)4(8)2-6/h1-4,7-8H

InChI_3D 1S/C4H6O4/c5-1-3(7)4(8)2-6/h1-4,7-8H/t3-,4+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:14cCCCCOOOOHHHHHH/rB:;s1;s2s3;d1;d2;s3;s4;s1;s2;s3;s4;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;.366,-1.366,0;-1.866,-1.2321,0;-.25,.433,0;-1.25,-3.0311,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates ChEBI188939_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188939_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188939_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188939_t0.sdf

Formula	C₄H₆O₄
MW	118.09
InChIKey	UUWVJXZLAWXQBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
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	-1.39
logP	-1.894
PSA	74.6
MR	24.0656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.60088
PM7_Total_Energy_ev	-1752.67488
PM7_Electronic_Energy_ev	-6851.55198
PM7_Dipole_Debye	2.33302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.446
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	139.2
PM7_COSMO_Volue_cubic_ang	133.45
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	10.446
PM7_Energy_Gap_ev	10.062
PM7_Global_Hardness_ev	5.031
PM7_Global_Softness_ev	0.19876764062810576
PM7_Chemical_Potential_ev	-5.415
PM7_Electronigativity_ev	5.415
PM7_Back_Donation_Energy_ev	-1.25775
PM7_Electrophilicity_ev	2.914154740608229
OPENEYE_Name	(2~{R},3~{S})-2,3-dihydroxybutanedial
SMILES	C(=O)C(C(C=O)O)O
Canonical_SMILES	O=C[C@H]([C@H](C=O)O)O
InChI	1/C4H6O4/c5-1-3(7)4(8)2-6/h1-4,7-8H
InChI_3D	1S/C4H6O4/c5-1-3(7)4(8)2-6/h1-4,7-8H/t3-,4+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:14cCCCCOOOOHHHHHH/rB:;s1;s2s3;d1;d2;s3;s4;s1;s2;s3;s4;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;.366,-1.366,0;-1.866,-1.2321,0;-.25,.433,0;-1.25,-3.0311,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	ChEBI188939_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188939_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188939_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188939_t0.sdf