CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185937_s0 (100518)

Formula C₅₆H₄₂O₁₀

MW 874.94

InChIKey WBWRQEPGUKJRHU-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 7.84

logP 11.593

PSA 169.3

MR 250.927

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.91419

PM7_Total_Energy_ev -10395.72504

PM7_Electronic_Energy_ev -141032.49408

PM7_Dipole_Debye 3.39399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 674.95

PM7_COSMO_Volue_cubic_ang 1038.43

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.661402624560553

OPENEYE_Name 6-[(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-phenyl-2,3-dihydrobenzofuran-3-yl]benzene-1,2,4-triol

SMILES c1ccc(cc1)C2C(c3c(cc(cc3O2)O)C=Cc4ccc5c(c4)C(C(O5)c6ccc(cc6)O)c7cc(cc8c7C(C(O8)c9ccccc9)c1cc(cc(c1O)O)O)O)c1cccc(c1)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@@H]([C@H](O3)c1ccccc1)c1cc(O)cc(c1O)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cccc(c1)O)[C@H](O2)c1ccccc1

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

InChI_3D 1S/C56H42O10/c57-36-19-17-33(18-20-36)55-50(42-25-40(61)29-47-51(42)52(43-26-39(60)27-44(62)53(43)63)56(66-47)32-10-5-2-6-11-32)41-22-30(15-21-45(41)64-55)14-16-35-24-38(59)28-46-48(35)49(34-12-7-13-37(58)23-34)54(65-46)31-8-3-1-4-9-31/h1-29,49-50,52,54-63H/b16-14+/t49-,50-,52-,54+,55+,56+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,11,12,13,17,49,8,50,14,15,18,19,16,20,22,21,23,24,27,25,26,28,30,31,32,33,29,42,43,44,46,45,34,35,36,47,39,40,41,37,51,52,38,53,48,54,55,56,60,61,62,64,63,65,66,57,58,59/E:(3,4)(5,6)(8,9)(10,11)(17,18)(19,20)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;;;d8;s7;d14;s15;;;;;;;;;s8d20;d21;d9s10;d11s12;s14d15;s13d22;s20;d23;d24;s29;s35;s16d34;s25d37;s26d38;s18d19;d17s22;s21d25;s23d26;s24d27;s27;s36d47;s28;s29w49;s33s37;s34s35;s36s38;s30s51;s32s52;s31s53;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;4.6517,-7.4594,0;-7.2952,1.0388,0;-7.8279,-.6123,0;3.6995,-7.1537,0;5.3964,-6.792,0;-4.3304,2.3576,0;0,1.0058,0;-6.3385,.7302,0;-6.8713,-.921,0;3.49,-6.1706,0;5.1869,-5.8089,0;-4.3241,1.3576,0;4.3754,2.6509,0;5.5364,1.3617,0;.868,1.5138,0;-3.4616,2.8631,0;5.1223,3.3236,0;6.2834,2.0343,0;.868,-.4978,0;-2.3733,-3.379,0;-2.589,1.3635,0;5.0742,-.6843,0;1.946,-4.7426,0;-4.1182,-3.3877,0;5.9519,-2.1925,0;.211,-4.7485,0;;-2.3781,-2.3784,0;-6.1217,-.2513,0;4.2326,-5.4932,0;4.5862,1.6734,0;-3.4578,.858,0;1.736,-.0012,0;4.2093,-1.1876,0;1.9425,-3.7374,0;-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;-2.5865,2.3687,0;-3.2433,-3.8837,0;5.9455,-1.1868,0;1.0802,-5.2431,0;.2076,-3.7433,0;1.0733,-3.2327,0;-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;-1.7221,2.8716,0;-3.2384,-4.8836,0;6.8098,-.6838,0;1.0836,-6.2431,0;-.6616,-3.2488,0;1.0699,-2.2327,0;-8.5108,.5195,0;4.7559,-7.9484,0;-7.4008,1.5275,0;-8.1993,-.9471,0;3.3286,-7.489,0;5.8718,-6.9469,0;-4.7646,2.6055,0;-.4337,1.2545,0;-5.9686,1.0666,0;-6.7678,-1.4102,0;3.0139,-6.0178,0;5.5592,-5.4752,0;-4.7563,1.1061,0;3.8996,2.8047,0;5.6397,.8725,0;.868,2.0138,0;-3.4647,3.3631,0;5.0169,3.8124,0;6.7585,1.8785,0;.8677,-.9978,0;-1.9394,-3.6276,0;-2.1559,1.1137,0;5.0732,-.1843,0;2.3795,-4.9918,0;-4.5508,-3.6385,0;6.385,-2.4423,0;-.2208,-5.0006,0;-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;-1.7238,3.3716,0;-2.8042,-5.1315,0;6.8081,-.1838,0;.6514,-6.4945,0;-.6648,-2.7489,0;1.5021,-1.9812,0;

Duplicates ChEBI185937_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185937_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185937_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185937_s0.sdf

Formula	C₅₆H₄₂O₁₀
MW	874.94
InChIKey	WBWRQEPGUKJRHU-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	7.84
logP	11.593
PSA	169.3
MR	250.927
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.91419
PM7_Total_Energy_ev	-10395.72504
PM7_Electronic_Energy_ev	-141032.49408
PM7_Dipole_Debye	3.39399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	674.95
PM7_COSMO_Volue_cubic_ang	1038.43
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.661402624560553
OPENEYE_Name	6-[(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-phenyl-2,3-dihydrobenzofuran-3-yl]benzene-1,2,4-triol
SMILES	c1ccc(cc1)C2C(c3c(cc(cc3O2)O)C=Cc4ccc5c(c4)C(C(O5)c6ccc(cc6)O)c7cc(cc8c7C(C(O8)c9ccccc9)c1cc(cc(c1O)O)O)O)c1cccc(c1)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@@H]([C@H](O3)c1ccccc1)c1cc(O)cc(c1O)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cccc(c1)O)[C@H](O2)c1ccccc1
InChI	1/C56H42O10/c57-36-19-17-33(18-20-36)55-50(42-25-40(61)29-47-51(42)52(43-26-39(60)27-44(62)53(43)63)56(66-47)32-10-5-2-6-11-32)41-22-30(15-21-45(41)64-55)14-16-35-24-38(59)28-46-48(35)49(34-12-7-13-37(58)23-34)54(65-46)31-8-3-1-4-9-31/h1-29,49-50,52,54-63H
InChI_3D	1S/C56H42O10/c57-36-19-17-33(18-20-36)55-50(42-25-40(61)29-47-51(42)52(43-26-39(60)27-44(62)53(43)63)56(66-47)32-10-5-2-6-11-32)41-22-30(15-21-45(41)64-55)14-16-35-24-38(59)28-46-48(35)49(34-12-7-13-37(58)23-34)54(65-46)31-8-3-1-4-9-31/h1-29,49-50,52,54-63H/b16-14+/t49-,50-,52-,54+,55+,56+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,11,12,13,17,49,8,50,14,15,18,19,16,20,22,21,23,24,27,25,26,28,30,31,32,33,29,42,43,44,46,45,34,35,36,47,39,40,41,37,51,52,38,53,48,54,55,56,60,61,62,64,63,65,66,57,58,59/E:(3,4)(5,6)(8,9)(10,11)(17,18)(19,20)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;;;d8;s7;d14;s15;;;;;;;;;s8d20;d21;d9s10;d11s12;s14d15;s13d22;s20;d23;d24;s29;s35;s16d34;s25d37;s26d38;s18d19;d17s22;s21d25;s23d26;s24d27;s27;s36d47;s28;s29w49;s33s37;s34s35;s36s38;s30s51;s32s52;s31s53;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;4.6517,-7.4594,0;-7.2952,1.0388,0;-7.8279,-.6123,0;3.6995,-7.1537,0;5.3964,-6.792,0;-4.3304,2.3576,0;0,1.0058,0;-6.3385,.7302,0;-6.8713,-.921,0;3.49,-6.1706,0;5.1869,-5.8089,0;-4.3241,1.3576,0;4.3754,2.6509,0;5.5364,1.3617,0;.868,1.5138,0;-3.4616,2.8631,0;5.1223,3.3236,0;6.2834,2.0343,0;.868,-.4978,0;-2.3733,-3.379,0;-2.589,1.3635,0;5.0742,-.6843,0;1.946,-4.7426,0;-4.1182,-3.3877,0;5.9519,-2.1925,0;.211,-4.7485,0;;-2.3781,-2.3784,0;-6.1217,-.2513,0;4.2326,-5.4932,0;4.5862,1.6734,0;-3.4578,.858,0;1.736,-.0012,0;4.2093,-1.1876,0;1.9425,-3.7374,0;-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;-2.5865,2.3687,0;-3.2433,-3.8837,0;5.9455,-1.1868,0;1.0802,-5.2431,0;.2076,-3.7433,0;1.0733,-3.2327,0;-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;-1.7221,2.8716,0;-3.2384,-4.8836,0;6.8098,-.6838,0;1.0836,-6.2431,0;-.6616,-3.2488,0;1.0699,-2.2327,0;-8.5108,.5195,0;4.7559,-7.9484,0;-7.4008,1.5275,0;-8.1993,-.9471,0;3.3286,-7.489,0;5.8718,-6.9469,0;-4.7646,2.6055,0;-.4337,1.2545,0;-5.9686,1.0666,0;-6.7678,-1.4102,0;3.0139,-6.0178,0;5.5592,-5.4752,0;-4.7563,1.1061,0;3.8996,2.8047,0;5.6397,.8725,0;.868,2.0138,0;-3.4647,3.3631,0;5.0169,3.8124,0;6.7585,1.8785,0;.8677,-.9978,0;-1.9394,-3.6276,0;-2.1559,1.1137,0;5.0732,-.1843,0;2.3795,-4.9918,0;-4.5508,-3.6385,0;6.385,-2.4423,0;-.2208,-5.0006,0;-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;-1.7238,3.3716,0;-2.8042,-5.1315,0;6.8081,-.1838,0;.6514,-6.4945,0;-.6648,-2.7489,0;1.5021,-1.9812,0;
Duplicates	ChEBI185937_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185937_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185937_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185937_s0.sdf