CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185374_s0 (100006)

Formula C₁₄H₁₆O₁₀

MW 344.27

InChIKey BSTDQIXKAVCPLC-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -1.5502

PSA 162.98

MR 74.4997

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.34905

PM7_Total_Energy_ev -4887.82718

PM7_Electronic_Energy_ev -33988.44449

PM7_Dipole_Debye 2.38175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 328.69

PM7_COSMO_Volue_cubic_ang 362.87

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 3.100460159844999

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxy-benzoyl)oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C14H16O10/c1-22-7-4-5(2-3-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C14H16O10/c1-22-7-4-5(2-3-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)/t8-,9-,10-,11-,14-/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,5,6,11,10,12,9,8,7,13,18,21,20,22,16,19,15,23,17,24/E:(19,20)/F:14,1,2,3,4,5,6,11,10,12,9,8,7,13,18,21,20,22,19,16,15,23,17,24/rA:40cCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s9;s10;s11;s12;;d7;d8;s9s13;s5;s8;s10;s11;s12;s6s14;s7s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s14;s18;s19;s20;s21;s22;/rC:.2805,4.9175,0;.6221,5.8573,0;1.9095,4.32,0;.9192,4.1479,0;1.6125,6.0294,0;2.2612,5.2617,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8873,4.6652,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;1.9541,6.9693,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.2464,5.4329,0;1.2132,2.441,0;-.2121,4.8319,0;.3011,6.2407,0;2.2288,3.9353,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5035,4.3448,0;4.2711,4.9857,0;4.2078,4.2814,0;1.6325,7.3521,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI185374_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185374_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185374_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185374_s0.sdf

Formula	C₁₄H₁₆O₁₀
MW	344.27
InChIKey	BSTDQIXKAVCPLC-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-1.5502
PSA	162.98
MR	74.4997
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.34905
PM7_Total_Energy_ev	-4887.82718
PM7_Electronic_Energy_ev	-33988.44449
PM7_Dipole_Debye	2.38175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	328.69
PM7_COSMO_Volue_cubic_ang	362.87
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	3.100460159844999
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxy-benzoyl)oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C14H16O10/c1-22-7-4-5(2-3-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C14H16O10/c1-22-7-4-5(2-3-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)/t8-,9-,10-,11-,14-/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,5,6,11,10,12,9,8,7,13,18,21,20,22,16,19,15,23,17,24/E:(19,20)/F:14,1,2,3,4,5,6,11,10,12,9,8,7,13,18,21,20,22,19,16,15,23,17,24/rA:40cCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s9;s10;s11;s12;;d7;d8;s9s13;s5;s8;s10;s11;s12;s6s14;s7s13;s1;s2;s3;s9;s10;s11;s12;s13;s14;s14;s14;s18;s19;s20;s21;s22;/rC:.2805,4.9175,0;.6221,5.8573,0;1.9095,4.32,0;.9192,4.1479,0;1.6125,6.0294,0;2.2612,5.2617,0;.5734,3.2096,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8873,4.6652,0;-.412,3.0398,0;-3.2346,1.9602,0;0,2.0104,0;1.9541,6.9693,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.2464,5.4329,0;1.2132,2.441,0;-.2121,4.8319,0;.3011,6.2407,0;2.2288,3.9353,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.5035,4.3448,0;4.2711,4.9857,0;4.2078,4.2814,0;1.6325,7.3521,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI185374_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185374_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185374_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185374_s0.sdf