CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23360 (7415)

Formula C₆H₁₂O₄

MW 148.16

InChIKey GNTQICZXQYZQNE-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 2

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 -1.19

logP -1.322

PSA 77.76

MR 34.6414

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.50971

PM7_Total_Energy_ev -2080.31515

PM7_Electronic_Energy_ev -9917.21257

PM7_Dipole_Debye 3.7022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 182.94

PM7_COSMO_Volue_cubic_ang 184.23

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 10.425

PM7_Global_Hardness_ev 5.2125

PM7_Global_Softness_ev 0.19184652278177458

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.303125

PM7_Electrophilicity_ev 2.472024196642686

OPENEYE_Name (2~{S},4~{S},5~{S})-2,4,5-trihydroxyhexanal

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

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

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

InChI_3D 1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1

AuxInfo 1/0/N:2,3,1,5,4,6,7,9,8,10/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;;s1s3;s2;s3s5;d1;s4;s5;s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;-2.5,-4.3301,0;-1,-1.7321,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-1.366,-.366,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-1.366,.134,0;-1.134,-4.4641,0;-2.366,-1.5981,0;

Duplicates ChEBI23360;ChEBI27778;ChEBI30943;ChEBI32478;ChEBI78669

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23360.sdf

Formula	C₆H₁₂O₄
MW	148.16
InChIKey	GNTQICZXQYZQNE-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	2
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	-1.19
logP	-1.322
PSA	77.76
MR	34.6414
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.50971
PM7_Total_Energy_ev	-2080.31515
PM7_Electronic_Energy_ev	-9917.21257
PM7_Dipole_Debye	3.7022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	182.94
PM7_COSMO_Volue_cubic_ang	184.23
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	10.425
PM7_Global_Hardness_ev	5.2125
PM7_Global_Softness_ev	0.19184652278177458
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.303125
PM7_Electrophilicity_ev	2.472024196642686
OPENEYE_Name	(2~{S},4~{S},5~{S})-2,4,5-trihydroxyhexanal
SMILES	C(=O)C(CC(C(C)O)O)O
Canonical_SMILES	O=C[C@H](C[C@@H]([C@@H](O)C)O)O
InChI	1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3
InChI_3D	1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1
AuxInfo	1/0/N:2,3,1,5,4,6,7,9,8,10/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;;s1s3;s2;s3s5;d1;s4;s5;s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;-2.5,-4.3301,0;-1,-1.7321,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-1.366,-.366,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-1.366,.134,0;-1.134,-4.4641,0;-2.366,-1.5981,0;
Duplicates	ChEBI23360;ChEBI27778;ChEBI30943;ChEBI32478;ChEBI78669
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23360.sdf