CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190903_s0 (104787)

Formula C₂₆H₃₂O₁₆

MW 600.53

InChIKey WYVZOMJJWICDBC-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 16

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.74

logP -3.0374

PSA 255.27

MR 134.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -618.65209

PM7_Total_Energy_ev -8349.12092

PM7_Electronic_Energy_ev -82510.83977

PM7_Dipole_Debye 6.61435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 502.8

PM7_COSMO_Volue_cubic_ang 647.58

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.180364536899455

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[1-methyl-1-[(2~{R})-7-oxo-9-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-2-yl]ethoxy]tetrahydropyran-2-carboxylic acid

SMILES c1c2c(c(c3c1CC(O3)C(C)(C)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)oc(=O)cc2

Canonical_SMILES OC[C@@H]1O[C@H](Oc2c3O[C@H](Cc3cc3c2oc(=O)cc3)C(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)(C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C26H32O16/c1-26(2,42-25-18(34)15(31)16(32)21(40-25)23(35)36)11-6-9-5-8-3-4-12(28)39-19(8)22(20(9)38-11)41-24-17(33)14(30)13(29)10(7-27)37-24/h3-5,10-11,13-18,21,24-25,27,29-34H,6-7H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C26H32O16/c1-26(2,42-25-18(34)15(31)16(32)21(40-25)23(35)36)11-6-9-5-8-3-4-12(28)39-19(8)22(20(9)38-11)41-24-17(33)14(30)13(29)10(7-27)37-24/h3-5,10-11,13-18,21,24-25,27,29-34H,6-7H2,1-2H3,(H,35,36)/t10-,11+,13-,14-,15-,16+,17-,18-,21+,24+,25+/m0/s1

AuxInfo 1/1/N:23,24,7,8,1,11,25,2,3,20,19,9,16,15,14,13,18,17,4,5,12,6,10,22,21,26,40,27,37,36,35,34,39,38,28,33,32,30,29,31,41,42/E:(1,2)(35,36)/F:23,24,7,8,1,11,25,2,3,20,19,9,16,15,14,13,18,17,4,5,12,6,10,22,21,26,40,27,37,36,35,34,39,38,33,28,32,30,29,31,41,42/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;;s3;s10;s12;s13;;s15;s14;s15;s11;s16;s17;s18;;;s20;s19s23s24;d9;d10;s4s9;s5s19;s12s21;s20s22;s10;s13;s14;s15;s16;s17;s18;s25;s6s22;s21s26;s1;s7;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;s34;s35;s36;s37;s38;s39;s40;/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;9.262,1.7903,0;4.4354,-.3289,0;9.284,.7905,0;9.6521,-.1448,0;9.0271,-.9255,0;.4073,4.8606,0;1.044,5.6317,0;8.0376,-.7802,0;.7512,3.9216,0;5.0324,.4839,0;2.0348,5.462,0;7.6695,.1551,0;1.742,3.7519,0;5.6735,2.3948,0;7.0854,2.3136,0;3.7555,5.7812,0;6.3389,1.6482,0;-.8597,1.5079,0;8.3853,2.2712,0;.8737,1.5068,0;4.4438,1.3027,0;8.2908,.9453,0;2.3888,4.5213,0;10.1169,2.3092,0;10.8088,-1.4581,0;8.4729,-2.5854,0;-1.1048,3.9796,0;-.4775,6.4962,0;6.323,-1.1303,0;.7552,2.9216,0;4.7387,5.9636,0;2.6085,3.2528,0;7.0042,.9017,0;2.609,-1.0114,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;9.7742,.8891,0;10.0788,.1159,0;9.4662,-1.1646,0;.0836,5.2417,0;1.2123,6.1025,0;8.0516,-1.28,0;.2591,3.8333,0;5.4022,.1474,0;2.0313,5.962,0;7.2436,-.1068,0;1.5724,3.2816,0;6.0468,2.7275,0;5.3002,2.0621,0;5.3408,2.7681,0;7.4181,1.9403,0;6.7527,2.6868,0;7.4587,2.6462,0;3.6643,6.2728,0;3.8466,5.2896,0;10.1059,2.8091,0;11.2989,-1.3595,0;8.8045,-2.9597,0;-1.5388,4.2278,0;-.481,6.9962,0;6.1647,-1.6045,0;.3232,2.6699,0;4.9055,6.435,0;

Duplicates ChEBI190903_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190903_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190903_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190903_s0.sdf

Formula	C₂₆H₃₂O₁₆
MW	600.53
InChIKey	WYVZOMJJWICDBC-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	16
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.74
logP	-3.0374
PSA	255.27
MR	134.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-618.65209
PM7_Total_Energy_ev	-8349.12092
PM7_Electronic_Energy_ev	-82510.83977
PM7_Dipole_Debye	6.61435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	502.8
PM7_COSMO_Volue_cubic_ang	647.58
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.180364536899455
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[1-methyl-1-[(2~{R})-7-oxo-9-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-2-yl]ethoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(c(c3c1CC(O3)C(C)(C)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)oc(=O)cc2
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2c3O[C@H](Cc3cc3c2oc(=O)cc3)C(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C26H32O16/c1-26(2,42-25-18(34)15(31)16(32)21(40-25)23(35)36)11-6-9-5-8-3-4-12(28)39-19(8)22(20(9)38-11)41-24-17(33)14(30)13(29)10(7-27)37-24/h3-5,10-11,13-18,21,24-25,27,29-34H,6-7H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C26H32O16/c1-26(2,42-25-18(34)15(31)16(32)21(40-25)23(35)36)11-6-9-5-8-3-4-12(28)39-19(8)22(20(9)38-11)41-24-17(33)14(30)13(29)10(7-27)37-24/h3-5,10-11,13-18,21,24-25,27,29-34H,6-7H2,1-2H3,(H,35,36)/t10-,11+,13-,14-,15-,16+,17-,18-,21+,24+,25+/m0/s1
AuxInfo	1/1/N:23,24,7,8,1,11,25,2,3,20,19,9,16,15,14,13,18,17,4,5,12,6,10,22,21,26,40,27,37,36,35,34,39,38,28,33,32,30,29,31,41,42/E:(1,2)(35,36)/F:23,24,7,8,1,11,25,2,3,20,19,9,16,15,14,13,18,17,4,5,12,6,10,22,21,26,40,27,37,36,35,34,39,38,33,28,32,30,29,31,41,42/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;;s3;s10;s12;s13;;s15;s14;s15;s11;s16;s17;s18;;;s20;s19s23s24;d9;d10;s4s9;s5s19;s12s21;s20s22;s10;s13;s14;s15;s16;s17;s18;s25;s6s22;s21s26;s1;s7;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s33;s34;s35;s36;s37;s38;s39;s40;/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;9.262,1.7903,0;4.4354,-.3289,0;9.284,.7905,0;9.6521,-.1448,0;9.0271,-.9255,0;.4073,4.8606,0;1.044,5.6317,0;8.0376,-.7802,0;.7512,3.9216,0;5.0324,.4839,0;2.0348,5.462,0;7.6695,.1551,0;1.742,3.7519,0;5.6735,2.3948,0;7.0854,2.3136,0;3.7555,5.7812,0;6.3389,1.6482,0;-.8597,1.5079,0;8.3853,2.2712,0;.8737,1.5068,0;4.4438,1.3027,0;8.2908,.9453,0;2.3888,4.5213,0;10.1169,2.3092,0;10.8088,-1.4581,0;8.4729,-2.5854,0;-1.1048,3.9796,0;-.4775,6.4962,0;6.323,-1.1303,0;.7552,2.9216,0;4.7387,5.9636,0;2.6085,3.2528,0;7.0042,.9017,0;2.609,-1.0114,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;9.7742,.8891,0;10.0788,.1159,0;9.4662,-1.1646,0;.0836,5.2417,0;1.2123,6.1025,0;8.0516,-1.28,0;.2591,3.8333,0;5.4022,.1474,0;2.0313,5.962,0;7.2436,-.1068,0;1.5724,3.2816,0;6.0468,2.7275,0;5.3002,2.0621,0;5.3408,2.7681,0;7.4181,1.9403,0;6.7527,2.6868,0;7.4587,2.6462,0;3.6643,6.2728,0;3.8466,5.2896,0;10.1059,2.8091,0;11.2989,-1.3595,0;8.8045,-2.9597,0;-1.5388,4.2278,0;-.481,6.9962,0;6.1647,-1.6045,0;.3232,2.6699,0;4.9055,6.435,0;
Duplicates	ChEBI190903_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190903_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190903_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190903_s0.sdf