CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17011_t1 (6074)

Formula C₆H₁₀O₆

MW 178.14

InChIKey OPVXTBBKMWUTEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.88

logP -1.773

PSA 118.22

MR 37.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.15297

PM7_Total_Energy_ev -2642.68993

PM7_Electronic_Energy_ev -12952.68457

PM7_Dipole_Debye 3.19062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 194.26

PM7_COSMO_Volue_cubic_ang 198.14

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.4185

PM7_Electronigativity_ev 5.4185

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.4496701033956056

OPENEYE_Name (~{Z},4~{R},5~{S})-1,2,4,5,6-pentahydroxyhex-1-en-3-one

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

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

InChI 1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4,6-10,12H,2H2

InChI_3D 1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4,6-10,12H,2H2/b3-1-/t4-,6+/m0/s1

AuxInfo 1/0/N:3,4,1,2,5,6,9,10,7,8,11,12/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;w1;s2;s1;s2s5;s1;s2;s3;s4;d5;s6;s2;s3;s4;s4;s6;s7;s8;s9;s10;s12;/rC:;.5,-2.5981,0;1,0,0;1,-3.4641,0;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;1.366,-2.0981,0;1.5,.866,0;1.5,-4.3301,0;-1.5,-.866,0;-.866,-2.2321,0;.067,-2.8481,0;1.25,-.433,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;-.25,1.299,0;1.799,-2.3481,0;2,.866,0;1.25,-4.7631,0;-1.299,-1.9821,0;

Duplicates ChEBI17011_t1;ChEBI48657_t1;ChEBI48666_t1;ChEBI52417_t1;ChEBI145779_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t1.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	OPVXTBBKMWUTEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.88
logP	-1.773
PSA	118.22
MR	37.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.15297
PM7_Total_Energy_ev	-2642.68993
PM7_Electronic_Energy_ev	-12952.68457
PM7_Dipole_Debye	3.19062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	194.26
PM7_COSMO_Volue_cubic_ang	198.14
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.4185
PM7_Electronigativity_ev	5.4185
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.4496701033956056
OPENEYE_Name	(~{Z},4~{R},5~{S})-1,2,4,5,6-pentahydroxyhex-1-en-3-one
SMILES	C(=CO)(C(=O)C(C(CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@H](C(=O)/C(=C/O)/O)O)O
InChI	1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4,6-10,12H,2H2
InChI_3D	1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4,6-10,12H,2H2/b3-1-/t4-,6+/m0/s1
AuxInfo	1/0/N:3,4,1,2,5,6,9,10,7,8,11,12/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;w1;s2;s1;s2s5;s1;s2;s3;s4;d5;s6;s2;s3;s4;s4;s6;s7;s8;s9;s10;s12;/rC:;.5,-2.5981,0;1,0,0;1,-3.4641,0;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;1.366,-2.0981,0;1.5,.866,0;1.5,-4.3301,0;-1.5,-.866,0;-.866,-2.2321,0;.067,-2.8481,0;1.25,-.433,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;-.25,1.299,0;1.799,-2.3481,0;2,.866,0;1.25,-4.7631,0;-1.299,-1.9821,0;
Duplicates	ChEBI17011_t1;ChEBI48657_t1;ChEBI48666_t1;ChEBI52417_t1;ChEBI145779_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17011_t1.sdf