CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185043_s0 (99715)

Formula C₅₆H₄₀O₁₃S

MW 952.98

InChIKey FHXVNRWMVRKZBL-UVBBRJRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 70

Number_Rings 11

Number_Bonds 120

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 7.3

logP 12.9644

PSA 224.96

MR 263.451

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.87618

PM7_Total_Energy_ev -11431.41136

PM7_Electronic_Energy_ev -156241.48505

PM7_Dipole_Debye 6.02543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 702.74

PM7_COSMO_Volue_cubic_ang 1090.55

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 3.3161667529107373

OPENEYE_Name [4-[3-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydrobenzofuran-4-yl]-5-[(~{E})-2-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydrobenzofuran-4-yl]vinyl]benzofuran-2-yl]phenyl] hydrogen sulfate

SMILES c1ccc(cc1)C2C(c3c(cc(cc3O2)O)c4c5cc(ccc5oc4c6ccc(cc6)OS(=O)(=O)O)C=Cc7cc(cc8c7C(C(O8)c9ccccc9)c1cc(cc(c1)O)O)O)c1cc(cc(c1)O)O

Canonical_SMILES Oc1cc(O)cc(c1)[C@H]1c2c(/C=C/c3ccc4c(c3)c(c(o4)c3ccc(cc3)OS(=O)(=O)O)c3cc(O)cc4c3[C@H](c3cc(O)cc(c3)O)[C@H](O4)c3ccccc3)cc(cc2O[C@@H]1c1ccccc1)O

InChI 1/C56H40O13S/c57-37-21-35(22-38(58)25-37)50-49-34(20-41(61)28-47(49)67-54(50)31-7-3-1-4-8-31)13-11-30-12-18-46-44(19-30)52(56(66-46)33-14-16-43(17-15-33)69-70(63,64)65)45-27-42(62)29-48-53(45)51(36-23-39(59)26-40(60)24-36)55(68-48)32-9-5-2-6-10-32/h1-29,50-51,54-55,57-62H,(H,63,64,65)/f/h63H

InChI_3D 1S/C56H40O13S/c57-37-21-35(22-38(58)25-37)50-49-34(20-41(61)28-47(49)67-54(50)31-7-3-1-4-8-31)13-11-30-12-18-46-44(19-30)52(56(66-46)33-14-16-43(17-15-33)69-70(63,64)65)45-27-42(62)29-48-53(45)51(36-23-39(59)26-40(60)24-36)55(68-48)32-9-5-2-6-10-32/h1-29,50-51,54-55,57-62H,(H,63,64,65)/b13-11+/t50-,51-,54+,55+/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,12,13,10,11,51,9,52,7,8,15,16,14,17,19,22,23,20,21,27,26,18,25,24,32,35,34,29,33,37,36,48,49,46,47,45,44,43,28,30,40,42,41,39,54,53,31,38,56,55,50,66,67,64,65,63,62,57,58,68,59,61,60,69,70/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(21,22)(23,24)(37,38)(39,40)(57,58)(59,60)(63,64,65)/F:2,1,5,6,3,4,12,13,10,11,51,9,52,7,8,15,16,14,17,19,22,23,20,21,27,26,18,25,24,32,35,34,29,33,37,36,48,49,46,47,45,44,43,28,30,40,42,41,39,54,53,31,38,56,55,50,66,67,64,65,63,62,68,57,58,59,61,60,69,70/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(21,22)(23,24)(37,38)(39,40)(57,58)(59,60)(64,65)/CRV:70.6/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d9;d7;s8;;;;;;;;;;;;s17;s7d8;d18;s28s30;s9d17;d19;d10s11;d12s13;d20s21;d22s23;s30;s33;s14d28;s24d38;s25d39;s15d16;s18d24;s19d25;s20d26;d21s26;s22d27;d23s27;s29d31;s32;s33w51;s36s38;s37s39;s34s53;s35s54;;;s40s50;s41s55;s42s56;s44;s45;s46;s47;s48;s49;;s43;d57d58s68s69;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;s51;s52;s53;s54;s55;s56;s62;s63;s64;s65;s66;s67;s68;/rC:-.6335,-6.9337,0;-8.684,-.0099,0;-1.1365,-6.0694,0;.3665,-6.9361,0;-7.9441,.6629,0;-8.4769,-.9883,0;5.5332,1.3699,0;5.5334,-.3651,0;0,1.0058,0;-.6344,-5.1986,0;.8686,-6.0653,0;-6.9875,.3542,0;-7.5203,-1.297,0;.868,1.5138,0;6.5384,1.37,0;6.5386,-.365,0;.868,-.4978,0;4.2139,-2.1816,0;-3.0223,-3.755,0;-.0925,-3.2531,0;.265,-1.5552,0;-3.2424,.985,0;-4.9776,.9842,0;3.857,-3.8897,0;-4.7672,-3.7636,0;-1.3841,-2.0945,0;-4.1108,2.4872,0;1.736,-.0012,0;5.0358,.5024,0;3.2345,-1.9769,0;2.6938,-.3125,0;;-3.0271,-2.7544,0;.3707,-5.1921,0;-6.7707,-.6273,0;.5774,-2.5106,0;-4.1068,.482,0;2.5628,-2.7177,0;-3.8922,-2.2527,0;1.736,1.0058,0;2.8744,-3.6753,0;-4.7633,-2.7579,0;7.0462,.5025,0;4.5252,-3.138,0;-3.8923,-4.2596,0;-1.0716,-3.0499,0;-.7173,-1.3423,0;-3.24,1.985,0;-4.984,1.9894,0;3.2858,.5023,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;1.5557,-2.7181,0;-4.1034,-1.268,0;1.2449,-3.6761,0;-5.1053,-1.1646,0;8.4301,1.8686,0;10.1622,.8687,0;2.6938,1.3169,0;2.0599,-4.2675,0;-5.5129,-2.0854,0;5.5041,-3.3426,0;-3.8874,-5.2596,0;-1.7383,-3.7952,0;-1.2612,.3211,0;-2.3735,2.4842,0;-5.8502,2.4889,0;9.7961,2.2347,0;8.7962,.5026,0;9.2961,1.3687,0;-.8833,-7.3669,0;-9.1598,.1436,0;-1.6365,-6.0704,0;.6161,-7.3693,0;-8.0498,1.1516,0;-8.8483,-1.3231,0;5.2826,1.8026,0;5.2827,-.7977,0;-.4337,1.2545,0;-.8859,-4.7665,0;1.3686,-6.0665,0;-6.6176,.6906,0;-7.4167,-1.7861,0;.868,2.0138,0;6.7871,1.8038,0;6.7873,-.7987,0;.8677,-.9978,0;4.5478,-1.8094,0;-2.5884,-4.0035,0;.0629,-3.7283,0;.6,-1.184,0;-2.8093,.7352,0;-5.4097,.7327,0;4.0118,-4.3652,0;-5.1997,-4.0145,0;-1.8736,-1.9929,0;-4.1095,2.9872,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;1.6077,-2.2208,0;-3.6062,-1.2147,0;.788,-3.473,0;-5.0023,-.6754,0;5.8373,-2.9699,0;-4.3192,-5.5117,0;-2.2277,-3.6929,0;-.9274,.6933,0;-2.373,2.9842,0;-6.2831,2.2387,0;9.5461,2.6677,0;

Duplicates ChEBI185043_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185043_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185043_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185043_s0.sdf

Formula	C₅₆H₄₀O₁₃S
MW	952.98
InChIKey	FHXVNRWMVRKZBL-UVBBRJRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	70
Number_Rings	11
Number_Bonds	120
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	7.3
logP	12.9644
PSA	224.96
MR	263.451
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.87618
PM7_Total_Energy_ev	-11431.41136
PM7_Electronic_Energy_ev	-156241.48505
PM7_Dipole_Debye	6.02543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	702.74
PM7_COSMO_Volue_cubic_ang	1090.55
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	3.3161667529107373
OPENEYE_Name	[4-[3-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydrobenzofuran-4-yl]-5-[(~{E})-2-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydrobenzofuran-4-yl]vinyl]benzofuran-2-yl]phenyl] hydrogen sulfate
SMILES	c1ccc(cc1)C2C(c3c(cc(cc3O2)O)c4c5cc(ccc5oc4c6ccc(cc6)OS(=O)(=O)O)C=Cc7cc(cc8c7C(C(O8)c9ccccc9)c1cc(cc(c1)O)O)O)c1cc(cc(c1)O)O
Canonical_SMILES	Oc1cc(O)cc(c1)[C@H]1c2c(/C=C/c3ccc4c(c3)c(c(o4)c3ccc(cc3)OS(=O)(=O)O)c3cc(O)cc4c3[C@H](c3cc(O)cc(c3)O)[C@H](O4)c3ccccc3)cc(cc2O[C@@H]1c1ccccc1)O
InChI	1/C56H40O13S/c57-37-21-35(22-38(58)25-37)50-49-34(20-41(61)28-47(49)67-54(50)31-7-3-1-4-8-31)13-11-30-12-18-46-44(19-30)52(56(66-46)33-14-16-43(17-15-33)69-70(63,64)65)45-27-42(62)29-48-53(45)51(36-23-39(59)26-40(60)24-36)55(68-48)32-9-5-2-6-10-32/h1-29,50-51,54-55,57-62H,(H,63,64,65)/f/h63H
InChI_3D	1S/C56H40O13S/c57-37-21-35(22-38(58)25-37)50-49-34(20-41(61)28-47(49)67-54(50)31-7-3-1-4-8-31)13-11-30-12-18-46-44(19-30)52(56(66-46)33-14-16-43(17-15-33)69-70(63,64)65)45-27-42(62)29-48-53(45)51(36-23-39(59)26-40(60)24-36)55(68-48)32-9-5-2-6-10-32/h1-29,50-51,54-55,57-62H,(H,63,64,65)/b13-11+/t50-,51-,54+,55+/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,12,13,10,11,51,9,52,7,8,15,16,14,17,19,22,23,20,21,27,26,18,25,24,32,35,34,29,33,37,36,48,49,46,47,45,44,43,28,30,40,42,41,39,54,53,31,38,56,55,50,66,67,64,65,63,62,57,58,68,59,61,60,69,70/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(21,22)(23,24)(37,38)(39,40)(57,58)(59,60)(63,64,65)/F:2,1,5,6,3,4,12,13,10,11,51,9,52,7,8,15,16,14,17,19,22,23,20,21,27,26,18,25,24,32,35,34,29,33,37,36,48,49,46,47,45,44,43,28,30,40,42,41,39,54,53,31,38,56,55,50,66,67,64,65,63,62,68,57,58,59,61,60,69,70/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(21,22)(23,24)(37,38)(39,40)(57,58)(59,60)(64,65)/CRV:70.6/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;s5;d6;d9;d7;s8;;;;;;;;;;;;s17;s7d8;d18;s28s30;s9d17;d19;d10s11;d12s13;d20s21;d22s23;s30;s33;s14d28;s24d38;s25d39;s15d16;s18d24;s19d25;s20d26;d21s26;s22d27;d23s27;s29d31;s32;s33w51;s36s38;s37s39;s34s53;s35s54;;;s40s50;s41s55;s42s56;s44;s45;s46;s47;s48;s49;;s43;d57d58s68s69;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;s51;s52;s53;s54;s55;s56;s62;s63;s64;s65;s66;s67;s68;/rC:-.6335,-6.9337,0;-8.684,-.0099,0;-1.1365,-6.0694,0;.3665,-6.9361,0;-7.9441,.6629,0;-8.4769,-.9883,0;5.5332,1.3699,0;5.5334,-.3651,0;0,1.0058,0;-.6344,-5.1986,0;.8686,-6.0653,0;-6.9875,.3542,0;-7.5203,-1.297,0;.868,1.5138,0;6.5384,1.37,0;6.5386,-.365,0;.868,-.4978,0;4.2139,-2.1816,0;-3.0223,-3.755,0;-.0925,-3.2531,0;.265,-1.5552,0;-3.2424,.985,0;-4.9776,.9842,0;3.857,-3.8897,0;-4.7672,-3.7636,0;-1.3841,-2.0945,0;-4.1108,2.4872,0;1.736,-.0012,0;5.0358,.5024,0;3.2345,-1.9769,0;2.6938,-.3125,0;;-3.0271,-2.7544,0;.3707,-5.1921,0;-6.7707,-.6273,0;.5774,-2.5106,0;-4.1068,.482,0;2.5628,-2.7177,0;-3.8922,-2.2527,0;1.736,1.0058,0;2.8744,-3.6753,0;-4.7633,-2.7579,0;7.0462,.5025,0;4.5252,-3.138,0;-3.8923,-4.2596,0;-1.0716,-3.0499,0;-.7173,-1.3423,0;-3.24,1.985,0;-4.984,1.9894,0;3.2858,.5023,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;1.5557,-2.7181,0;-4.1034,-1.268,0;1.2449,-3.6761,0;-5.1053,-1.1646,0;8.4301,1.8686,0;10.1622,.8687,0;2.6938,1.3169,0;2.0599,-4.2675,0;-5.5129,-2.0854,0;5.5041,-3.3426,0;-3.8874,-5.2596,0;-1.7383,-3.7952,0;-1.2612,.3211,0;-2.3735,2.4842,0;-5.8502,2.4889,0;9.7961,2.2347,0;8.7962,.5026,0;9.2961,1.3687,0;-.8833,-7.3669,0;-9.1598,.1436,0;-1.6365,-6.0704,0;.6161,-7.3693,0;-8.0498,1.1516,0;-8.8483,-1.3231,0;5.2826,1.8026,0;5.2827,-.7977,0;-.4337,1.2545,0;-.8859,-4.7665,0;1.3686,-6.0665,0;-6.6176,.6906,0;-7.4167,-1.7861,0;.868,2.0138,0;6.7871,1.8038,0;6.7873,-.7987,0;.8677,-.9978,0;4.5478,-1.8094,0;-2.5884,-4.0035,0;.0629,-3.7283,0;.6,-1.184,0;-2.8093,.7352,0;-5.4097,.7327,0;4.0118,-4.3652,0;-5.1997,-4.0145,0;-1.8736,-1.9929,0;-4.1095,2.9872,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;1.6077,-2.2208,0;-3.6062,-1.2147,0;.788,-3.473,0;-5.0023,-.6754,0;5.8373,-2.9699,0;-4.3192,-5.5117,0;-2.2277,-3.6929,0;-.9274,.6933,0;-2.373,2.9842,0;-6.2831,2.2387,0;9.5461,2.6677,0;
Duplicates	ChEBI185043_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185043_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185043_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185043_s0.sdf