CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194384_t1 (107630)

Formula C₆H₁₀O₅

MW 162.14

InChIKey ZGEXRUOTUGLQLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -0.7454

PSA 97.99

MR 36.1492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.37124

PM7_Total_Energy_ev -2347.77871

PM7_Electronic_Energy_ev -11244.86356

PM7_Dipole_Debye 4.53505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 184.14

PM7_COSMO_Volue_cubic_ang 185.74

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.8821263649172244

OPENEYE_Name (~{Z},4~{R},5~{R})-1,2,4,5-tetrahydroxyhex-1-en-3-one

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

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

InChI 1/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5,7-10H,1H3

InChI_3D 1S/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5,7-10H,1H3/b4-2-/t3-,5-/m1/s1

AuxInfo 1/0/N:3,1,5,2,6,4,7,10,8,11,9/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:w1;;s2;s3;s4s5;s1;s2;d4;s5;s6;s1;s3;s3;s3;s5;s6;s7;s8;s10;s11;/rC:;-.5,-.866,0;-3,-3.4641,0;-1.5,-.866,0;-2.5,-2.5981,0;-2,-1.7321,0;-.5,.866,0;0,-1.7321,0;-2,0,0;-1.634,-3.0981,0;-2.866,-1.2321,0;.5,0,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-2.933,-2.3481,0;-1.567,-1.9821,0;-.25,1.299,0;.5,-1.7321,0;-1.634,-3.5981,0;-2.866,-.7321,0;

Duplicates ChEBI194384_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t1.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	ZGEXRUOTUGLQLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-0.7454
PSA	97.99
MR	36.1492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.37124
PM7_Total_Energy_ev	-2347.77871
PM7_Electronic_Energy_ev	-11244.86356
PM7_Dipole_Debye	4.53505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	184.14
PM7_COSMO_Volue_cubic_ang	185.74
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.8821263649172244
OPENEYE_Name	(~{Z},4~{R},5~{R})-1,2,4,5-tetrahydroxyhex-1-en-3-one
SMILES	C(=C(C(=O)C(C(C)O)O)O)O
Canonical_SMILES	O/C=C(/C(=O)[C@@H]([C@H](O)C)O)O
InChI	1/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5,7-10H,1H3
InChI_3D	1S/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5,7-10H,1H3/b4-2-/t3-,5-/m1/s1
AuxInfo	1/0/N:3,1,5,2,6,4,7,10,8,11,9/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:w1;;s2;s3;s4s5;s1;s2;d4;s5;s6;s1;s3;s3;s3;s5;s6;s7;s8;s10;s11;/rC:;-.5,-.866,0;-3,-3.4641,0;-1.5,-.866,0;-2.5,-2.5981,0;-2,-1.7321,0;-.5,.866,0;0,-1.7321,0;-2,0,0;-1.634,-3.0981,0;-2.866,-1.2321,0;.5,0,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-2.933,-2.3481,0;-1.567,-1.9821,0;-.25,1.299,0;.5,-1.7321,0;-1.634,-3.5981,0;-2.866,-.7321,0;
Duplicates	ChEBI194384_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194384_t1.sdf