CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190832_s0 (104715)

Formula C₃₆H₃₆O₁₆

MW 724.67

InChIKey FOSLDXWNNCSSJU-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 21

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 16

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.63

logP 0.9638

PSA 287.52

MR 177.851

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -599.71644

PM7_Total_Energy_ev -9631.76581

PM7_Electronic_Energy_ev -114249.79663

PM7_Dipole_Debye 7.17769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 555.08

PM7_COSMO_Volue_cubic_ang 797.57

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.464516800757217

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[5-[(2~{S},3~{S})-8-[(1~{S},2~{S})-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-chroman-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)O)CC(C(c2ccc(cc2O)O)c3c4c(c(cc3O)O)CC(C(O4)c5ccc(c(c5)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)O)O

Canonical_SMILES Oc1cccc(c1)C[C@@H]([C@@H](c1ccc(cc1O)O)c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O

InChI 1/C36H36O16/c37-16-3-1-2-14(8-16)9-23(42)27(18-6-5-17(38)11-21(18)40)28-24(43)13-22(41)19-12-25(44)32(51-33(19)28)15-4-7-20(39)26(10-15)50-36-31(47)29(45)30(46)34(52-36)35(48)49/h1-8,10-11,13,23,25,27,29-32,34,36-47H,9,12H2,(H,48,49)/f/h48H

InChI_3D 1S/C36H36O16/c37-16-3-1-2-14(8-16)9-23(42)27(18-6-5-17(38)11-21(18)40)28-24(43)13-22(41)19-12-25(44)32(51-33(19)28)15-4-7-20(39)26(10-15)50-36-31(47)29(45)30(46)34(52-36)35(48)49/h1-8,10-11,13,23,25,27,29-32,34,36-47H,9,12H2,(H,48,49)/t23-,25-,27+,29-,30+,31-,32-,34+,36-/m0/s1

AuxInfo 1/1/N:1,3,5,2,7,4,6,9,34,8,10,26,11,14,12,18,19,15,13,20,23,22,36,24,29,21,35,16,31,30,32,27,17,28,25,33,40,41,42,44,43,51,45,47,49,48,50,37,46,52,38,39/E:(48,49)/F:1,3,5,2,7,4,6,9,34,8,10,26,11,14,12,18,19,15,13,20,23,22,36,24,29,21,35,16,31,30,32,27,17,28,25,33,40,41,42,44,43,51,45,47,49,48,50,46,37,52,38,39/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;d4;;;;;s2d8;;s3d9;s4;;d13s16;d5s9;s7d10;s6;s8d20;d11s13;s10d15;s11d16;;s13;s12;s25;s26s27;s28;s30;s31;s32;s14;s15s16;s34s35;d25;s17s27;s28s33;s18;s19;s20;s22;s23;s24;s25;s29;s30;s31;s32;s36;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s35;s36;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-3.6342,4.1319,0;3.4407,3.415,0;-2.6342,4.1279,0;-.0054,5.5135,0;-4.1378,3.2619,0;3.7812,4.3553,0;-.0058,6.5136,0;5.0705,2.8196,0;-2.6362,2.3928,0;1.7293,6.5192,0;;4.0803,2.6463,0;1.736,-.0012,0;-2.1326,3.2627,0;.8668,5.0138,0;.868,1.5138,0;1.7374,1.0057,0;-3.6413,2.3879,0;.8571,7.0189,0;4.7713,4.5286,0;5.421,3.7616,0;.868,-.4978,0;1.7386,5.5141,0;0,1.0057,0;8.6904,4.7522,0;2.6026,-.5032,0;3.4774,1.0034,0;8.6813,3.7522,0;3.4761,-.0036,0;9.0202,2.8059,0;8.3712,2.045,0;7.3868,2.2209,0;7.0479,3.1672,0;-1.1326,3.2631,0;.8674,3.2638,0;-.1326,3.2634,0;7.8289,5.26,0;2.6052,1.5109,0;7.6934,3.9377,0;-4.1423,1.5225,0;.8524,8.0189,0;5.1117,5.4689,0;.8675,-1.4978,0;2.6062,5.017,0;-.8675,1.5031,0;9.5609,5.2443,0;5.2002,.2965,0;10.1355,1.4573,0;7.7658,.4031,0;6.4012,2.0514,0;-.1323,2.2634,0;6.406,3.9341,0;-3.8831,4.5655,0;2.9482,3.3288,0;-2.3837,4.5606,0;-.438,5.2627,0;-4.6378,3.2639,0;3.4597,4.7382,0;-.4396,6.7621,0;5.3903,2.4352,0;-2.3854,1.9602,0;2.1607,6.7719,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;9.1743,3.8355,0;3.6456,-.474,0;9.4547,3.0532,0;8.8027,1.7924,0;7.3852,1.7209,0;6.614,2.9186,0;-1.1324,2.7631,0;-1.1328,3.7631,0;1.3674,3.264,0;-.1328,3.7634,0;-4.6423,1.523,0;1.2842,8.271,0;4.7897,5.8513,0;1.3004,-1.748,0;2.6079,4.517,0;-1.2998,1.2518,0;9.5655,5.7442,0;5.5207,-.0873,0;10.6285,1.5407,0;8.0856,.0187,0;6.2283,1.5823,0;.3008,2.0136,0;

Duplicates ChEBI190832_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190832_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190832_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190832_s0.sdf

Formula	C₃₆H₃₆O₁₆
MW	724.67
InChIKey	FOSLDXWNNCSSJU-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	21
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	16
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.63
logP	0.9638
PSA	287.52
MR	177.851
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-599.71644
PM7_Total_Energy_ev	-9631.76581
PM7_Electronic_Energy_ev	-114249.79663
PM7_Dipole_Debye	7.17769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	555.08
PM7_COSMO_Volue_cubic_ang	797.57
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.464516800757217
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[5-[(2~{S},3~{S})-8-[(1~{S},2~{S})-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(3-hydroxyphenyl)propyl]-3,5,7-trihydroxy-chroman-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)CC(C(c2ccc(cc2O)O)c3c4c(c(cc3O)O)CC(C(O4)c5ccc(c(c5)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)O)O
Canonical_SMILES	Oc1cccc(c1)C[C@@H]([C@@H](c1ccc(cc1O)O)c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O
InChI	1/C36H36O16/c37-16-3-1-2-14(8-16)9-23(42)27(18-6-5-17(38)11-21(18)40)28-24(43)13-22(41)19-12-25(44)32(51-33(19)28)15-4-7-20(39)26(10-15)50-36-31(47)29(45)30(46)34(52-36)35(48)49/h1-8,10-11,13,23,25,27,29-32,34,36-47H,9,12H2,(H,48,49)/f/h48H
InChI_3D	1S/C36H36O16/c37-16-3-1-2-14(8-16)9-23(42)27(18-6-5-17(38)11-21(18)40)28-24(43)13-22(41)19-12-25(44)32(51-33(19)28)15-4-7-20(39)26(10-15)50-36-31(47)29(45)30(46)34(52-36)35(48)49/h1-8,10-11,13,23,25,27,29-32,34,36-47H,9,12H2,(H,48,49)/t23-,25-,27+,29-,30+,31-,32-,34+,36-/m0/s1
AuxInfo	1/1/N:1,3,5,2,7,4,6,9,34,8,10,26,11,14,12,18,19,15,13,20,23,22,36,24,29,21,35,16,31,30,32,27,17,28,25,33,40,41,42,44,43,51,45,47,49,48,50,37,46,52,38,39/E:(48,49)/F:1,3,5,2,7,4,6,9,34,8,10,26,11,14,12,18,19,15,13,20,23,22,36,24,29,21,35,16,31,30,32,27,17,28,25,33,40,41,42,44,43,51,45,47,49,48,50,46,37,52,38,39/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;d4;;;;;s2d8;;s3d9;s4;;d13s16;d5s9;s7d10;s6;s8d20;d11s13;s10d15;s11d16;;s13;s12;s25;s26s27;s28;s30;s31;s32;s14;s15s16;s34s35;d25;s17s27;s28s33;s18;s19;s20;s22;s23;s24;s25;s29;s30;s31;s32;s36;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s35;s36;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-3.6342,4.1319,0;3.4407,3.415,0;-2.6342,4.1279,0;-.0054,5.5135,0;-4.1378,3.2619,0;3.7812,4.3553,0;-.0058,6.5136,0;5.0705,2.8196,0;-2.6362,2.3928,0;1.7293,6.5192,0;;4.0803,2.6463,0;1.736,-.0012,0;-2.1326,3.2627,0;.8668,5.0138,0;.868,1.5138,0;1.7374,1.0057,0;-3.6413,2.3879,0;.8571,7.0189,0;4.7713,4.5286,0;5.421,3.7616,0;.868,-.4978,0;1.7386,5.5141,0;0,1.0057,0;8.6904,4.7522,0;2.6026,-.5032,0;3.4774,1.0034,0;8.6813,3.7522,0;3.4761,-.0036,0;9.0202,2.8059,0;8.3712,2.045,0;7.3868,2.2209,0;7.0479,3.1672,0;-1.1326,3.2631,0;.8674,3.2638,0;-.1326,3.2634,0;7.8289,5.26,0;2.6052,1.5109,0;7.6934,3.9377,0;-4.1423,1.5225,0;.8524,8.0189,0;5.1117,5.4689,0;.8675,-1.4978,0;2.6062,5.017,0;-.8675,1.5031,0;9.5609,5.2443,0;5.2002,.2965,0;10.1355,1.4573,0;7.7658,.4031,0;6.4012,2.0514,0;-.1323,2.2634,0;6.406,3.9341,0;-3.8831,4.5655,0;2.9482,3.3288,0;-2.3837,4.5606,0;-.438,5.2627,0;-4.6378,3.2639,0;3.4597,4.7382,0;-.4396,6.7621,0;5.3903,2.4352,0;-2.3854,1.9602,0;2.1607,6.7719,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;9.1743,3.8355,0;3.6456,-.474,0;9.4547,3.0532,0;8.8027,1.7924,0;7.3852,1.7209,0;6.614,2.9186,0;-1.1324,2.7631,0;-1.1328,3.7631,0;1.3674,3.264,0;-.1328,3.7634,0;-4.6423,1.523,0;1.2842,8.271,0;4.7897,5.8513,0;1.3004,-1.748,0;2.6079,4.517,0;-1.2998,1.2518,0;9.5655,5.7442,0;5.5207,-.0873,0;10.6285,1.5407,0;8.0856,.0187,0;6.2283,1.5823,0;.3008,2.0136,0;
Duplicates	ChEBI190832_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190832_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190832_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190832_s0.sdf