CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180800_s0 (96587)

Formula C₃₆H₃₄O₁₆

MW 722.65

InChIKey UXCVFZPWYWJMRX-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 16

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.18

logP 1.1492

PSA 276.52

MR 175.399

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -578.01508

PM7_Total_Energy_ev -9604.39964

PM7_Electronic_Energy_ev -110292.75566

PM7_Dipole_Debye 5.91958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 577.04

PM7_COSMO_Volue_cubic_ang 788.2

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.682702119213387

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

SMILES c1cc(cc(c1)O)C2C(C(c3ccc(cc3O2)O)c4c5c(c(cc4OC6C(C(C(C(O6)C(=O)O)O)O)O)O)CC(C(O5)c7ccc(c(c7)O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1cccc(c1)O

InChI 1/C36H34O16/c37-15-3-1-2-13(8-15)32-27(43)25(17-6-5-16(38)10-23(17)49-32)26-24(50-36-30(46)28(44)29(45)34(52-36)35(47)48)12-20(40)18-11-22(42)31(51-33(18)26)14-4-7-19(39)21(41)9-14/h1-10,12,22,25,27-32,34,36-46H,11H2,(H,47,48)/f/h47H

InChI_3D 1S/C36H34O16/c37-15-3-1-2-13(8-15)32-27(43)25(17-6-5-16(38)10-23(17)49-32)26-24(50-36-30(46)28(44)29(45)34(52-36)35(47)48)12-20(40)18-11-22(42)31(51-33(18)26)14-4-7-19(39)21(41)9-14/h1-10,12,22,25,27-32,34,36-46H,11H2,(H,47,48)/t22-,25+,27-,28-,29+,30-,31+,32+,34+,36-/m0/s1

AuxInfo 1/1/N:1,2,5,3,7,4,6,8,9,10,26,11,12,13,19,20,14,15,21,23,22,31,17,24,27,16,32,34,33,35,29,28,18,30,25,36,41,42,43,45,44,47,48,50,49,51,37,46,38,52,39,40/E:(47,48)/F:1,2,5,3,7,4,6,8,9,10,26,11,12,13,19,20,14,15,21,23,22,31,17,24,27,16,32,34,33,35,29,28,18,30,25,36,41,42,43,45,44,47,48,50,49,51,46,37,38,52,39,40/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;;s2d8;s3d9;s4;;;s10d14;d15s16;d5s8;s7d10;s6;s9d21;d11s15;s11d16;;s15;s14s16;s12;s13;s25;s26s29;s27s28;s30;s33;s34;s35;d25;s17s28;s18s29;s30s36;s19;s20;s21;s22;s23;s25;s31;s32;s33;s34;s35;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:5.1556,3.0519,0;4.807,2.1146,0;.5298,-2.0356,0;.868,-.4978,0;4.5127,3.8246,0;-.334,-1.5317,0;;3.179,2.7149,0;-.3402,-3.5369,0;.868,1.5138,0;5.3595,-2.4537,0;3.8219,1.9422,0;.5311,-3.0357,0;1.736,-.0012,0;4.0272,-3.5667,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;3.5211,3.66,0;0,1.0057,0;-1.2053,-2.0329,0;-1.2129,-3.038,0;5.0119,-3.392,0;4.7152,-1.6815,0;8.7775,-3.2946,0;3.6834,-4.5073,0;2.6026,-.5032,0;3.4774,1.0034,0;2.0465,-3.9109,0;7.6525,-1.9541,0;2.6926,-4.6833,0;3.4761,-.0036,0;8.524,-1.4532,0;8.523,-.4532,0;7.6593,.051,0;6.7879,-.4499,0;8.4355,-4.2344,0;2.6052,1.5109,0;2.3911,-2.9625,0;6.78,-1.4551,0;2.8815,4.4287,0;-.8675,1.5031,0;-2.0691,-1.529,0;-2.0797,-3.5366,0;5.6529,-4.1595,0;9.7623,-3.1209,0;1.1765,-5.5574,0;5.2002,.2965,0;10.2474,-1.1492,0;9.1262,1.1896,0;6.5383,1.3948,0;5.0627,-.7438,0;5.6485,3.136,0;5.1268,1.7303,0;.9632,-1.7863,0;.8677,-.9978,0;4.687,4.2932,0;-.3325,-1.0317,0;-.4327,-.2506,0;2.6865,2.6286,0;-.3396,-4.0369,0;.8678,2.0138,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;3.9696,.9156,0;1.7248,-4.2936,0;7.3319,-2.3378,0;2.8638,-5.1531,0;3.6456,-.474,0;8.6946,-1.9232,0;9.0153,-.5404,0;7.9822,.4328,0;6.6187,.0206,0;3.0544,4.8978,0;-1.2998,1.2518,0;-2.0668,-1.029,0;-2.5123,-3.286,0;5.4808,-4.629,0;10.0837,-3.5039,0;1.1762,-6.0574,0;5.3722,.7659,0;10.5688,-1.5322,0;9.6189,1.275,0;6.7107,1.8642,0;

Duplicates ChEBI180800_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180800_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180800_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180800_s0.sdf

Formula	C₃₆H₃₄O₁₆
MW	722.65
InChIKey	UXCVFZPWYWJMRX-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	16
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.18
logP	1.1492
PSA	276.52
MR	175.399
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-578.01508
PM7_Total_Energy_ev	-9604.39964
PM7_Electronic_Energy_ev	-110292.75566
PM7_Dipole_Debye	5.91958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	577.04
PM7_COSMO_Volue_cubic_ang	788.2
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.682702119213387
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(2~{R},3~{S})-8-[(2~{R},3~{S},4~{R})-3,7-dihydroxy-2-(3-hydroxyphenyl)chroman-4-yl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)C2C(C(c3ccc(cc3O2)O)c4c5c(c(cc4OC6C(C(C(C(O6)C(=O)O)O)O)O)O)CC(C(O5)c7ccc(c(c7)O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1cccc(c1)O
InChI	1/C36H34O16/c37-15-3-1-2-13(8-15)32-27(43)25(17-6-5-16(38)10-23(17)49-32)26-24(50-36-30(46)28(44)29(45)34(52-36)35(47)48)12-20(40)18-11-22(42)31(51-33(18)26)14-4-7-19(39)21(41)9-14/h1-10,12,22,25,27-32,34,36-46H,11H2,(H,47,48)/f/h47H
InChI_3D	1S/C36H34O16/c37-15-3-1-2-13(8-15)32-27(43)25(17-6-5-16(38)10-23(17)49-32)26-24(50-36-30(46)28(44)29(45)34(52-36)35(47)48)12-20(40)18-11-22(42)31(51-33(18)26)14-4-7-19(39)21(41)9-14/h1-10,12,22,25,27-32,34,36-46H,11H2,(H,47,48)/t22-,25+,27-,28-,29+,30-,31+,32+,34+,36-/m0/s1
AuxInfo	1/1/N:1,2,5,3,7,4,6,8,9,10,26,11,12,13,19,20,14,15,21,23,22,31,17,24,27,16,32,34,33,35,29,28,18,30,25,36,41,42,43,45,44,47,48,50,49,51,37,46,38,52,39,40/E:(47,48)/F:1,2,5,3,7,4,6,8,9,10,26,11,12,13,19,20,14,15,21,23,22,31,17,24,27,16,32,34,33,35,29,28,18,30,25,36,41,42,43,45,44,47,48,50,49,51,46,37,38,52,39,40/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;;s2d8;s3d9;s4;;;s10d14;d15s16;d5s8;s7d10;s6;s9d21;d11s15;s11d16;;s15;s14s16;s12;s13;s25;s26s29;s27s28;s30;s33;s34;s35;d25;s17s28;s18s29;s30s36;s19;s20;s21;s22;s23;s25;s31;s32;s33;s34;s35;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:5.1556,3.0519,0;4.807,2.1146,0;.5298,-2.0356,0;.868,-.4978,0;4.5127,3.8246,0;-.334,-1.5317,0;;3.179,2.7149,0;-.3402,-3.5369,0;.868,1.5138,0;5.3595,-2.4537,0;3.8219,1.9422,0;.5311,-3.0357,0;1.736,-.0012,0;4.0272,-3.5667,0;3.7232,-1.8474,0;1.7374,1.0057,0;3.3811,-2.7945,0;3.5211,3.66,0;0,1.0057,0;-1.2053,-2.0329,0;-1.2129,-3.038,0;5.0119,-3.392,0;4.7152,-1.6815,0;8.7775,-3.2946,0;3.6834,-4.5073,0;2.6026,-.5032,0;3.4774,1.0034,0;2.0465,-3.9109,0;7.6525,-1.9541,0;2.6926,-4.6833,0;3.4761,-.0036,0;8.524,-1.4532,0;8.523,-.4532,0;7.6593,.051,0;6.7879,-.4499,0;8.4355,-4.2344,0;2.6052,1.5109,0;2.3911,-2.9625,0;6.78,-1.4551,0;2.8815,4.4287,0;-.8675,1.5031,0;-2.0691,-1.529,0;-2.0797,-3.5366,0;5.6529,-4.1595,0;9.7623,-3.1209,0;1.1765,-5.5574,0;5.2002,.2965,0;10.2474,-1.1492,0;9.1262,1.1896,0;6.5383,1.3948,0;5.0627,-.7438,0;5.6485,3.136,0;5.1268,1.7303,0;.9632,-1.7863,0;.8677,-.9978,0;4.687,4.2932,0;-.3325,-1.0317,0;-.4327,-.2506,0;2.6865,2.6286,0;-.3396,-4.0369,0;.8678,2.0138,0;5.8522,-2.369,0;3.6836,-5.0073,0;4.1757,-4.5944,0;2.2803,-.8855,0;3.9696,.9156,0;1.7248,-4.2936,0;7.3319,-2.3378,0;2.8638,-5.1531,0;3.6456,-.474,0;8.6946,-1.9232,0;9.0153,-.5404,0;7.9822,.4328,0;6.6187,.0206,0;3.0544,4.8978,0;-1.2998,1.2518,0;-2.0668,-1.029,0;-2.5123,-3.286,0;5.4808,-4.629,0;10.0837,-3.5039,0;1.1762,-6.0574,0;5.3722,.7659,0;10.5688,-1.5322,0;9.6189,1.275,0;6.7107,1.8642,0;
Duplicates	ChEBI180800_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180800_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180800_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180800_s0.sdf