CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189579 (103774)

Formula C₅₆H₄₂O₁₂

MW 906.94

InChIKey SPRFPODGXUUTIB-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 -309.8337

PM7_Total_Energy_ev -10986.98683

PM7_Electronic_Energy_ev -142693.40989

PM7_Dipole_Debye 3.92326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 763.23

PM7_COSMO_Volue_cubic_ang 1049.37

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.6798088659298416

OPENEYE_Name 5-[(2~{R},3~{R})-4-[(~{E})-2-[(2~{R},3~{R})-3-[(2~{R},3~{R})-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-6-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)c8cc9c(c(c8)O)C(C(O9)c1ccc(cc1)O)c1cc(cc(c1)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)c3c(c1)O[C@H]([C@@H]3c1cc(O)cc(c1)O)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/c57-36-10-4-29(5-11-36)54-49(35-23-45(65)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H

InChI_3D 1S/C56H42O12/c57-36-10-4-29(5-11-36)54-49(35-23-45(65)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H/b3-1+/t49-,51-,52-,54+,55+,56+/m1/s1

AuxInfo 1/0/N:49,1,50,2,3,4,5,6,7,9,10,11,12,13,14,8,15,16,19,20,21,22,18,17,24,25,23,26,28,29,30,27,33,34,32,40,41,42,44,45,46,47,43,31,48,37,38,39,51,35,52,53,36,54,55,56,60,61,62,64,65,66,67,63,68,57,58,59/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(39,40)(41,42)(60,61)(62,63)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;d2;s3;d4;s5;d6;s7;;;;;;;;;;;;s1d15;d16;s2d3;s4d5;s6d7;s15;d17s18;d19s20;d21s22;s27;;s8d31;s17d36;s23d35;s9d10;s11d12;s13d14;s16d23;s19d24;d20s24;s21d25;d22s25;d18s36;s26;s27w49;s31s32;s33s35;s34s36;s28s51;s29s52;s30s53;s37s54;s38s56;s39s55;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;-6.2126,-.5482,0;-5.6798,1.103,0;8.5896,.4445,0;9.7468,-.8482,0;.868,1.5138,0;5.1223,3.3236,0;6.2834,2.0343,0;-7.1692,-.2395,0;-6.6365,1.4116,0;9.3385,1.1149,0;10.4957,-.1778,0;.868,-.4978,0;-1.7243,-3.0031,0;5.0788,-.6822,0;4.2063,-2.1934,0;-1.9445,1.7369,0;-3.6796,1.7361,0;8.4105,-4.3935,0;9.2848,-2.8948,0;-3.4693,-3.0117,0;-2.8128,3.2391,0;10.1456,-4.4012,0;;-1.7292,-2.0025,0;4.5862,1.6734,0;-5.4728,.1246,0;8.7975,-.5337,0;1.736,-.0012,0;4.2093,-1.1876,0;-2.8088,1.2339,0;8.412,-3.3935,0;-2.5942,-1.5008,0;5.9423,-2.1997,0;1.736,1.0058,0;5.9453,-1.1927,0;-3.4653,-2.006,0;6.0801,3.0187,0;-7.386,.7419,0;10.2954,.8072,0;-2.5944,-3.5077,0;-1.9421,2.7369,0;-3.686,2.7412,0;9.2728,-4.8999,0;10.156,-3.3961,0;5.0728,-2.6937,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.6938,-.3125,0;-2.8055,-.5161,0;6.8992,-2.5139,0;3.2858,.5023,0;-3.8073,-.4128,0;7.4936,-1.7009,0;2.6938,1.3169,0;6.904,-.8845,0;-4.215,-1.3335,0;6.8232,3.6879,0;-8.3377,1.049,0;11.0405,1.4742,0;-2.5894,-4.5077,0;-1.0755,3.236,0;-4.5523,3.2408,0;9.2669,-5.8999,0;11.0243,-2.9,0;5.0693,-3.6937,0;-.4337,1.2545,0;3.8996,2.8047,0;5.6397,.8725,0;-6.1069,-1.0369,0;-5.3085,1.4378,0;8.1143,.5997,0;9.8486,-1.3378,0;.868,2.0138,0;5.0169,3.8124,0;6.7585,1.8785,0;-7.5391,-.576,0;-6.74,1.9008,0;9.2346,1.604,0;10.9703,-.3351,0;.8677,-.9978,0;-1.2904,-3.2516,0;5.0803,-.1822,0;3.7729,-2.4427,0;-1.5113,1.4871,0;-4.1118,1.4846,0;7.9763,-4.6416,0;9.2856,-2.3948,0;-3.9018,-3.2626,0;-2.8116,3.7391,0;10.5767,-4.6544,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;-2.3083,-.4629,0;6.6944,-2.9701,0;3.6574,.1677,0;-3.7043,.0765,0;7.8642,-2.0365,0;6.7192,4.177,0;-8.7086,.7137,0;10.938,1.9635,0;-2.1552,-4.7556,0;-1.0751,3.736,0;-4.9852,2.9906,0;9.6984,-6.1525,0;11.0265,-2.4,0;5.5014,-3.9453,0;

Duplicates ChEBI189579

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189579.sdf

Formula	C₅₆H₄₂O₁₂
MW	906.94
InChIKey	SPRFPODGXUUTIB-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	-309.8337
PM7_Total_Energy_ev	-10986.98683
PM7_Electronic_Energy_ev	-142693.40989
PM7_Dipole_Debye	3.92326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	763.23
PM7_COSMO_Volue_cubic_ang	1049.37
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.6798088659298416
OPENEYE_Name	5-[(2~{R},3~{R})-4-[(~{E})-2-[(2~{R},3~{R})-3-[(2~{R},3~{R})-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-6-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)c8cc9c(c(c8)O)C(C(O9)c1ccc(cc1)O)c1cc(cc(c1)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)c3c(c1)O[C@H]([C@@H]3c1cc(O)cc(c1)O)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/c57-36-10-4-29(5-11-36)54-49(35-23-45(65)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H
InChI_3D	1S/C56H42O12/c57-36-10-4-29(5-11-36)54-49(35-23-45(65)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H/b3-1+/t49-,51-,52-,54+,55+,56+/m1/s1
AuxInfo	1/0/N:49,1,50,2,3,4,5,6,7,9,10,11,12,13,14,8,15,16,19,20,21,22,18,17,24,25,23,26,28,29,30,27,33,34,32,40,41,42,44,45,46,47,43,31,48,37,38,39,51,35,52,53,36,54,55,56,60,61,62,64,65,66,67,63,68,57,58,59/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)(39,40)(41,42)(60,61)(62,63)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1;d2;s3;d4;s5;d6;s7;;;;;;;;;;;;s1d15;d16;s2d3;s4d5;s6d7;s15;d17s18;d19s20;d21s22;s27;;s8d31;s17d36;s23d35;s9d10;s11d12;s13d14;s16d23;s19d24;d20s24;s21d25;d22s25;d18s36;s26;s27w49;s31s32;s33s35;s34s36;s28s51;s29s52;s30s53;s37s54;s38s56;s39s55;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;-6.2126,-.5482,0;-5.6798,1.103,0;8.5896,.4445,0;9.7468,-.8482,0;.868,1.5138,0;5.1223,3.3236,0;6.2834,2.0343,0;-7.1692,-.2395,0;-6.6365,1.4116,0;9.3385,1.1149,0;10.4957,-.1778,0;.868,-.4978,0;-1.7243,-3.0031,0;5.0788,-.6822,0;4.2063,-2.1934,0;-1.9445,1.7369,0;-3.6796,1.7361,0;8.4105,-4.3935,0;9.2848,-2.8948,0;-3.4693,-3.0117,0;-2.8128,3.2391,0;10.1456,-4.4012,0;;-1.7292,-2.0025,0;4.5862,1.6734,0;-5.4728,.1246,0;8.7975,-.5337,0;1.736,-.0012,0;4.2093,-1.1876,0;-2.8088,1.2339,0;8.412,-3.3935,0;-2.5942,-1.5008,0;5.9423,-2.1997,0;1.736,1.0058,0;5.9453,-1.1927,0;-3.4653,-2.006,0;6.0801,3.0187,0;-7.386,.7419,0;10.2954,.8072,0;-2.5944,-3.5077,0;-1.9421,2.7369,0;-3.686,2.7412,0;9.2728,-4.8999,0;10.156,-3.3961,0;5.0728,-2.6937,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.6938,-.3125,0;-2.8055,-.5161,0;6.8992,-2.5139,0;3.2858,.5023,0;-3.8073,-.4128,0;7.4936,-1.7009,0;2.6938,1.3169,0;6.904,-.8845,0;-4.215,-1.3335,0;6.8232,3.6879,0;-8.3377,1.049,0;11.0405,1.4742,0;-2.5894,-4.5077,0;-1.0755,3.236,0;-4.5523,3.2408,0;9.2669,-5.8999,0;11.0243,-2.9,0;5.0693,-3.6937,0;-.4337,1.2545,0;3.8996,2.8047,0;5.6397,.8725,0;-6.1069,-1.0369,0;-5.3085,1.4378,0;8.1143,.5997,0;9.8486,-1.3378,0;.868,2.0138,0;5.0169,3.8124,0;6.7585,1.8785,0;-7.5391,-.576,0;-6.74,1.9008,0;9.2346,1.604,0;10.9703,-.3351,0;.8677,-.9978,0;-1.2904,-3.2516,0;5.0803,-.1822,0;3.7729,-2.4427,0;-1.5113,1.4871,0;-4.1118,1.4846,0;7.9763,-4.6416,0;9.2856,-2.3948,0;-3.9018,-3.2626,0;-2.8116,3.7391,0;10.5767,-4.6544,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;-2.3083,-.4629,0;6.6944,-2.9701,0;3.6574,.1677,0;-3.7043,.0765,0;7.8642,-2.0365,0;6.7192,4.177,0;-8.7086,.7137,0;10.938,1.9635,0;-2.1552,-4.7556,0;-1.0751,3.736,0;-4.9852,2.9906,0;9.6984,-6.1525,0;11.0265,-2.4,0;5.5014,-3.9453,0;
Duplicates	ChEBI189579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189579.sdf