CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190396_t0 (104455)

Formula C₁₅H₁₈O₈

MW 326.3

InChIKey MBXDFASBTUWDHK-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 4

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.08

logP -2.0205

PSA 155.52

MR 78.414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.25452

PM7_Total_Energy_ev -4446.92599

PM7_Electronic_Energy_ev -29872.93013

PM7_Dipole_Debye 5.55014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -1.456

PM7_COSMO_Area_square_ang 333.79

PM7_COSMO_Volue_cubic_ang 372.56

PM7_Electron_Affinity_ev 1.456

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.4815

PM7_Electronigativity_ev 5.4815

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.732063377220221

OPENEYE_Name (~{E},5~{R},6~{S},7~{R},8~{R})-5,6,7,8,9-pentahydroxy-1-(4-hydroxyphenyl)non-1-ene-3,4-dione

SMILES c1cc(ccc1C=CC(=O)C(=O)C(C(C(C(CO)O)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@H](C(=O)C(=O)/C=C/c1ccc(cc1)O)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/h1-6,11,13-17,19,21-23H,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/h1-6,11,13-17,19,21-23H,7H2/b6-3+/t11-,13-,14+,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;w7;s8;s9;;s10;s11;s12;s13s14;d9;d10;s6;s11;s12;s13;s14;s15;s1;s2;s3;s4;s7;s8;s11;s11;s12;s13;s14;s15;s18;s19;s20;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;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-8,0;1.7321,-4,0;1.7321,-7,0;1.7321,-5,0;1.7321,-6,0;0,-3,0;2.5981,-2.5,0;0,3.0104,0;1.7321,-9,0;2.7321,-4,0;.7321,-7,0;.7321,-5,0;2.7321,-6,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-8,0;1.2321,-8,0;1.2321,-4,0;2.2321,-7,0;2.2321,-5,0;1.2321,-6,0;-.433,3.2604,0;2.1651,-9.25,0;2.9821,-3.567,0;.4821,-7.433,0;.4821,-4.567,0;2.9821,-6.433,0;

Duplicates ChEBI190396_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t0.sdf

Formula	C₁₅H₁₈O₈
MW	326.3
InChIKey	MBXDFASBTUWDHK-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	4
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.08
logP	-2.0205
PSA	155.52
MR	78.414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.25452
PM7_Total_Energy_ev	-4446.92599
PM7_Electronic_Energy_ev	-29872.93013
PM7_Dipole_Debye	5.55014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-1.456
PM7_COSMO_Area_square_ang	333.79
PM7_COSMO_Volue_cubic_ang	372.56
PM7_Electron_Affinity_ev	1.456
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.4815
PM7_Electronigativity_ev	5.4815
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.732063377220221
OPENEYE_Name	(~{E},5~{R},6~{S},7~{R},8~{R})-5,6,7,8,9-pentahydroxy-1-(4-hydroxyphenyl)non-1-ene-3,4-dione
SMILES	c1cc(ccc1C=CC(=O)C(=O)C(C(C(C(CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C(=O)C(=O)/C=C/c1ccc(cc1)O)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/h1-6,11,13-17,19,21-23H,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/h1-6,11,13-17,19,21-23H,7H2/b6-3+/t11-,13-,14+,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;w7;s8;s9;;s10;s11;s12;s13s14;d9;d10;s6;s11;s12;s13;s14;s15;s1;s2;s3;s4;s7;s8;s11;s11;s12;s13;s14;s15;s18;s19;s20;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;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-8,0;1.7321,-4,0;1.7321,-7,0;1.7321,-5,0;1.7321,-6,0;0,-3,0;2.5981,-2.5,0;0,3.0104,0;1.7321,-9,0;2.7321,-4,0;.7321,-7,0;.7321,-5,0;2.7321,-6,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-8,0;1.2321,-8,0;1.2321,-4,0;2.2321,-7,0;2.2321,-5,0;1.2321,-6,0;-.433,3.2604,0;2.1651,-9.25,0;2.9821,-3.567,0;.4821,-7.433,0;.4821,-4.567,0;2.9821,-6.433,0;
Duplicates	ChEBI190396_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190396_t0.sdf