CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190804_s0 (104691)

Formula C₂₃H₂₆O₁₃

MW 510.45

InChIKey KDOXXTHMQQQVIG-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.05

logP -0.0251

PSA 198.49

MR 119.823

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.50224

PM7_Total_Energy_ev -7012.63238

PM7_Electronic_Energy_ev -65609.53692

PM7_Dipole_Debye 6.023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 432.01

PM7_COSMO_Volue_cubic_ang 557.6

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.573318981122317

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(2~{S})-2-hydroxy-3-(4-methoxy-7-oxo-furo[3,2-g]chromen-9-yl)oxy-1,1-dimethyl-propoxy]tetrahydropyran-2-carboxylic acid

SMILES c1coc2c1c(c3c(c2OCC(C(C)(C)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)oc(=O)cc3)OC

Canonical_SMILES COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@@H](C(O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)(C)C)O

InChI 1/C23H26O13/c1-23(2,36-22-15(28)13(26)14(27)19(35-22)21(29)30)11(24)8-33-20-17-10(6-7-32-17)16(31-3)9-4-5-12(25)34-18(9)20/h4-7,11,13-15,19,22,24,26-28H,8H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H26O13/c1-23(2,36-22-15(28)13(26)14(27)19(35-22)21(29)30)11(24)8-33-20-17-10(6-7-32-17)16(31-3)9-4-5-12(25)34-18(9)20/h4-7,11,13-15,19,22,24,26-28H,8H2,1-3H3,(H,29,30)/t11-,13-,14+,15-,19+,22+/m0/s1

AuxInfo 1/1/N:18,19,20,9,10,1,2,21,4,3,22,11,15,14,16,7,5,6,13,8,12,17,23,33,24,31,30,32,25,29,34,26,35,27,28,36/E:(1,2)(29,30)/F:18,19,20,9,10,1,2,21,4,3,22,11,15,14,16,7,5,6,13,8,12,17,23,33,24,31,30,32,29,25,34,26,35,27,28,36/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;s12;s13;s14;s15;s16;;;;;s21;s18s19s22;d11;d12;s2s5;s6s11;s13s17;s12;s14;s15;s16;s22;s7s20;s8s21;s17s23;s1;s2;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s29;s30;s31;s32;s33;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;.7438,6.1987,0;2.4938,6.1902,0;2.3221,7.1806,0;3.0919,7.819,0;4.0317,7.4769,0;4.2033,6.4865,0;5.706,3.8899,0;6.0706,5.2563,0;3.474,-2.0124,0;3.474,3.7537,0;4.3396,4.2546,0;5.2051,4.7554,0;-.8597,1.5079,0;.2396,5.3352,0;4.4438,1.3027,0;.8737,1.5068,0;3.4353,5.8381,0;.2481,7.0672,0;1.4545,8.7004,0;3.9699,9.3328,0;5.7816,7.4735,0;4.8404,3.389,0;2.6085,-1.5114,0;2.6085,3.2528,0;4.7042,5.621,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;2.4036,5.6984,0;1.8516,7.0114,0;2.7102,8.1418,0;4.119,7.9692,0;4.6733,6.657,0;6.1387,4.1404,0;5.2732,3.6395,0;5.9564,3.4572,0;6.321,4.8236,0;5.8201,5.6891,0;6.5033,5.5068,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;3.2236,4.1864,0;3.7245,3.3209,0;4.0891,4.6873,0;-.2519,7.0696,0;.9545,8.7028,0;3.7207,9.7663,0;6.0325,7.906,0;4.5909,2.9558,0;

Duplicates ChEBI190804_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190804_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190804_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190804_s0.sdf

Formula	C₂₃H₂₆O₁₃
MW	510.45
InChIKey	KDOXXTHMQQQVIG-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.05
logP	-0.0251
PSA	198.49
MR	119.823
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.50224
PM7_Total_Energy_ev	-7012.63238
PM7_Electronic_Energy_ev	-65609.53692
PM7_Dipole_Debye	6.023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	432.01
PM7_COSMO_Volue_cubic_ang	557.6
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.573318981122317
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[(2~{S})-2-hydroxy-3-(4-methoxy-7-oxo-furo[3,2-g]chromen-9-yl)oxy-1,1-dimethyl-propoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1coc2c1c(c3c(c2OCC(C(C)(C)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)oc(=O)cc3)OC
Canonical_SMILES	COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@@H](C(O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)(C)C)O
InChI	1/C23H26O13/c1-23(2,36-22-15(28)13(26)14(27)19(35-22)21(29)30)11(24)8-33-20-17-10(6-7-32-17)16(31-3)9-4-5-12(25)34-18(9)20/h4-7,11,13-15,19,22,24,26-28H,8H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H26O13/c1-23(2,36-22-15(28)13(26)14(27)19(35-22)21(29)30)11(24)8-33-20-17-10(6-7-32-17)16(31-3)9-4-5-12(25)34-18(9)20/h4-7,11,13-15,19,22,24,26-28H,8H2,1-3H3,(H,29,30)/t11-,13-,14+,15-,19+,22+/m0/s1
AuxInfo	1/1/N:18,19,20,9,10,1,2,21,4,3,22,11,15,14,16,7,5,6,13,8,12,17,23,33,24,31,30,32,25,29,34,26,35,27,28,36/E:(1,2)(29,30)/F:18,19,20,9,10,1,2,21,4,3,22,11,15,14,16,7,5,6,13,8,12,17,23,33,24,31,30,32,29,25,34,26,35,27,28,36/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s4;s3d4;s5d6;s4;d9;s10;;s12;s13;s14;s15;s16;;;;;s21;s18s19s22;d11;d12;s2s5;s6s11;s13s17;s12;s14;s15;s16;s22;s7s20;s8s21;s17s23;s1;s2;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s29;s30;s31;s32;s33;/rC:4.4354,-.3289,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;.7438,6.1987,0;2.4938,6.1902,0;2.3221,7.1806,0;3.0919,7.819,0;4.0317,7.4769,0;4.2033,6.4865,0;5.706,3.8899,0;6.0706,5.2563,0;3.474,-2.0124,0;3.474,3.7537,0;4.3396,4.2546,0;5.2051,4.7554,0;-.8597,1.5079,0;.2396,5.3352,0;4.4438,1.3027,0;.8737,1.5068,0;3.4353,5.8381,0;.2481,7.0672,0;1.4545,8.7004,0;3.9699,9.3328,0;5.7816,7.4735,0;4.8404,3.389,0;2.6085,-1.5114,0;2.6085,3.2528,0;4.7042,5.621,0;4.5875,-.8052,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;2.4036,5.6984,0;1.8516,7.0114,0;2.7102,8.1418,0;4.119,7.9692,0;4.6733,6.657,0;6.1387,4.1404,0;5.2732,3.6395,0;5.9564,3.4572,0;6.321,4.8236,0;5.8201,5.6891,0;6.5033,5.5068,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;3.2236,4.1864,0;3.7245,3.3209,0;4.0891,4.6873,0;-.2519,7.0696,0;.9545,8.7028,0;3.7207,9.7663,0;6.0325,7.906,0;4.5909,2.9558,0;
Duplicates	ChEBI190804_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190804_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190804_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190804_s0.sdf