CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190396_t1 (104456)

Formula C₁₅H₁₈O₈

MW 326.3

InChIKey XVONHKYLYTZJCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.79

logP -1.8929

PSA 152.36

MR 77.1342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.10785

PM7_Total_Energy_ev -4447.09772

PM7_Electronic_Energy_ev -31050.82109

PM7_Dipole_Debye 0.93023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -1.675

PM7_COSMO_Area_square_ang 322.06

PM7_COSMO_Volue_cubic_ang 380.17

PM7_Electron_Affinity_ev 1.675

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 3.940537589026642

OPENEYE_Name (6~{S},7~{R},8~{R})-6,7,8,9-tetrahydroxy-1-(4-hydroxyphenyl)nonane-3,4,5-trione

SMILES c1cc(ccc1CCC(=O)C(=O)C(=O)C(C(C(CO)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H](C(=O)C(=O)C(=O)CCc1ccc(cc1)O)O)O)O

InChI 1/C15H18O8/c16-7-11(19)13(21)15(23)14(22)12(20)10(18)6-3-8-1-4-9(17)5-2-8/h1-2,4-5,11,13,15-17,19,21,23H,3,6-7H2

InChI_3D 1S/C15H18O8/c16-7-11(19)13(21)15(23)14(22)12(20)10(18)6-3-8-1-4-9(17)5-2-8/h1-2,4-5,11,13,15-17,19,21,23H,3,6-7H2/t11-,13-,15+/m1/s1

AuxInfo 1/0/N:1,2,7,3,4,8,11,5,6,9,13,10,15,12,14,19,18,16,21,17,23,20,22/E:(1,2)(4,5)/rA:41cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;;s10;s11;s12;s13s14;d9;d10;s6;s11;d12;s13;s14;s15;s1;s2;s3;s4;s7;s7;s8;s8;s11;s11;s13;s14;s15;s18;s19;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;.866,-3.5,0;4.3301,-6.5,0;.866,-4.5,0;3.4641,-6,0;1.7321,-5,0;2.5981,-5.5,0;-.866,-3.5,0;1.7321,-3,0;0,3.0104,0;5.1962,-7,0;0,-5,0;2.9641,-6.866,0;1.2321,-5.866,0;3.0981,-4.634,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;4.5801,-6.067,0;4.0801,-6.933,0;3.7141,-5.567,0;1.9821,-4.567,0;2.3481,-5.933,0;-.433,3.2604,0;5.6292,-6.75,0;3.2141,-7.299,0;.7321,-5.866,0;3.5981,-4.634,0;

Duplicates ChEBI190396_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t1.sdf

Formula	C₁₅H₁₈O₈
MW	326.3
InChIKey	XVONHKYLYTZJCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.79
logP	-1.8929
PSA	152.36
MR	77.1342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.10785
PM7_Total_Energy_ev	-4447.09772
PM7_Electronic_Energy_ev	-31050.82109
PM7_Dipole_Debye	0.93023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-1.675
PM7_COSMO_Area_square_ang	322.06
PM7_COSMO_Volue_cubic_ang	380.17
PM7_Electron_Affinity_ev	1.675
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	3.940537589026642
OPENEYE_Name	(6~{S},7~{R},8~{R})-6,7,8,9-tetrahydroxy-1-(4-hydroxyphenyl)nonane-3,4,5-trione
SMILES	c1cc(ccc1CCC(=O)C(=O)C(=O)C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](C(=O)C(=O)C(=O)CCc1ccc(cc1)O)O)O)O
InChI	1/C15H18O8/c16-7-11(19)13(21)15(23)14(22)12(20)10(18)6-3-8-1-4-9(17)5-2-8/h1-2,4-5,11,13,15-17,19,21,23H,3,6-7H2
InChI_3D	1S/C15H18O8/c16-7-11(19)13(21)15(23)14(22)12(20)10(18)6-3-8-1-4-9(17)5-2-8/h1-2,4-5,11,13,15-17,19,21,23H,3,6-7H2/t11-,13-,15+/m1/s1
AuxInfo	1/0/N:1,2,7,3,4,8,11,5,6,9,13,10,15,12,14,19,18,16,21,17,23,20,22/E:(1,2)(4,5)/rA:41cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;;s10;s11;s12;s13s14;d9;d10;s6;s11;d12;s13;s14;s15;s1;s2;s3;s4;s7;s7;s8;s8;s11;s11;s13;s14;s15;s18;s19;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;.866,-3.5,0;4.3301,-6.5,0;.866,-4.5,0;3.4641,-6,0;1.7321,-5,0;2.5981,-5.5,0;-.866,-3.5,0;1.7321,-3,0;0,3.0104,0;5.1962,-7,0;0,-5,0;2.9641,-6.866,0;1.2321,-5.866,0;3.0981,-4.634,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;4.5801,-6.067,0;4.0801,-6.933,0;3.7141,-5.567,0;1.9821,-4.567,0;2.3481,-5.933,0;-.433,3.2604,0;5.6292,-6.75,0;3.2141,-7.299,0;.7321,-5.866,0;3.5981,-4.634,0;
Duplicates	ChEBI190396_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t1.sdf