CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190055_s0 (104154)

Formula C₅₆H₄₀O₁₂

MW 904.92

InChIKey RKYGXSRYQYKCPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 68

Number_Rings 11

Number_Bonds 118

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

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 6.65

logP 11.8188

PSA 213.67

MR 257.299

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.48077

PM7_Total_Energy_ev -10959.34967

PM7_Electronic_Energy_ev -146201.16613

PM7_Dipole_Debye 5.28126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 709.24

PM7_COSMO_Volue_cubic_ang 1048.78

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.0342314814814815

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

SMILES c1cc(ccc1c2c(c3cc(ccc3o2)C=Cc4cc(cc5c4C(C(O5)c6ccc(cc6)O)c7cc(cc(c7)O)O)O)c8cc(cc9c8C(C(O9)c1ccc(cc1)O)c1cc(cc(c1)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2c(c1c1cc(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/C56H40O12/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/h1-27,50-51,54-55,57-65H

InChI_3D 1S/C56H40O12/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/h1-27,50-51,54-55,57-65H/b3-1+/t50-,51-,54+,55-/m0/s1

AuxInfo 1/0/N:51,3,52,6,7,4,5,1,2,13,14,11,12,9,10,8,15,17,20,21,18,19,25,24,16,23,22,30,33,32,27,31,35,34,43,42,41,48,49,46,47,45,44,26,28,38,40,39,37,54,53,29,36,56,55,50,62,61,60,67,68,65,66,64,63,57,59,58/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:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3;d1;s2;d4;s5;d6;s7;;;;;;;;;;;;s15;s1d2;d16;s26s28;s3d15;d17;s4d5;s6d7;d18s19;d20s21;s28;s31;s8d26;s22d36;s23d37;s9d10;s11d12;s13d14;s16d22;s17d23;s18d24;d19s24;s20d25;d21s25;s27d29;s30;s31w51;s34s36;s35s37;s32s53;s33s54;s38s50;s39s55;s40s56;s41;s42;s43;s44;s45;s46;s47;s48;s49;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;s51;s52;s53;s54;s55;s56;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;7.5421,-3.8901,0;8.2489,-2.3056,0;-6.2126,-.5482,0;-5.6798,1.103,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;8.4602,-4.2996,0;9.1669,-2.715,0;-7.1692,-.2395,0;-6.6365,1.4116,0;.868,-.4978,0;2.5624,-2.7182,0;-1.7243,-3.0031,0;5.893,.6617,0;7.1835,-.4981,0;-1.9445,1.7369,0;-3.6796,1.7361,0;3.855,-3.8904,0;-3.4693,-3.0117,0;7.5427,1.1993,0;-2.8128,3.2391,0;1.736,-.0012,0;4.2858,.5024,0;3.2345,-1.9769,0;2.6938,-.3125,0;;-1.7292,-2.0025,0;7.4411,-2.8952,0;-5.4728,.1246,0;6.2001,-.29,0;-2.8088,1.2339,0;4.2134,-2.1815,0;-2.5942,-1.5008,0;1.736,1.0058,0;4.524,-3.1394,0;-3.4653,-2.006,0;6.2962,.5025,0;9.2772,-3.7141,0;-7.386,.7419,0;2.8727,-3.6749,0;-2.5944,-3.5077,0;6.5593,1.4074,0;7.8598,.2455,0;-1.9421,2.7369,0;-3.686,2.7412,0;3.2858,.5023,0;-.8653,-.5013,0;-.8639,-1.5013,0;5.0284,-1.5899,0;-2.8055,-.5161,0;5.8429,-2.1824,0;-3.8073,-.4128,0;2.6938,1.3169,0;5.531,-3.1399,0;-4.215,-1.3335,0;8.0462,.5026,0;10.1905,-4.1214,0;-8.3377,1.049,0;2.2009,-4.4157,0;-2.5894,-4.5077,0;6.0145,3.0704,0;9.5719,-.1168,0;-1.0755,3.236,0;-4.5523,3.2408,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;7.137,-4.1832,0;8.1962,-1.8084,0;-6.1069,-1.0369,0;-5.3085,1.4378,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;8.5106,-4.797,0;9.5707,-2.4202,0;-7.5391,-.576,0;-6.74,1.9008,0;.8677,-.9978,0;2.0735,-2.6132,0;-1.2904,-3.2516,0;5.4038,.7652,0;7.3371,-.974,0;-1.5113,1.4871,0;-4.1118,1.4846,0;4.0093,-4.366,0;-3.9018,-3.2626,0;7.8758,1.5721,0;-2.8116,3.7391,0;-1.2987,-.2519,0;-.4305,-1.7506,0;4.694,-1.2182,0;-2.3083,-.4629,0;6.0932,-1.7495,0;-3.7043,.0765,0;8.2962,.9356,0;10.2424,-4.6187,0;-8.7086,.7137,0;1.7122,-4.31,0;-2.1552,-4.7556,0;6.3482,3.4428,0;9.7268,-.5922,0;-1.0751,3.736,0;-4.9852,2.9906,0;

Duplicates ChEBI190055_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190055_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190055_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190055_s0.sdf

Formula	C₅₆H₄₀O₁₂
MW	904.92
InChIKey	RKYGXSRYQYKCPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	68
Number_Rings	11
Number_Bonds	118
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
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	6.65
logP	11.8188
PSA	213.67
MR	257.299
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.48077
PM7_Total_Energy_ev	-10959.34967
PM7_Electronic_Energy_ev	-146201.16613
PM7_Dipole_Debye	5.28126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	709.24
PM7_COSMO_Volue_cubic_ang	1048.78
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.0342314814814815
OPENEYE_Name	5-[(2~{S},3~{S})-4-[(~{E})-2-[3-[(2~{R},3~{S})-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2-(4-hydroxyphenyl)benzofuran-5-yl]vinyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol
SMILES	c1cc(ccc1c2c(c3cc(ccc3o2)C=Cc4cc(cc5c4C(C(O5)c6ccc(cc6)O)c7cc(cc(c7)O)O)O)c8cc(cc9c8C(C(O9)c1ccc(cc1)O)c1cc(cc(c1)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2c(c1c1cc(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/C56H40O12/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/h1-27,50-51,54-55,57-65H
InChI_3D	1S/C56H40O12/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/h1-27,50-51,54-55,57-65H/b3-1+/t50-,51-,54+,55-/m0/s1
AuxInfo	1/0/N:51,3,52,6,7,4,5,1,2,13,14,11,12,9,10,8,15,17,20,21,18,19,25,24,16,23,22,30,33,32,27,31,35,34,43,42,41,48,49,46,47,45,44,26,28,38,40,39,37,54,53,29,36,56,55,50,62,61,60,67,68,65,66,64,63,57,59,58/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:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d3;d1;s2;d4;s5;d6;s7;;;;;;;;;;;;s15;s1d2;d16;s26s28;s3d15;d17;s4d5;s6d7;d18s19;d20s21;s28;s31;s8d26;s22d36;s23d37;s9d10;s11d12;s13d14;s16d22;s17d23;s18d24;d19s24;s20d25;d21s25;s27d29;s30;s31w51;s34s36;s35s37;s32s53;s33s54;s38s50;s39s55;s40s56;s41;s42;s43;s44;s45;s46;s47;s48;s49;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;s51;s52;s53;s54;s55;s56;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;7.5421,-3.8901,0;8.2489,-2.3056,0;-6.2126,-.5482,0;-5.6798,1.103,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;8.4602,-4.2996,0;9.1669,-2.715,0;-7.1692,-.2395,0;-6.6365,1.4116,0;.868,-.4978,0;2.5624,-2.7182,0;-1.7243,-3.0031,0;5.893,.6617,0;7.1835,-.4981,0;-1.9445,1.7369,0;-3.6796,1.7361,0;3.855,-3.8904,0;-3.4693,-3.0117,0;7.5427,1.1993,0;-2.8128,3.2391,0;1.736,-.0012,0;4.2858,.5024,0;3.2345,-1.9769,0;2.6938,-.3125,0;;-1.7292,-2.0025,0;7.4411,-2.8952,0;-5.4728,.1246,0;6.2001,-.29,0;-2.8088,1.2339,0;4.2134,-2.1815,0;-2.5942,-1.5008,0;1.736,1.0058,0;4.524,-3.1394,0;-3.4653,-2.006,0;6.2962,.5025,0;9.2772,-3.7141,0;-7.386,.7419,0;2.8727,-3.6749,0;-2.5944,-3.5077,0;6.5593,1.4074,0;7.8598,.2455,0;-1.9421,2.7369,0;-3.686,2.7412,0;3.2858,.5023,0;-.8653,-.5013,0;-.8639,-1.5013,0;5.0284,-1.5899,0;-2.8055,-.5161,0;5.8429,-2.1824,0;-3.8073,-.4128,0;2.6938,1.3169,0;5.531,-3.1399,0;-4.215,-1.3335,0;8.0462,.5026,0;10.1905,-4.1214,0;-8.3377,1.049,0;2.2009,-4.4157,0;-2.5894,-4.5077,0;6.0145,3.0704,0;9.5719,-.1168,0;-1.0755,3.236,0;-4.5523,3.2408,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;7.137,-4.1832,0;8.1962,-1.8084,0;-6.1069,-1.0369,0;-5.3085,1.4378,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;8.5106,-4.797,0;9.5707,-2.4202,0;-7.5391,-.576,0;-6.74,1.9008,0;.8677,-.9978,0;2.0735,-2.6132,0;-1.2904,-3.2516,0;5.4038,.7652,0;7.3371,-.974,0;-1.5113,1.4871,0;-4.1118,1.4846,0;4.0093,-4.366,0;-3.9018,-3.2626,0;7.8758,1.5721,0;-2.8116,3.7391,0;-1.2987,-.2519,0;-.4305,-1.7506,0;4.694,-1.2182,0;-2.3083,-.4629,0;6.0932,-1.7495,0;-3.7043,.0765,0;8.2962,.9356,0;10.2424,-4.6187,0;-8.7086,.7137,0;1.7122,-4.31,0;-2.1552,-4.7556,0;6.3482,3.4428,0;9.7268,-.5922,0;-1.0751,3.736,0;-4.9852,2.9906,0;
Duplicates	ChEBI190055_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190055_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190055_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190055_s0.sdf