CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187555_s0 (101970)

Formula C₂₆H₃₄O₁₄

MW 570.55

InChIKey BXZHQIFYFLLPME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.42

logP -2.1021

PSA 217.97

MR 132.816

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -544.36874

PM7_Total_Energy_ev -7785.51784

PM7_Electronic_Energy_ev -79747.54596

PM7_Dipole_Debye 5.92858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 480.34

PM7_COSMO_Volue_cubic_ang 645.93

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.2718358573371247

OPENEYE_Name (2~{R})-2-(1-hydroxy-1-methyl-ethyl)-9-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one

SMILES c1c2c(c(c3c1CC(O3)C(C)(C)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)oc(=O)cc2

Canonical_SMILES O=c1ccc2c(o1)c(O[C@@H]1O[C@H](CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)c1c(c2)C[C@@H](O1)C(O)(C)C

InChI 1/C26H34O14/c1-9-15(28)17(30)19(32)24(36-9)35-8-12-16(29)18(31)20(33)25(37-12)40-23-21-10(4-5-14(27)39-21)6-11-7-13(26(2,3)34)38-22(11)23/h4-6,9,12-13,15-20,24-25,28-34H,7-8H2,1-3H3

InChI_3D 1S/C26H34O14/c1-9-15(28)17(30)19(32)24(36-9)35-8-12-16(29)18(31)20(33)25(37-12)40-23-21-10(4-5-14(27)39-21)6-11-7-13(26(2,3)34)38-22(11)23/h4-6,9,12-13,15-20,24-25,28-34H,7-8H2,1-3H3/t9-,12+,13+,15-,16+,17-,18-,19-,20-,24-,25-/m0/s1

AuxInfo 1/0/N:22,23,24,7,8,1,10,25,18,2,3,19,17,9,13,14,11,12,16,15,4,5,6,21,20,26,27,34,35,32,33,37,36,38,40,30,31,29,28,39/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;s3;;;s11;s12;s12;s11;s10;s13;s14;s15;s16;s18;;;s19;s17s23s24;d9;s4s9;s5s17;s18s21;s19s20;s11;s12;s13;s14;s15;s16;s26;s6s20;s21s25;s1;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s32;s33;s34;s35;s36;s37;s38;/rC:2.6096,-.5114,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;-2.2458,6.1584,0;4.8065,4.8651,0;-2.2594,5.1585,0;4.1682,5.6349,0;4.4645,3.9253,0;-1.3758,6.6516,0;5.0324,.4839,0;-1.3944,4.6466,0;3.1777,5.4632,0;3.474,3.7537,0;-.5107,6.1397,0;-.2894,3.2896,0;7.0042,.9017,0;7.0854,2.3136,0;1.4565,5.7789,0;6.3389,1.6482,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;-.5156,5.1345,0;2.8256,4.5217,0;-2.8281,7.8087,0;6.3204,3.9871,0;-3.9789,5.4843,0;5.688,6.5025,0;4.4625,2.9253,0;-.2378,7.9811,0;5.6735,2.3948,0;2.6085,3.2528,0;.4729,5.9593,0;2.609,-1.0114,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;-2.7392,6.0774,0;5.1294,5.2468,0;-2.436,4.6907,0;3.999,6.1054,0;4.9568,3.838,0;-1.6938,7.0375,0;5.4022,.1474,0;-1.7206,4.2677,0;3.1802,5.9632,0;3.6446,3.2837,0;-.3356,6.608,0;.0983,3.6053,0;-.6771,2.9738,0;.0264,2.9018,0;6.6309,.569,0;7.3775,1.2344,0;7.3369,.5284,0;7.4181,1.9403,0;6.7527,2.6868,0;7.4587,2.6462,0;1.5466,6.2707,0;1.3663,5.2871,0;-3.3196,7.9004,0;6.7539,4.2363,0;-4.3051,5.1054,0;5.6904,7.0025,0;4.029,2.6762,0;-.4042,8.4526,0;5.8304,2.8695,0;

Duplicates ChEBI187555_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187555_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187555_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187555_s0.sdf

Formula	C₂₆H₃₄O₁₄
MW	570.55
InChIKey	BXZHQIFYFLLPME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.42
logP	-2.1021
PSA	217.97
MR	132.816
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-544.36874
PM7_Total_Energy_ev	-7785.51784
PM7_Electronic_Energy_ev	-79747.54596
PM7_Dipole_Debye	5.92858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	480.34
PM7_COSMO_Volue_cubic_ang	645.93
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.2718358573371247
OPENEYE_Name	(2~{R})-2-(1-hydroxy-1-methyl-ethyl)-9-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES	c1c2c(c(c3c1CC(O3)C(C)(C)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)O)oc(=O)cc2
Canonical_SMILES	O=c1ccc2c(o1)c(O[C@@H]1O[C@H](CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)c1c(c2)C[C@@H](O1)C(O)(C)C
InChI	1/C26H34O14/c1-9-15(28)17(30)19(32)24(36-9)35-8-12-16(29)18(31)20(33)25(37-12)40-23-21-10(4-5-14(27)39-21)6-11-7-13(26(2,3)34)38-22(11)23/h4-6,9,12-13,15-20,24-25,28-34H,7-8H2,1-3H3
InChI_3D	1S/C26H34O14/c1-9-15(28)17(30)19(32)24(36-9)35-8-12-16(29)18(31)20(33)25(37-12)40-23-21-10(4-5-14(27)39-21)6-11-7-13(26(2,3)34)38-22(11)23/h4-6,9,12-13,15-20,24-25,28-34H,7-8H2,1-3H3/t9-,12+,13+,15-,16+,17-,18-,19-,20-,24-,25-/m0/s1
AuxInfo	1/0/N:22,23,24,7,8,1,10,25,18,2,3,19,17,9,13,14,11,12,16,15,4,5,6,21,20,26,27,34,35,32,33,37,36,38,40,30,31,29,28,39/E:(2,3)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;s3;;;s11;s12;s12;s11;s10;s13;s14;s15;s16;s18;;;s19;s17s23s24;d9;s4s9;s5s17;s18s21;s19s20;s11;s12;s13;s14;s15;s16;s26;s6s20;s21s25;s1;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s32;s33;s34;s35;s36;s37;s38;/rC:2.6096,-.5114,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;-2.2458,6.1584,0;4.8065,4.8651,0;-2.2594,5.1585,0;4.1682,5.6349,0;4.4645,3.9253,0;-1.3758,6.6516,0;5.0324,.4839,0;-1.3944,4.6466,0;3.1777,5.4632,0;3.474,3.7537,0;-.5107,6.1397,0;-.2894,3.2896,0;7.0042,.9017,0;7.0854,2.3136,0;1.4565,5.7789,0;6.3389,1.6482,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;-.5156,5.1345,0;2.8256,4.5217,0;-2.8281,7.8087,0;6.3204,3.9871,0;-3.9789,5.4843,0;5.688,6.5025,0;4.4625,2.9253,0;-.2378,7.9811,0;5.6735,2.3948,0;2.6085,3.2528,0;.4729,5.9593,0;2.609,-1.0114,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;-2.7392,6.0774,0;5.1294,5.2468,0;-2.436,4.6907,0;3.999,6.1054,0;4.9568,3.838,0;-1.6938,7.0375,0;5.4022,.1474,0;-1.7206,4.2677,0;3.1802,5.9632,0;3.6446,3.2837,0;-.3356,6.608,0;.0983,3.6053,0;-.6771,2.9738,0;.0264,2.9018,0;6.6309,.569,0;7.3775,1.2344,0;7.3369,.5284,0;7.4181,1.9403,0;6.7527,2.6868,0;7.4587,2.6462,0;1.5466,6.2707,0;1.3663,5.2871,0;-3.3196,7.9004,0;6.7539,4.2363,0;-4.3051,5.1054,0;5.6904,7.0025,0;4.029,2.6762,0;-.4042,8.4526,0;5.8304,2.8695,0;
Duplicates	ChEBI187555_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187555_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187555_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187555_s0.sdf