CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30981 (9026)

Formula C₆H₁₂O₄

MW 148.16

InChIKey JWFRNGYBHLBCMB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP -1.322

PSA 77.76

MR 34.6414

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.35475

PM7_Total_Energy_ev -2080.36105

PM7_Electronic_Energy_ev -10086.15115

PM7_Dipole_Debye 0.78694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.551

PM7_LUMO_Energy_ev 0.193

PM7_COSMO_Area_square_ang 178.04

PM7_COSMO_Volue_cubic_ang 181.65

PM7_Electron_Affinity_ev -0.193

PM7_Ionization_Energy_ev 10.551

PM7_Energy_Gap_ev 10.744

PM7_Global_Hardness_ev 5.372

PM7_Global_Softness_ev 0.18615040953090098

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -1.343

PM7_Electrophilicity_ev 2.4964669583023085

OPENEYE_Name (3~{S},4~{R},5~{R})-3,4,5-trihydroxyhexanal

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

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

InChI 1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3

InChI_3D 1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1

AuxInfo 1/0/N:2,3,1,4,5,6,7,8,9,10/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s4;s5;s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI30981;ChEBI32576

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30981.sdf

Formula	C₆H₁₂O₄
MW	148.16
InChIKey	JWFRNGYBHLBCMB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	-1.322
PSA	77.76
MR	34.6414
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.35475
PM7_Total_Energy_ev	-2080.36105
PM7_Electronic_Energy_ev	-10086.15115
PM7_Dipole_Debye	0.78694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.551
PM7_LUMO_Energy_ev	0.193
PM7_COSMO_Area_square_ang	178.04
PM7_COSMO_Volue_cubic_ang	181.65
PM7_Electron_Affinity_ev	-0.193
PM7_Ionization_Energy_ev	10.551
PM7_Energy_Gap_ev	10.744
PM7_Global_Hardness_ev	5.372
PM7_Global_Softness_ev	0.18615040953090098
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-1.343
PM7_Electrophilicity_ev	2.4964669583023085
OPENEYE_Name	(3~{S},4~{R},5~{R})-3,4,5-trihydroxyhexanal
SMILES	C(=O)CC(C(C(C)O)O)O
Canonical_SMILES	C[C@H]([C@H]([C@H](CC=O)O)O)O
InChI	1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3
InChI_3D	1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1
AuxInfo	1/0/N:2,3,1,4,5,6,7,8,9,10/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s4;s5;s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI30981;ChEBI32576
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30981.sdf