CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186301_s0 (100846)

Formula C₃₆H₃₆O₁₅

MW 708.67

InChIKey AYEWGJVSRMQVAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 93

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.69

logP 1.0987

PSA 270.45

MR 175.286

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.41829

PM7_Total_Energy_ev -9336.81223

PM7_Electronic_Energy_ev -110428.34439

PM7_Dipole_Debye 5.20716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 557.94

PM7_COSMO_Volue_cubic_ang 771.88

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.914

PM7_Global_Hardness_ev 4.457

PM7_Global_Softness_ev 0.2243661655822302

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.11425

PM7_Electrophilicity_ev 2.420464998878169

OPENEYE_Name (2~{S},3~{R},4~{R})-2-(3-hydroxyphenyl)-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-4-[(2~{S},3~{R})-3,5,7-trihydroxy-2-(3-hydroxyphenyl)chroman-8-yl]chromane-3,5,7-triol

SMILES c1cc(cc(c1)O)C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(c(c5O)C6C(C(C(C(O6)CO)O)O)O)O)OC(C4O)c7cccc(c7)O)O2)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)[C@@H]([C@H]([C@@H](O2)c1cccc(c1)O)O)c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1cccc(c1)O)O

InChI 1/C36H36O15/c37-12-23-28(44)31(47)32(48)36(50-23)25-20(42)11-22-26(29(25)45)27(30(46)34(49-22)14-4-2-6-16(39)8-14)24-19(41)10-18(40)17-9-21(43)33(51-35(17)24)13-3-1-5-15(38)7-13/h1-8,10-11,21,23,27-28,30-34,36-48H,9,12H2

InChI_3D 1S/C36H36O15/c37-12-23-28(44)31(47)32(48)36(50-23)25-20(42)11-22-26(29(25)45)27(30(46)34(49-22)14-4-2-6-16(39)8-14)24-19(41)10-18(40)17-9-21(43)33(51-35(17)24)13-3-1-5-15(38)7-13/h1-8,10-11,21,23,27-28,30-34,36-48H,9,12H2/t21-,23-,27+,28-,30-,31-,32+,33+,34+,36-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,25,10,9,36,11,12,19,20,13,22,23,21,30,17,35,15,16,14,26,34,24,31,33,32,27,28,18,29,51,40,41,43,44,42,46,50,45,47,49,48,37,39,38/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;;;;;d9s14;d13s15;d5s7;d6s8;s9d16;d10s13;s10d15;d14s16;s13;s14s15;s11;s12;s16;s25s27;s26s28;s29;s32;s33;s34;s35;s17s28;s18s27;s29s35;s19;s20;s21;s22;s23;s24;s30;s31;s32;s33;s34;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:8.4487,1.7963,0;3.5228,3.6512,0;7.5821,1.2973,0;3.1823,2.7109,0;9.3172,1.2902,0;4.5129,3.8245,0;8.4436,-.2088,0;4.8121,2.1155,0;.868,1.5138,0;4.0252,-3.566,0;7.5751,.2973,0;3.8219,1.9422,0;5.3598,-2.4558,0;1.736,-.0012,0;3.7232,-1.8474,0;;1.7374,1.0057,0;4.7164,-1.6813,0;9.319,.285,0;5.1626,3.0576,0;0,1.0057,0;5.0108,-3.3929,0;3.3815,-2.7933,0;.868,-.4978,0;6.3469,-2.2868,0;2.6026,-.5032,0;6.0547,-.5693,0;3.4774,1.0034,0;-1.5143,-.8772,0;6.6983,-1.3438,0;3.4761,-.0036,0;-1.8576,.0676,0;-2.8428,.2389,0;-3.4883,-.525,0;-3.145,-1.4697,0;-3.1528,-3.2197,0;2.6052,1.5109,0;5.0598,-.7376,0;-2.1562,-1.6506,0;10.183,-.2185,0;6.1476,3.23,0;-.8675,1.5031,0;5.6504,-4.1615,0;2.3966,-2.9664,0;.8675,-1.4978,0;8.208,-2.2289,0;5.2002,.2965,0;-1.8601,1.8176,0;-4.3571,1.1161,0;-5.0051,-1.3977,0;-3.1572,-4.2197,0;8.45,2.2963,0;3.2013,4.0341,0;7.1501,1.5491,0;2.6898,2.6247,0;9.7505,1.5397,0;4.6831,4.2947,0;8.4401,-.7088,0;5.1319,1.7311,0;.8678,2.0138,0;3.8533,-4.0355,0;6.8388,-2.3769,0;6.344,-2.7868,0;2.2803,-.8855,0;5.8866,-.0984,0;3.9696,.9156,0;-1.1916,-1.2591,0;7.0219,-.9627,0;3.6456,-.474,0;-1.3652,.1546,0;-2.672,.7088,0;-3.8087,-.1412,0;-3.6376,-1.5553,0;-3.6527,-3.2175,0;-2.6528,-3.222,0;10.181,-.7185,0;6.3192,3.6996,0;-.869,2.0031,0;6.1432,-4.0767,0;2.2254,-3.4362,0;.4343,-1.7476,0;8.2046,-2.7289,0;5.3722,.7659,0;-2.2934,2.067,0;-4.3563,1.6161,0;-5.4377,-1.1471,0;-3.5913,-4.4678,0;

Duplicates ChEBI186301_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186301_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186301_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186301_s0.sdf

Formula	C₃₆H₃₆O₁₅
MW	708.67
InChIKey	AYEWGJVSRMQVAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	93
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.69
logP	1.0987
PSA	270.45
MR	175.286
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.41829
PM7_Total_Energy_ev	-9336.81223
PM7_Electronic_Energy_ev	-110428.34439
PM7_Dipole_Debye	5.20716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	557.94
PM7_COSMO_Volue_cubic_ang	771.88
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.914
PM7_Global_Hardness_ev	4.457
PM7_Global_Softness_ev	0.2243661655822302
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.11425
PM7_Electrophilicity_ev	2.420464998878169
OPENEYE_Name	(2~{S},3~{R},4~{R})-2-(3-hydroxyphenyl)-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-4-[(2~{S},3~{R})-3,5,7-trihydroxy-2-(3-hydroxyphenyl)chroman-8-yl]chromane-3,5,7-triol
SMILES	c1cc(cc(c1)O)C2C(Cc3c(c(c(cc3O)O)C4c5c(cc(c(c5O)C6C(C(C(C(O6)CO)O)O)O)O)OC(C4O)c7cccc(c7)O)O2)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)[C@@H]([C@H]([C@@H](O2)c1cccc(c1)O)O)c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1cccc(c1)O)O
InChI	1/C36H36O15/c37-12-23-28(44)31(47)32(48)36(50-23)25-20(42)11-22-26(29(25)45)27(30(46)34(49-22)14-4-2-6-16(39)8-14)24-19(41)10-18(40)17-9-21(43)33(51-35(17)24)13-3-1-5-15(38)7-13/h1-8,10-11,21,23,27-28,30-34,36-48H,9,12H2
InChI_3D	1S/C36H36O15/c37-12-23-28(44)31(47)32(48)36(50-23)25-20(42)11-22-26(29(25)45)27(30(46)34(49-22)14-4-2-6-16(39)8-14)24-19(41)10-18(40)17-9-21(43)33(51-35(17)24)13-3-1-5-15(38)7-13/h1-8,10-11,21,23,27-28,30-34,36-48H,9,12H2/t21-,23-,27+,28-,30-,31-,32+,33+,34+,36-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,25,10,9,36,11,12,19,20,13,22,23,21,30,17,35,15,16,14,26,34,24,31,33,32,27,28,18,29,51,40,41,43,44,42,46,50,45,47,49,48,37,39,38/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;s3d7;s4d8;;;;;d9s14;d13s15;d5s7;d6s8;s9d16;d10s13;s10d15;d14s16;s13;s14s15;s11;s12;s16;s25s27;s26s28;s29;s32;s33;s34;s35;s17s28;s18s27;s29s35;s19;s20;s21;s22;s23;s24;s30;s31;s32;s33;s34;s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:8.4487,1.7963,0;3.5228,3.6512,0;7.5821,1.2973,0;3.1823,2.7109,0;9.3172,1.2902,0;4.5129,3.8245,0;8.4436,-.2088,0;4.8121,2.1155,0;.868,1.5138,0;4.0252,-3.566,0;7.5751,.2973,0;3.8219,1.9422,0;5.3598,-2.4558,0;1.736,-.0012,0;3.7232,-1.8474,0;;1.7374,1.0057,0;4.7164,-1.6813,0;9.319,.285,0;5.1626,3.0576,0;0,1.0057,0;5.0108,-3.3929,0;3.3815,-2.7933,0;.868,-.4978,0;6.3469,-2.2868,0;2.6026,-.5032,0;6.0547,-.5693,0;3.4774,1.0034,0;-1.5143,-.8772,0;6.6983,-1.3438,0;3.4761,-.0036,0;-1.8576,.0676,0;-2.8428,.2389,0;-3.4883,-.525,0;-3.145,-1.4697,0;-3.1528,-3.2197,0;2.6052,1.5109,0;5.0598,-.7376,0;-2.1562,-1.6506,0;10.183,-.2185,0;6.1476,3.23,0;-.8675,1.5031,0;5.6504,-4.1615,0;2.3966,-2.9664,0;.8675,-1.4978,0;8.208,-2.2289,0;5.2002,.2965,0;-1.8601,1.8176,0;-4.3571,1.1161,0;-5.0051,-1.3977,0;-3.1572,-4.2197,0;8.45,2.2963,0;3.2013,4.0341,0;7.1501,1.5491,0;2.6898,2.6247,0;9.7505,1.5397,0;4.6831,4.2947,0;8.4401,-.7088,0;5.1319,1.7311,0;.8678,2.0138,0;3.8533,-4.0355,0;6.8388,-2.3769,0;6.344,-2.7868,0;2.2803,-.8855,0;5.8866,-.0984,0;3.9696,.9156,0;-1.1916,-1.2591,0;7.0219,-.9627,0;3.6456,-.474,0;-1.3652,.1546,0;-2.672,.7088,0;-3.8087,-.1412,0;-3.6376,-1.5553,0;-3.6527,-3.2175,0;-2.6528,-3.222,0;10.181,-.7185,0;6.3192,3.6996,0;-.869,2.0031,0;6.1432,-4.0767,0;2.2254,-3.4362,0;.4343,-1.7476,0;8.2046,-2.7289,0;5.3722,.7659,0;-2.2934,2.067,0;-4.3563,1.6161,0;-5.4377,-1.1471,0;-3.5913,-4.4678,0;
Duplicates	ChEBI186301_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186301_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186301_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186301_s0.sdf