CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177912 (94133)

Formula C₁₂H₁₆O₆

MW 256.25

InChIKey KLZXCZXGBHQLDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP -1.6948

PSA 118.22

MR 61.6735

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.81296

PM7_Total_Energy_ev -3461.3311

PM7_Electronic_Energy_ev -21922.45435

PM7_Dipole_Debye 4.72981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 268.59

PM7_COSMO_Volue_cubic_ang 298.32

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -5.6555

PM7_Electronigativity_ev 5.6555

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 3.4559351971907075

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2,3,4,5,6-pentahydroxy-1-phenyl-hexan-1-one

SMILES c1ccc(cc1)C(=O)C(C(C(C(CO)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@H](C(=O)c1ccccc1)O)O)O)O

InChI 1/C12H16O6/c13-6-8(14)10(16)12(18)11(17)9(15)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2

InChI_3D 1S/C12H16O6/c13-6-8(14)10(16)12(18)11(17)9(15)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11+,12+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,8,6,10,7,12,9,11,14,16,13,18,15,17/E:(2,3)(4,5)/rA:34cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8;s9;s10s11;d7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-4.3301,5.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;.866,3.5104,0;-5.1962,6.0104,0;-.366,4.3764,0;-3.9641,4.1444,0;-2.2321,3.1444,0;-2.0981,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-1.116,3.0774,0;-3.2141,5.4434,0;-1.4821,4.4434,0;-2.8481,4.0774,0;-5.1962,6.5104,0;.134,4.3764,0;-4.4641,4.1444,0;-1.9821,2.7114,0;-2.3481,5.8094,0;

Duplicates ChEBI177912

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177912.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177912.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177912.sdf

Formula	C₁₂H₁₆O₆
MW	256.25
InChIKey	KLZXCZXGBHQLDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	-1.6948
PSA	118.22
MR	61.6735
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.81296
PM7_Total_Energy_ev	-3461.3311
PM7_Electronic_Energy_ev	-21922.45435
PM7_Dipole_Debye	4.72981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	268.59
PM7_COSMO_Volue_cubic_ang	298.32
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-5.6555
PM7_Electronigativity_ev	5.6555
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	3.4559351971907075
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,3,4,5,6-pentahydroxy-1-phenyl-hexan-1-one
SMILES	c1ccc(cc1)C(=O)C(C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C(=O)c1ccccc1)O)O)O)O
InChI	1/C12H16O6/c13-6-8(14)10(16)12(18)11(17)9(15)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2
InChI_3D	1S/C12H16O6/c13-6-8(14)10(16)12(18)11(17)9(15)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11+,12+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,8,6,10,7,12,9,11,14,16,13,18,15,17/E:(2,3)(4,5)/rA:34cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8;s9;s10s11;d7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-4.3301,5.5104,0;-.866,3.5104,0;-3.4641,5.0104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;.866,3.5104,0;-5.1962,6.0104,0;-.366,4.3764,0;-3.9641,4.1444,0;-2.2321,3.1444,0;-2.0981,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-1.116,3.0774,0;-3.2141,5.4434,0;-1.4821,4.4434,0;-2.8481,4.0774,0;-5.1962,6.5104,0;.134,4.3764,0;-4.4641,4.1444,0;-1.9821,2.7114,0;-2.3481,5.8094,0;
Duplicates	ChEBI177912
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177912.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177912.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177912.sdf