CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16142_t1 (5418)

Formula C₆H₉O₇

MW 193.13

InChIKey VMISKUBJJRWDCN-LANPIGHBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.11

logP -1.8873

PSA 138.45

MR 38.8828

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.37967

PM7_Total_Energy_ev -2926.92354

PM7_Electronic_Energy_ev -14598.63508

PM7_Dipole_Debye 15.09992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.041

PM7_LUMO_Energy_ev 4.407

PM7_COSMO_Area_square_ang 198.45

PM7_COSMO_Volue_cubic_ang 205.62

PM7_Electron_Affinity_ev -4.407

PM7_Ionization_Energy_ev 5.041

PM7_Energy_Gap_ev 9.448

PM7_Global_Hardness_ev 4.724

PM7_Global_Softness_ev 0.21168501270110077

PM7_Chemical_Potential_ev -0.317

PM7_Electronigativity_ev 0.317

PM7_Back_Donation_Energy_ev -1.181

PM7_Electrophilicity_ev 0.010636007620660456

OPENEYE_Name (~{E},4~{R},5~{S})-2,3,4,5,6-pentahydroxyhex-2-enoate

SMILES C(=C(C(=O)[O-])O)(C(C(CO)O)O)O

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

InChI 1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-11H,1H2,(H,12,13)/p-1/fC6H9O7/q-1

InChI_3D 1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-11H,1H2,(H,12,13)/b5-4+/t2-,3+/m0/s1

AuxInfo 1/1/N:3,6,5,1,4,2,10,13,12,7,11,8,9/E:(12,13)/F:m/E:m/rA:22cCCCCCCOOO-OOOOHHHHHHHHH/rB:;;w1s2;s1;s3s5;s1;d2;s2;s3;s4;s5;s6;s3;s3;s5;s6;s7;s10;s11;s12;s13;/rC:;1.5,.866,0;-1.5,-2.5981,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;2.5,.866,0;1,1.7321,0;-2,-3.4641,0;1.5,-.866,0;-1.366,-.366,0;-.134,-2.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-2.5,-3.4641,0;1.25,-1.299,0;-1.366,.134,0;-.134,-2.7321,0;

Duplicates ChEBI16142_t1;ChEBI16808_t1;ChEBI19543_t1;ChEBI27469_t1;ChEBI28023_t1;ChEBI36602_t1;ChEBI57655_t1;ChEBI85256_t1;ChEBI85257_t1;ChEBI86363_t1;ChEBI88378_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t1.sdf

Formula	C₆H₉O₇
MW	193.13
InChIKey	VMISKUBJJRWDCN-LANPIGHBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.11
logP	-1.8873
PSA	138.45
MR	38.8828
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.37967
PM7_Total_Energy_ev	-2926.92354
PM7_Electronic_Energy_ev	-14598.63508
PM7_Dipole_Debye	15.09992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.041
PM7_LUMO_Energy_ev	4.407
PM7_COSMO_Area_square_ang	198.45
PM7_COSMO_Volue_cubic_ang	205.62
PM7_Electron_Affinity_ev	-4.407
PM7_Ionization_Energy_ev	5.041
PM7_Energy_Gap_ev	9.448
PM7_Global_Hardness_ev	4.724
PM7_Global_Softness_ev	0.21168501270110077
PM7_Chemical_Potential_ev	-0.317
PM7_Electronigativity_ev	0.317
PM7_Back_Donation_Energy_ev	-1.181
PM7_Electrophilicity_ev	0.010636007620660456
OPENEYE_Name	(~{E},4~{R},5~{S})-2,3,4,5,6-pentahydroxyhex-2-enoate
SMILES	C(=C(C(=O)[O-])O)(C(C(CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@H](/C(=C(/C(=O)O)O)/O)O)O
InChI	1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-11H,1H2,(H,12,13)/p-1/fC6H9O7/q-1
InChI_3D	1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-11H,1H2,(H,12,13)/b5-4+/t2-,3+/m0/s1
AuxInfo	1/1/N:3,6,5,1,4,2,10,13,12,7,11,8,9/E:(12,13)/F:m/E:m/rA:22cCCCCCCOOO-OOOOHHHHHHHHH/rB:;;w1s2;s1;s3s5;s1;d2;s2;s3;s4;s5;s6;s3;s3;s5;s6;s7;s10;s11;s12;s13;/rC:;1.5,.866,0;-1.5,-2.5981,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;2.5,.866,0;1,1.7321,0;-2,-3.4641,0;1.5,-.866,0;-1.366,-.366,0;-.134,-2.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-1.433,-1.4821,0;-.25,1.299,0;-2.5,-3.4641,0;1.25,-1.299,0;-1.366,.134,0;-.134,-2.7321,0;
Duplicates	ChEBI16142_t1;ChEBI16808_t1;ChEBI19543_t1;ChEBI27469_t1;ChEBI28023_t1;ChEBI36602_t1;ChEBI57655_t1;ChEBI85256_t1;ChEBI85257_t1;ChEBI86363_t1;ChEBI88378_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16142_t1.sdf