CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186434_s0 (100965)

Formula C₅₆H₄₂O₁₀

MW 874.94

InChIKey GXIRUAWQIHWCJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 66

Number_Rings 11

Number_Bonds 118

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 3

XLogP3 0

XLogP 7.62

logP 11.593

PSA 169.3

MR 250.927

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.09187

PM7_Total_Energy_ev -10396.04638

PM7_Electronic_Energy_ev -140562.9192

PM7_Dipole_Debye 2.30924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 674.1

PM7_COSMO_Volue_cubic_ang 1035.83

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.573896154759079

OPENEYE_Name 5-[(2~{S},3~{S})-6-hydroxy-4-[(2~{S},3~{R})-5-[(~{E})-2-[(2~{S},3~{S})-6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydrobenzofuran-4-yl]vinyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol

SMILES c1ccc(cc1)C2C(c3c(cc(cc3O2)O)C=Cc4ccc5c(c4)C(C(O5)c6ccc(cc6)O)c7cc(cc8c7C(C(O8)c9ccc(cc9)O)c1cc(cc(c1)O)O)O)c1cccc(c1)O

Canonical_SMILES Oc1cc2O[C@@H]([C@H](c2c(c1)[C@@H]1c2cc(ccc2O[C@@H]1c1ccc(cc1)O)/C=C/c1cc(O)cc2c1[C@H](c1cccc(c1)O)[C@H](O2)c1ccccc1)c1cc(O)cc(c1)O)c1ccc(cc1)O

InChI 1/C56H42O10/c57-37-16-12-32(13-17-37)55-51(36-24-40(60)26-41(61)25-36)53-45(27-43(63)29-48(53)66-55)52-44-21-30(10-20-46(44)64-56(52)33-14-18-38(58)19-15-33)9-11-35-23-42(62)28-47-49(35)50(34-7-4-8-39(59)22-34)54(65-47)31-5-2-1-3-6-31/h1-29,50-52,54-63H

InChI_3D 1S/C56H42O10/c57-37-16-12-32(13-17-37)55-51(36-24-40(60)26-41(61)25-36)53-45(27-43(63)29-48(53)66-55)52-44-21-30(10-20-46(44)64-56(52)33-14-18-38(58)19-15-33)9-11-35-23-42(62)28-47-49(35)50(34-7-4-8-39(59)22-34)54(65-47)31-5-2-1-3-6-31/h1-29,50-52,54-63H/b11-9+/t50-,51-,52-,54+,55+,56+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,7,8,14,49,5,50,11,12,9,10,17,18,15,16,13,19,21,20,22,23,27,24,25,26,28,30,32,31,33,29,35,43,42,44,47,48,45,46,34,36,39,40,41,37,51,53,52,38,54,56,55,61,60,62,65,66,63,64,57,58,59/E:(2,3)(5,6)(12,13)(14,15)(16,17)(18,19)(24,25)(40,41)(60,61)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;;;;;d5;s4;d9;s10;d11;s12;;;;;;;;;;s5d19;d20;d6s7;s9d10;s11d12;s8d21;s19;d22s23;d24;s29;s36;s13d34;s25d37;s26d38;s15d16;s17d18;d14s21;s20d25;s24d26;s22d27;d23s27;s28;s29w49;s33s37;s34s36;s35s38;s30s51;s31s52;s32s53;s39s55;s40s54;s41s56;s42;s43;s44;s45;s46;s47;s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s49;s50;s51;s52;s53;s54;s55;s56;s60;s61;s62;s63;s64;s65;s66;/rC:-8.035,.366,0;-7.2952,1.0388,0;-7.8279,-.6123,0;-4.3304,2.3576,0;0,1.0058,0;-6.3385,.7302,0;-6.8713,-.921,0;-4.3241,1.3576,0;4.3754,2.6509,0;5.5364,1.3617,0;5.1847,-5.7989,0;3.4879,-6.1606,0;.868,1.5138,0;-3.4616,2.8631,0;5.1223,3.3236,0;6.2834,2.0343,0;5.3943,-6.782,0;3.6974,-7.1437,0;.868,-.4978,0;-2.3733,-3.379,0;-2.589,1.3635,0;1.0755,-3.2391,0;1.9415,-4.7426,0;5.0742,-.6843,0;-4.1182,-3.3877,0;5.9519,-2.1925,0;.2065,-4.7409,0;;-2.3781,-2.3784,0;-6.1217,-.2513,0;4.5862,1.6734,0;4.2326,-5.4932,0;-3.4578,.858,0;1.736,-.0012,0;1.9425,-3.7374,0;4.2093,-1.1876,0;-3.2432,-1.8767,0;4.2059,-2.1876,0;1.736,1.0058,0;-4.1143,-2.3819,0;5.0782,-2.6906,0;6.0801,3.0187,0;4.6517,-7.4594,0;-2.5865,2.3687,0;-3.2433,-3.8837,0;5.9455,-1.1868,0;.2075,-3.7357,0;1.0735,-5.2495,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;-3.4544,-.892,0;2.6938,-.3125,0;3.4577,-2.8618,0;-4.4563,-.7887,0;3.2858,.5023,0;3.8678,-3.7816,0;2.6938,1.3169,0;-4.8639,-1.7095,0;4.8692,-3.6758,0;6.8232,3.6879,0;4.8602,-8.4375,0;-1.7221,2.8716,0;-3.2384,-4.8836,0;6.8098,-.6838,0;-.6572,-3.2336,0;1.0725,-6.2495,0;-8.5108,.5195,0;-7.4008,1.5275,0;-8.1993,-.9471,0;-4.7646,2.6055,0;-.4337,1.2545,0;-5.9686,1.0666,0;-6.7678,-1.4102,0;-4.7563,1.1061,0;3.8996,2.8047,0;5.6397,.8725,0;5.5556,-5.4636,0;3.0125,-6.0057,0;.868,2.0138,0;-3.4647,3.3631,0;5.0169,3.8124,0;6.7585,1.8785,0;5.8704,-6.9349,0;3.325,-7.4774,0;.8677,-.9978,0;-1.9394,-3.6276,0;-2.1559,1.1137,0;1.076,-2.7391,0;2.375,-4.9918,0;5.0732,-.1843,0;-4.5508,-3.6385,0;6.385,-2.4423,0;-.2275,-4.9892,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;-2.9573,-.8388,0;2.4904,-.7693,0;3.1636,-2.4574,0;-4.3533,-.2994,0;3.6574,.1677,0;3.3923,-3.9364,0;6.7192,4.177,0;5.3358,-8.5917,0;-1.7238,3.3716,0;-2.8042,-5.1315,0;6.8081,-.1838,0;-.656,-2.7336,0;1.5053,-6.4999,0;

Duplicates ChEBI186434_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186434_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186434_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186434_s0.sdf

Formula	C₅₆H₄₂O₁₀
MW	874.94
InChIKey	GXIRUAWQIHWCJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	66
Number_Rings	11
Number_Bonds	118
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	3
XLogP3	0
XLogP	7.62
logP	11.593
PSA	169.3
MR	250.927
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.09187
PM7_Total_Energy_ev	-10396.04638
PM7_Electronic_Energy_ev	-140562.9192
PM7_Dipole_Debye	2.30924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	674.1
PM7_COSMO_Volue_cubic_ang	1035.83
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.573896154759079
OPENEYE_Name	5-[(2~{S},3~{S})-6-hydroxy-4-[(2~{S},3~{R})-5-[(~{E})-2-[(2~{S},3~{S})-6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydrobenzofuran-4-yl]vinyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol
SMILES	c1ccc(cc1)C2C(c3c(cc(cc3O2)O)C=Cc4ccc5c(c4)C(C(O5)c6ccc(cc6)O)c7cc(cc8c7C(C(O8)c9ccc(cc9)O)c1cc(cc(c1)O)O)O)c1cccc(c1)O
Canonical_SMILES	Oc1cc2O[C@@H]([C@H](c2c(c1)[C@@H]1c2cc(ccc2O[C@@H]1c1ccc(cc1)O)/C=C/c1cc(O)cc2c1[C@H](c1cccc(c1)O)[C@H](O2)c1ccccc1)c1cc(O)cc(c1)O)c1ccc(cc1)O
InChI	1/C56H42O10/c57-37-16-12-32(13-17-37)55-51(36-24-40(60)26-41(61)25-36)53-45(27-43(63)29-48(53)66-55)52-44-21-30(10-20-46(44)64-56(52)33-14-18-38(58)19-15-33)9-11-35-23-42(62)28-47-49(35)50(34-7-4-8-39(59)22-34)54(65-47)31-5-2-1-3-6-31/h1-29,50-52,54-63H
InChI_3D	1S/C56H42O10/c57-37-16-12-32(13-17-37)55-51(36-24-40(60)26-41(61)25-36)53-45(27-43(63)29-48(53)66-55)52-44-21-30(10-20-46(44)64-56(52)33-14-18-38(58)19-15-33)9-11-35-23-42(62)28-47-49(35)50(34-7-4-8-39(59)22-34)54(65-47)31-5-2-1-3-6-31/h1-29,50-52,54-63H/b11-9+/t50-,51-,52-,54+,55+,56+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,7,8,14,49,5,50,11,12,9,10,17,18,15,16,13,19,21,20,22,23,27,24,25,26,28,30,32,31,33,29,35,43,42,44,47,48,45,46,34,36,39,40,41,37,51,53,52,38,54,56,55,61,60,62,65,66,63,64,57,58,59/E:(2,3)(5,6)(12,13)(14,15)(16,17)(18,19)(24,25)(40,41)(60,61)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;;;;;d5;s4;d9;s10;d11;s12;;;;;;;;;;s5d19;d20;d6s7;s9d10;s11d12;s8d21;s19;d22s23;d24;s29;s36;s13d34;s25d37;s26d38;s15d16;s17d18;d14s21;s20d25;s24d26;s22d27;d23s27;s28;s29w49;s33s37;s34s36;s35s38;s30s51;s31s52;s32s53;s39s55;s40s54;s41s56;s42;s43;s44;s45;s46;s47;s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s49;s50;s51;s52;s53;s54;s55;s56;s60;s61;s62;s63;s64;s65;s66;/rC:-8.035,.366,0;-7.2952,1.0388,0;-7.8279,-.6123,0;-4.3304,2.3576,0;0,1.0058,0;-6.3385,.7302,0;-6.8713,-.921,0;-4.3241,1.3576,0;4.3754,2.6509,0;5.5364,1.3617,0;5.1847,-5.7989,0;3.4879,-6.1606,0;.868,1.5138,0;-3.4616,2.8631,0;5.1223,3.3236,0;6.2834,2.0343,0;5.3943,-6.782,0;3.6974,-7.1437,0;.868,-.4978,0;-2.3733,-3.379,0;-2.589,1.3635,0;1.0755,-3.2391,0;1.9415,-4.7426,0;5.0742,-.6843,0;-4.1182,-3.3877,0;5.9519,-2.1925,0;.2065,-4.7409,0;;-2.3781,-2.3784,0;-6.1217,-.2513,0;4.5862,1.6734,0;4.2326,-5.4932,0;-3.4578,.858,0;1.736,-.0012,0;1.9425,-3.7374,0;4.2093,-1.1876,0;-3.2432,-1.8767,0;4.2059,-2.1876,0;1.736,1.0058,0;-4.1143,-2.3819,0;5.0782,-2.6906,0;6.0801,3.0187,0;4.6517,-7.4594,0;-2.5865,2.3687,0;-3.2433,-3.8837,0;5.9455,-1.1868,0;.2075,-3.7357,0;1.0735,-5.2495,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;-3.4544,-.892,0;2.6938,-.3125,0;3.4577,-2.8618,0;-4.4563,-.7887,0;3.2858,.5023,0;3.8678,-3.7816,0;2.6938,1.3169,0;-4.8639,-1.7095,0;4.8692,-3.6758,0;6.8232,3.6879,0;4.8602,-8.4375,0;-1.7221,2.8716,0;-3.2384,-4.8836,0;6.8098,-.6838,0;-.6572,-3.2336,0;1.0725,-6.2495,0;-8.5108,.5195,0;-7.4008,1.5275,0;-8.1993,-.9471,0;-4.7646,2.6055,0;-.4337,1.2545,0;-5.9686,1.0666,0;-6.7678,-1.4102,0;-4.7563,1.1061,0;3.8996,2.8047,0;5.6397,.8725,0;5.5556,-5.4636,0;3.0125,-6.0057,0;.868,2.0138,0;-3.4647,3.3631,0;5.0169,3.8124,0;6.7585,1.8785,0;5.8704,-6.9349,0;3.325,-7.4774,0;.8677,-.9978,0;-1.9394,-3.6276,0;-2.1559,1.1137,0;1.076,-2.7391,0;2.375,-4.9918,0;5.0732,-.1843,0;-4.5508,-3.6385,0;6.385,-2.4423,0;-.2275,-4.9892,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;-2.9573,-.8388,0;2.4904,-.7693,0;3.1636,-2.4574,0;-4.3533,-.2994,0;3.6574,.1677,0;3.3923,-3.9364,0;6.7192,4.177,0;5.3358,-8.5917,0;-1.7238,3.3716,0;-2.8042,-5.1315,0;6.8081,-.1838,0;-.656,-2.7336,0;1.5053,-6.4999,0;
Duplicates	ChEBI186434_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186434_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186434_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186434_s0.sdf