CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192464 (106062)

Formula C₅₆H₄₂O₁₂

MW 906.94

InChIKey WZKKRZSJTLGPHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 68

Number_Rings 11

Number_Bonds 120

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.84

logP 11.0042

PSA 209.76

MR 254.973

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.49923

PM7_Total_Energy_ev -10986.92729

PM7_Electronic_Energy_ev -145371.25168

PM7_Dipole_Debye 4.57918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 723.7

PM7_COSMO_Volue_cubic_ang 1057.52

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.557785630153121

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

SMILES c1cc2c(cc1C=Cc3cc(cc4c3C(C(O4)c5ccc(cc5)O)c6cc(cc(c6)O)O)O)C(C(O2)c7ccc(cc7)O)c8cc(cc9c8C(C(O9)c1ccc(cc1)O)c1cc(cc(c1)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O

InChI 1/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H

InChI_3D 1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55+,56-/m0/s1

AuxInfo 1/0/N:49,1,50,4,5,6,7,2,3,11,12,13,14,9,10,8,15,16,17,18,19,20,24,25,21,22,23,26,29,30,28,27,32,33,41,42,40,45,46,47,48,43,44,31,34,37,38,39,35,52,53,51,36,55,56,54,61,62,60,65,66,67,68,63,64,57,58,59/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(38,39)(40,41)(60,61)(62,63)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;d2;s3;d4;s5;d6;s7;;;;;;;;;;;;s1d15;d16;s2d3;s4d5;s6d7;s15;d17s18;d19s20;d21;s27;s34;s8d31;s22d35;s23d36;s9d10;s11d12;s13d14;s16d22;s21d23;s17d24;d18s24;s19d25;d20s25;s26;s27w49;s31s34;s32s35;s33s36;s28s51;s29s52;s30s53;s37s54;s38s55;s39s56;s40;s41;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;s49;s50;s51;s52;s53;s54;s55;s56;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:0,1.0058,0;4.3754,2.6509,0;5.5364,1.3617,0;-6.8616,-.9241,0;-6.3288,.727,0;5.1847,-5.7989,0;3.4879,-6.1606,0;.868,1.5138,0;5.1223,3.3236,0;6.2834,2.0343,0;-7.8182,-.6155,0;-7.2854,1.0357,0;5.3943,-6.782,0;3.6974,-7.1437,0;.868,-.4978,0;-2.3733,-3.379,0;-2.5935,1.3609,0;-4.3286,1.3602,0;1.0755,-3.2391,0;1.9415,-4.7426,0;5.0742,-.6843,0;-4.1182,-3.3877,0;5.9519,-2.1925,0;-3.4618,2.8631,0;.2065,-4.7409,0;;-2.3781,-2.3784,0;4.5862,1.6734,0;-6.1217,-.2513,0;4.2326,-5.4932,0;1.736,-.0012,0;-3.4578,.858,0;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;-8.035,.366,0;4.6517,-7.4594,0;-3.2433,-3.8837,0;5.9455,-1.1868,0;-2.591,2.361,0;-4.335,2.3653,0;.2075,-3.7357,0;1.0735,-5.2495,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;2.6938,-.3125,0;-3.4544,-.892,0;3.4577,-2.8618,0;3.2858,.5023,0;-4.4563,-.7887,0;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;-8.9867,.6731,0;4.8602,-8.4375,0;-3.2384,-4.8836,0;6.8098,-.6838,0;-1.7245,2.8601,0;-5.2013,2.8649,0;-.6572,-3.2336,0;1.0725,-6.2495,0;-.4337,1.2545,0;3.8996,2.8047,0;5.6397,.8725,0;-6.7559,-1.4129,0;-5.9574,1.0618,0;5.5556,-5.4636,0;3.0125,-6.0057,0;.868,2.0138,0;5.0169,3.8124,0;6.7585,1.8785,0;-8.1881,-.9519,0;-7.389,1.5249,0;5.8704,-6.9349,0;3.325,-7.4774,0;.8677,-.9978,0;-1.9394,-3.6276,0;-2.1603,1.1111,0;-4.7607,1.1087,0;1.076,-2.7391,0;2.375,-4.9918,0;5.0732,-.1843,0;-4.5508,-3.6385,0;6.385,-2.4423,0;-3.4606,3.3631,0;-.2275,-4.9892,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;2.4904,-.7693,0;-2.9573,-.8388,0;3.1636,-2.4574,0;3.6574,.1677,0;-4.3533,-.2994,0;3.3923,-3.9364,0;6.7192,4.177,0;-9.3576,.3378,0;5.3358,-8.5917,0;-2.8042,-5.1315,0;6.8081,-.1838,0;-1.724,3.3601,0;-5.6341,2.6147,0;-.656,-2.7336,0;1.5053,-6.4999,0;

Duplicates ChEBI192464

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192464.sdf

Formula	C₅₆H₄₂O₁₂
MW	906.94
InChIKey	WZKKRZSJTLGPHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	68
Number_Rings	11
Number_Bonds	120
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.84
logP	11.0042
PSA	209.76
MR	254.973
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.49923
PM7_Total_Energy_ev	-10986.92729
PM7_Electronic_Energy_ev	-145371.25168
PM7_Dipole_Debye	4.57918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	723.7
PM7_COSMO_Volue_cubic_ang	1057.52
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.557785630153121
OPENEYE_Name	5-[(2~{S},3~{S})-4-[(~{E})-2-[(2~{R},3~{S})-3-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-5-yl]vinyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol
SMILES	c1cc2c(cc1C=Cc3cc(cc4c3C(C(O4)c5ccc(cc5)O)c6cc(cc(c6)O)O)O)C(C(O2)c7ccc(cc7)O)c8cc(cc9c8C(C(O9)c1ccc(cc1)O)c1cc(cc(c1)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O
InChI	1/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H
InChI_3D	1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55+,56-/m0/s1
AuxInfo	1/0/N:49,1,50,4,5,6,7,2,3,11,12,13,14,9,10,8,15,16,17,18,19,20,24,25,21,22,23,26,29,30,28,27,32,33,41,42,40,45,46,47,48,43,44,31,34,37,38,39,35,52,53,51,36,55,56,54,61,62,60,65,66,67,68,63,64,57,58,59/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(38,39)(40,41)(60,61)(62,63)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;d2;s3;d4;s5;d6;s7;;;;;;;;;;;;s1d15;d16;s2d3;s4d5;s6d7;s15;d17s18;d19s20;d21;s27;s34;s8d31;s22d35;s23d36;s9d10;s11d12;s13d14;s16d22;s21d23;s17d24;d18s24;s19d25;d20s25;s26;s27w49;s31s34;s32s35;s33s36;s28s51;s29s52;s30s53;s37s54;s38s55;s39s56;s40;s41;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;s49;s50;s51;s52;s53;s54;s55;s56;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:0,1.0058,0;4.3754,2.6509,0;5.5364,1.3617,0;-6.8616,-.9241,0;-6.3288,.727,0;5.1847,-5.7989,0;3.4879,-6.1606,0;.868,1.5138,0;5.1223,3.3236,0;6.2834,2.0343,0;-7.8182,-.6155,0;-7.2854,1.0357,0;5.3943,-6.782,0;3.6974,-7.1437,0;.868,-.4978,0;-2.3733,-3.379,0;-2.5935,1.3609,0;-4.3286,1.3602,0;1.0755,-3.2391,0;1.9415,-4.7426,0;5.0742,-.6843,0;-4.1182,-3.3877,0;5.9519,-2.1925,0;-3.4618,2.8631,0;.2065,-4.7409,0;;-2.3781,-2.3784,0;4.5862,1.6734,0;-6.1217,-.2513,0;4.2326,-5.4932,0;1.736,-.0012,0;-3.4578,.858,0;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;-8.035,.366,0;4.6517,-7.4594,0;-3.2433,-3.8837,0;5.9455,-1.1868,0;-2.591,2.361,0;-4.335,2.3653,0;.2075,-3.7357,0;1.0735,-5.2495,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;2.6938,-.3125,0;-3.4544,-.892,0;3.4577,-2.8618,0;3.2858,.5023,0;-4.4563,-.7887,0;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;-8.9867,.6731,0;4.8602,-8.4375,0;-3.2384,-4.8836,0;6.8098,-.6838,0;-1.7245,2.8601,0;-5.2013,2.8649,0;-.6572,-3.2336,0;1.0725,-6.2495,0;-.4337,1.2545,0;3.8996,2.8047,0;5.6397,.8725,0;-6.7559,-1.4129,0;-5.9574,1.0618,0;5.5556,-5.4636,0;3.0125,-6.0057,0;.868,2.0138,0;5.0169,3.8124,0;6.7585,1.8785,0;-8.1881,-.9519,0;-7.389,1.5249,0;5.8704,-6.9349,0;3.325,-7.4774,0;.8677,-.9978,0;-1.9394,-3.6276,0;-2.1603,1.1111,0;-4.7607,1.1087,0;1.076,-2.7391,0;2.375,-4.9918,0;5.0732,-.1843,0;-4.5508,-3.6385,0;6.385,-2.4423,0;-3.4606,3.3631,0;-.2275,-4.9892,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;2.4904,-.7693,0;-2.9573,-.8388,0;3.1636,-2.4574,0;3.6574,.1677,0;-4.3533,-.2994,0;3.3923,-3.9364,0;6.7192,4.177,0;-9.3576,.3378,0;5.3358,-8.5917,0;-2.8042,-5.1315,0;6.8081,-.1838,0;-1.724,3.3601,0;-5.6341,2.6147,0;-.656,-2.7336,0;1.5053,-6.4999,0;
Duplicates	ChEBI192464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192464.sdf