CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185580_s0 (100196)

Formula C₅₆H₄₀O₁₁

MW 888.93

InChIKey NVANIZLINLDGBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 67

Number_Rings 11

Number_Bonds 117

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 7.54

logP 12.1132

PSA 193.44

MR 255.276

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.11109

PM7_Total_Energy_ev -10663.93202

PM7_Electronic_Energy_ev -141300.7896

PM7_Dipole_Debye 5.02165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 698.99

PM7_COSMO_Volue_cubic_ang 1033.26

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.9503207930859174

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

SMILES c1cc(cc(c1)O)C2c3c(cc(cc3OC2c4ccc(cc4)O)O)C=Cc5ccc6c(c5)c(c(o6)c7ccc(cc7)O)c8cc(cc9c8C(C(O9)c1ccc(cc1)O)c1cc(cc(c1)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](c1cccc(c1)O)[C@H](O2)c1ccc(cc1)O

InChI 1/C56H40O11/c57-36-13-7-30(8-14-36)54-50(33-2-1-3-39(60)21-33)49-34(22-42(63)27-47(49)66-54)6-4-29-5-19-46-44(20-29)52(56(65-46)32-11-17-38(59)18-12-32)45-26-43(64)28-48-53(45)51(35-23-40(61)25-41(62)24-35)55(67-48)31-9-15-37(58)16-10-31/h1-28,50-51,54-55,57-64H

InChI_3D 1S/C56H40O11/c57-36-13-7-30(8-14-36)54-50(33-2-1-3-39(60)21-33)49-34(22-42(63)27-47(49)66-54)6-4-29-5-19-46-44(20-29)52(56(65-46)32-11-17-38(59)18-12-32)45-26-43(64)28-48-53(45)51(35-23-40(61)25-41(62)24-35)55(67-48)31-9-15-37(58)16-10-31/h1-28,50-51,54-55,57-64H/b6-4+/t50-,51-,54+,55-/m0/s1

AuxInfo 1/0/N:1,5,11,51,4,52,6,7,8,9,2,3,14,15,16,17,12,13,10,18,21,20,22,23,26,19,25,24,31,33,34,28,35,32,36,43,44,42,45,48,49,47,46,27,29,39,41,40,38,53,54,30,37,55,56,50,61,62,60,63,66,67,65,64,57,59,58/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(23,24)(40,41)(61,62)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;;;;d4;s1;d2;s3;d6;s7;d8;s9;;;;;;;;;;s18;s2d3;d19;s27s29;s4d18;d20;s6d7;s8d9;s5d21;d22s23;s29;s32;s10d27;s24d37;s25d38;s12d13;s14d15;s16d17;d11s21;s19d24;s20d25;s22d26;d23s26;s28d30;s31;s32w51;s35s38;s36s37;s33s53;s34s54;s39s50;s40s56;s41s55;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;s26;s51;s52;s53;s54;s55;s56;s60;s61;s62;s63;s64;s65;s66;s67;/rC:-3.6814,2.7335,0;4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;-3.6751,1.7335,0;-6.2126,-.5482,0;-5.6798,1.103,0;7.5421,-3.8901,0;8.2489,-2.3056,0;.868,1.5138,0;-2.8126,3.2391,0;5.7884,1.3699,0;5.7886,-.3651,0;-7.1692,-.2395,0;-6.6365,1.4116,0;8.4602,-4.2996,0;9.1669,-2.715,0;.868,-.4978,0;2.5624,-2.7182,0;-1.7243,-3.0031,0;-1.94,1.7395,0;5.893,.6617,0;7.1835,-.4981,0;3.855,-3.8904,0;-3.4693,-3.0117,0;7.5427,1.1993,0;1.736,-.0012,0;4.2858,.5024,0;3.2345,-1.9769,0;2.6938,-.3125,0;;-1.7292,-2.0025,0;-5.4728,.1246,0;7.4411,-2.8952,0;-2.8088,1.2339,0;6.2001,-.29,0;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;-7.386,.7419,0;9.2772,-3.7141,0;-1.9375,2.7446,0;2.8727,-3.6749,0;-2.5944,-3.5077,0;6.5593,1.4074,0;7.8598,.2455,0;3.2858,.5023,0;-.8653,-.5013,0;-.8639,-1.5013,0;-2.8055,-.5161,0;5.0284,-1.5899,0;-3.8073,-.4128,0;5.8429,-2.1824,0;2.6938,1.3169,0;5.531,-3.1399,0;-4.215,-1.3335,0;8.0462,.5026,0;-8.3377,1.049,0;10.1905,-4.1214,0;-1.0731,3.2475,0;2.2009,-4.4157,0;-2.5894,-4.5077,0;6.0145,3.0704,0;9.5719,-.1168,0;-4.1156,2.9814,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;-4.1073,1.4821,0;-6.1069,-1.0369,0;-5.3085,1.4378,0;7.137,-4.1832,0;8.1962,-1.8084,0;.868,2.0138,0;-2.8157,3.7391,0;6.0371,1.8037,0;6.0373,-.7988,0;-7.5391,-.576,0;-6.74,1.9008,0;8.5106,-4.797,0;9.5707,-2.4202,0;.8677,-.9978,0;2.0735,-2.6132,0;-1.2904,-3.2516,0;-1.5069,1.4896,0;5.4038,.7652,0;7.3371,-.974,0;4.0093,-4.366,0;-3.9018,-3.2626,0;7.8758,1.5721,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-2.3083,-.4629,0;4.694,-1.2182,0;-3.7043,.0765,0;6.0932,-1.7495,0;8.2962,.9356,0;-8.7086,.7137,0;10.2424,-4.6187,0;-1.0748,3.7475,0;1.7122,-4.31,0;-2.1552,-4.7556,0;6.3482,3.4428,0;9.7268,-.5922,0;

Duplicates ChEBI185580_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185580_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185580_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185580_s0.sdf

Formula	C₅₆H₄₀O₁₁
MW	888.93
InChIKey	NVANIZLINLDGBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	67
Number_Rings	11
Number_Bonds	117
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	7.54
logP	12.1132
PSA	193.44
MR	255.276
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.11109
PM7_Total_Energy_ev	-10663.93202
PM7_Electronic_Energy_ev	-141300.7896
PM7_Dipole_Debye	5.02165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	698.99
PM7_COSMO_Volue_cubic_ang	1033.26
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.9503207930859174
OPENEYE_Name	5-[(2~{R},3~{S})-6-hydroxy-4-[5-[(~{E})-2-[(2~{S},3~{S})-6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]vinyl]-2-(4-hydroxyphenyl)benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol
SMILES	c1cc(cc(c1)O)C2c3c(cc(cc3OC2c4ccc(cc4)O)O)C=Cc5ccc6c(c5)c(c(o6)c7ccc(cc7)O)c8cc(cc9c8C(C(O9)c1ccc(cc1)O)c1cc(cc(c1)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](c1cccc(c1)O)[C@H](O2)c1ccc(cc1)O
InChI	1/C56H40O11/c57-36-13-7-30(8-14-36)54-50(33-2-1-3-39(60)21-33)49-34(22-42(63)27-47(49)66-54)6-4-29-5-19-46-44(20-29)52(56(65-46)32-11-17-38(59)18-12-32)45-26-43(64)28-48-53(45)51(35-23-40(61)25-41(62)24-35)55(67-48)31-9-15-37(58)16-10-31/h1-28,50-51,54-55,57-64H
InChI_3D	1S/C56H40O11/c57-36-13-7-30(8-14-36)54-50(33-2-1-3-39(60)21-33)49-34(22-42(63)27-47(49)66-54)6-4-29-5-19-46-44(20-29)52(56(65-46)32-11-17-38(59)18-12-32)45-26-43(64)28-48-53(45)51(35-23-40(61)25-41(62)24-35)55(67-48)31-9-15-37(58)16-10-31/h1-28,50-51,54-55,57-64H/b6-4+/t50-,51-,54+,55-/m0/s1
AuxInfo	1/0/N:1,5,11,51,4,52,6,7,8,9,2,3,14,15,16,17,12,13,10,18,21,20,22,23,26,19,25,24,31,33,34,28,35,32,36,43,44,42,45,48,49,47,46,27,29,39,41,40,38,53,54,30,37,55,56,50,61,62,60,63,66,67,65,64,57,59,58/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(23,24)(40,41)(61,62)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;;;;d4;s1;d2;s3;d6;s7;d8;s9;;;;;;;;;;s18;s2d3;d19;s27s29;s4d18;d20;s6d7;s8d9;s5d21;d22s23;s29;s32;s10d27;s24d37;s25d38;s12d13;s14d15;s16d17;d11s21;s19d24;s20d25;s22d26;d23s26;s28d30;s31;s32w51;s35s38;s36s37;s33s53;s34s54;s39s50;s40s56;s41s55;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;s26;s51;s52;s53;s54;s55;s56;s60;s61;s62;s63;s64;s65;s66;s67;/rC:-3.6814,2.7335,0;4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;-3.6751,1.7335,0;-6.2126,-.5482,0;-5.6798,1.103,0;7.5421,-3.8901,0;8.2489,-2.3056,0;.868,1.5138,0;-2.8126,3.2391,0;5.7884,1.3699,0;5.7886,-.3651,0;-7.1692,-.2395,0;-6.6365,1.4116,0;8.4602,-4.2996,0;9.1669,-2.715,0;.868,-.4978,0;2.5624,-2.7182,0;-1.7243,-3.0031,0;-1.94,1.7395,0;5.893,.6617,0;7.1835,-.4981,0;3.855,-3.8904,0;-3.4693,-3.0117,0;7.5427,1.1993,0;1.736,-.0012,0;4.2858,.5024,0;3.2345,-1.9769,0;2.6938,-.3125,0;;-1.7292,-2.0025,0;-5.4728,.1246,0;7.4411,-2.8952,0;-2.8088,1.2339,0;6.2001,-.29,0;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;-7.386,.7419,0;9.2772,-3.7141,0;-1.9375,2.7446,0;2.8727,-3.6749,0;-2.5944,-3.5077,0;6.5593,1.4074,0;7.8598,.2455,0;3.2858,.5023,0;-.8653,-.5013,0;-.8639,-1.5013,0;-2.8055,-.5161,0;5.0284,-1.5899,0;-3.8073,-.4128,0;5.8429,-2.1824,0;2.6938,1.3169,0;5.531,-3.1399,0;-4.215,-1.3335,0;8.0462,.5026,0;-8.3377,1.049,0;10.1905,-4.1214,0;-1.0731,3.2475,0;2.2009,-4.4157,0;-2.5894,-4.5077,0;6.0145,3.0704,0;9.5719,-.1168,0;-4.1156,2.9814,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;-4.1073,1.4821,0;-6.1069,-1.0369,0;-5.3085,1.4378,0;7.137,-4.1832,0;8.1962,-1.8084,0;.868,2.0138,0;-2.8157,3.7391,0;6.0371,1.8037,0;6.0373,-.7988,0;-7.5391,-.576,0;-6.74,1.9008,0;8.5106,-4.797,0;9.5707,-2.4202,0;.8677,-.9978,0;2.0735,-2.6132,0;-1.2904,-3.2516,0;-1.5069,1.4896,0;5.4038,.7652,0;7.3371,-.974,0;4.0093,-4.366,0;-3.9018,-3.2626,0;7.8758,1.5721,0;-1.2987,-.2519,0;-.4305,-1.7506,0;-2.3083,-.4629,0;4.694,-1.2182,0;-3.7043,.0765,0;6.0932,-1.7495,0;8.2962,.9356,0;-8.7086,.7137,0;10.2424,-4.6187,0;-1.0748,3.7475,0;1.7122,-4.31,0;-2.1552,-4.7556,0;6.3482,3.4428,0;9.7268,-.5922,0;
Duplicates	ChEBI185580_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185580_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185580_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185580_s0.sdf