CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190905_s0 (104788)

Formula C₁₃H₁₄O₁₀

MW 330.25

InChIKey UZHIESYOFIERQK-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.92

logP -1.8187

PSA 173.98

MR 70.6307

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.47954

PM7_Total_Energy_ev -4737.90376

PM7_Electronic_Energy_ev -33351.86791

PM7_Dipole_Debye 6.37553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 287.96

PM7_COSMO_Volue_cubic_ang 343.56

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -5.4405

PM7_Electronigativity_ev 5.4405

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 3.2487147678630226

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-(2-formyl-3,5-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(cc(c(c1O)C=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O

Canonical_SMILES O=Cc1c(cc(cc1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C13H14O10/c14-3-5-6(16)1-4(15)2-7(5)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h1-3,8-11,13,15-19H,(H,20,21)/f/h20H

InChI_3D 1S/C13H14O10/c14-3-5-6(16)1-4(15)2-7(5)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h1-3,8-11,13,15-19H,(H,20,21)/t8-,9-,10-,11-,13+/m0/s1

AuxInfo 1/1/N:1,2,7,4,3,5,6,11,10,12,9,8,13,14,17,18,21,20,22,15,19,23,16/E:(20,21)/F:1,2,7,4,3,5,6,11,10,12,9,8,13,14,17,18,21,20,22,19,15,23,16/rA:37cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s8;s9;s10;s11;s12;d7;d8;s9s13;s4;s5;s8;s10;s11;s12;s6s13;s1;s2;s7;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/rC:4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.9143,4.3224,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.2627,5.2597,0;-.5734,3.2096,0;0,2.0104,0;4.4778,1.2451,0;3.8894,4.6604,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.6727,3.037,0;2.6748,1.3724,0;1.4213,4.2389,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.9704,1.3307,0;3.5701,5.0452,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190905_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190905_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190905_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190905_s0.sdf

Formula	C₁₃H₁₄O₁₀
MW	330.25
InChIKey	UZHIESYOFIERQK-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.92
logP	-1.8187
PSA	173.98
MR	70.6307
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.47954
PM7_Total_Energy_ev	-4737.90376
PM7_Electronic_Energy_ev	-33351.86791
PM7_Dipole_Debye	6.37553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	287.96
PM7_COSMO_Volue_cubic_ang	343.56
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-5.4405
PM7_Electronigativity_ev	5.4405
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	3.2487147678630226
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(2-formyl-3,5-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(cc(c(c1O)C=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O
Canonical_SMILES	O=Cc1c(cc(cc1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C13H14O10/c14-3-5-6(16)1-4(15)2-7(5)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h1-3,8-11,13,15-19H,(H,20,21)/f/h20H
InChI_3D	1S/C13H14O10/c14-3-5-6(16)1-4(15)2-7(5)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h1-3,8-11,13,15-19H,(H,20,21)/t8-,9-,10-,11-,13+/m0/s1
AuxInfo	1/1/N:1,2,7,4,3,5,6,11,10,12,9,8,13,14,17,18,21,20,22,15,19,23,16/E:(20,21)/F:1,2,7,4,3,5,6,11,10,12,9,8,13,14,17,18,21,20,22,19,15,23,16/rA:37cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s8;s9;s10;s11;s12;d7;d8;s9s13;s4;s5;s8;s10;s11;s12;s6s13;s1;s2;s7;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;/rC:4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.9143,4.3224,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.2627,5.2597,0;-.5734,3.2096,0;0,2.0104,0;4.4778,1.2451,0;3.8894,4.6604,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.6727,3.037,0;2.6748,1.3724,0;1.4213,4.2389,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.9704,1.3307,0;3.5701,5.0452,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190905_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190905_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190905_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190905_s0.sdf