CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185081_s0 (99746)

Formula C₅₆H₄₀O₁₄S

MW 968.98

InChIKey JIFCBNCAAZGMAA-AMKSDXJBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 71

Number_Rings 11

Number_Bonds 121

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 6.41

logP 12.67

PSA 245.19

MR 265.474

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.63852

PM7_Total_Energy_ev -11726.87609

PM7_Electronic_Energy_ev -160757.26423

PM7_Dipole_Debye 5.17957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 705.74

PM7_COSMO_Volue_cubic_ang 1094.82

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.3317197478991596

OPENEYE_Name [4-[3-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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)C=Cc4ccc5c(c4)c(c(o5)c6ccc(cc6)OS(=O)(=O)O)c7cc(cc8c7C(C(O8)c9ccc(cc9)O)c1cc(cc(c1)O)O)O)c1cc(cc(c1)O)O

Canonical_SMILES Oc1cc2O[C@@H]([C@H](c2c(c1)c1c(oc2c1cc(/C=C/c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccccc1)cc2)c1ccc(cc1)OS(=O)(=O)O)c1cc(O)cc(c1)O)c1ccc(cc1)O

InChI 1/C56H40O14S/c57-36-13-9-31(10-14-36)55-51(35-22-39(60)25-40(61)23-35)53-45(26-42(63)28-48(53)69-55)52-44-18-29(7-17-46(44)67-56(52)32-11-15-43(16-12-32)70-71(64,65)66)6-8-33-19-41(62)27-47-49(33)50(34-20-37(58)24-38(59)21-34)54(68-47)30-4-2-1-3-5-30/h1-28,50-51,54-55,57-63H,(H,64,65,66)/f/h64H

InChI_3D 1S/C56H40O14S/c57-36-13-9-31(10-14-36)55-51(35-22-39(60)25-40(61)23-35)53-45(26-42(63)28-48(53)69-55)52-44-18-29(7-17-46(44)67-56(52)32-11-15-43(16-12-32)70-71(64,65)66)6-8-33-19-41(62)27-47-49(33)50(34-20-37(58)24-38(59)21-34)54(68-47)30-4-2-1-3-5-30/h1-28,50-51,54-55,57-63H,(H,64,65,66)/b8-6+/t50-,51-,54+,55+/m0/s1

AuxInfo 1/1/N:1,2,3,7,8,51,6,52,9,10,4,5,14,15,12,13,11,16,18,21,22,19,20,26,25,17,24,23,31,33,34,28,32,36,35,42,48,49,46,47,45,44,43,27,29,39,41,40,38,54,53,30,37,56,55,50,62,67,68,65,66,64,63,57,58,69,59,61,60,70,71/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(37,38)(39,40)(58,59)(60,61)(64,65,66)/F:1,2,3,7,8,51,6,52,9,10,4,5,14,15,12,13,11,16,18,21,22,19,20,26,25,17,24,23,31,33,34,28,32,36,35,42,48,49,46,47,45,44,43,27,29,39,41,40,38,54,53,30,37,56,55,50,62,67,68,65,66,64,63,69,57,58,59,61,60,70,71/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(37,38)(39,40)(58,59)(60,61)(65,66)/CRV:71.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;;;d6;d4;s5;d9;s10;;;;;;;;;;;;s16;s4d5;d17;s27s29;s6d16;d18;d7s8;s9d10;d19s20;d21s22;s29;s32;s11d27;s23d37;s24d38;s14d15;s12d13;s17d23;s18d24;s19d25;d20s25;s21d26;d22s26;s28d30;s31;s32w51;s35s37;s36s38;s34s53;s33s54;;;s39s50;s40s55;s41s56;s42;s44;s45;s46;s47;s48;s49;;s43;d57d58s69s70;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;s62;s63;s64;s65;s66;s67;s68;s69;/rC:-8.684,-.0099,0;-7.9441,.6629,0;-8.4769,-.9883,0;5.5332,1.3699,0;5.5334,-.3651,0;0,1.0058,0;-6.9875,.3542,0;-7.5203,-1.297,0;.8737,-6.0565,0;-.6293,-5.1898,0;.868,1.5138,0;6.5384,1.37,0;6.5386,-.365,0;.3716,-6.9273,0;-1.1314,-6.0606,0;.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;-6.7707,-.6273,0;.3707,-5.1921,0;.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;-.6335,-6.9337,0;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;-1.133,-7.8,0;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;-9.1598,.1436,0;-8.0498,1.1516,0;-8.8483,-1.3231,0;5.2826,1.8026,0;5.2827,-.7977,0;-.4337,1.2545,0;-6.6176,.6906,0;-7.4167,-1.7861,0;1.3737,-6.0555,0;-.8789,-4.7565,0;.868,2.0138,0;6.7871,1.8038,0;6.7873,-.7987,0;.6231,-7.3594,0;-1.6314,-6.0594,0;.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;-.8828,-8.2329,0;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 ChEBI185081_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185081_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185081_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185081_s0.sdf

Formula	C₅₆H₄₀O₁₄S
MW	968.98
InChIKey	JIFCBNCAAZGMAA-AMKSDXJBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	71
Number_Rings	11
Number_Bonds	121
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	6.41
logP	12.67
PSA	245.19
MR	265.474
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.63852
PM7_Total_Energy_ev	-11726.87609
PM7_Electronic_Energy_ev	-160757.26423
PM7_Dipole_Debye	5.17957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	705.74
PM7_COSMO_Volue_cubic_ang	1094.82
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.3317197478991596
OPENEYE_Name	[4-[3-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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)C=Cc4ccc5c(c4)c(c(o5)c6ccc(cc6)OS(=O)(=O)O)c7cc(cc8c7C(C(O8)c9ccc(cc9)O)c1cc(cc(c1)O)O)O)c1cc(cc(c1)O)O
Canonical_SMILES	Oc1cc2O[C@@H]([C@H](c2c(c1)c1c(oc2c1cc(/C=C/c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccccc1)cc2)c1ccc(cc1)OS(=O)(=O)O)c1cc(O)cc(c1)O)c1ccc(cc1)O
InChI	1/C56H40O14S/c57-36-13-9-31(10-14-36)55-51(35-22-39(60)25-40(61)23-35)53-45(26-42(63)28-48(53)69-55)52-44-18-29(7-17-46(44)67-56(52)32-11-15-43(16-12-32)70-71(64,65)66)6-8-33-19-41(62)27-47-49(33)50(34-20-37(58)24-38(59)21-34)54(68-47)30-4-2-1-3-5-30/h1-28,50-51,54-55,57-63H,(H,64,65,66)/f/h64H
InChI_3D	1S/C56H40O14S/c57-36-13-9-31(10-14-36)55-51(35-22-39(60)25-40(61)23-35)53-45(26-42(63)28-48(53)69-55)52-44-18-29(7-17-46(44)67-56(52)32-11-15-43(16-12-32)70-71(64,65)66)6-8-33-19-41(62)27-47-49(33)50(34-20-37(58)24-38(59)21-34)54(68-47)30-4-2-1-3-5-30/h1-28,50-51,54-55,57-63H,(H,64,65,66)/b8-6+/t50-,51-,54+,55+/m0/s1
AuxInfo	1/1/N:1,2,3,7,8,51,6,52,9,10,4,5,14,15,12,13,11,16,18,21,22,19,20,26,25,17,24,23,31,33,34,28,32,36,35,42,48,49,46,47,45,44,43,27,29,39,41,40,38,54,53,30,37,56,55,50,62,67,68,65,66,64,63,57,58,69,59,61,60,70,71/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(37,38)(39,40)(58,59)(60,61)(64,65,66)/F:1,2,3,7,8,51,6,52,9,10,4,5,14,15,12,13,11,16,18,21,22,19,20,26,25,17,24,23,31,33,34,28,32,36,35,42,48,49,46,47,45,44,43,27,29,39,41,40,38,54,53,30,37,56,55,50,62,67,68,65,66,64,63,69,57,58,59,61,60,70,71/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(37,38)(39,40)(58,59)(60,61)(65,66)/CRV:71.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;;;d6;d4;s5;d9;s10;;;;;;;;;;;;s16;s4d5;d17;s27s29;s6d16;d18;d7s8;s9d10;d19s20;d21s22;s29;s32;s11d27;s23d37;s24d38;s14d15;s12d13;s17d23;s18d24;s19d25;d20s25;s21d26;d22s26;s28d30;s31;s32w51;s35s37;s36s38;s34s53;s33s54;;;s39s50;s40s55;s41s56;s42;s44;s45;s46;s47;s48;s49;;s43;d57d58s69s70;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;s62;s63;s64;s65;s66;s67;s68;s69;/rC:-8.684,-.0099,0;-7.9441,.6629,0;-8.4769,-.9883,0;5.5332,1.3699,0;5.5334,-.3651,0;0,1.0058,0;-6.9875,.3542,0;-7.5203,-1.297,0;.8737,-6.0565,0;-.6293,-5.1898,0;.868,1.5138,0;6.5384,1.37,0;6.5386,-.365,0;.3716,-6.9273,0;-1.1314,-6.0606,0;.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;-6.7707,-.6273,0;.3707,-5.1921,0;.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;-.6335,-6.9337,0;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;-1.133,-7.8,0;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;-9.1598,.1436,0;-8.0498,1.1516,0;-8.8483,-1.3231,0;5.2826,1.8026,0;5.2827,-.7977,0;-.4337,1.2545,0;-6.6176,.6906,0;-7.4167,-1.7861,0;1.3737,-6.0555,0;-.8789,-4.7565,0;.868,2.0138,0;6.7871,1.8038,0;6.7873,-.7987,0;.6231,-7.3594,0;-1.6314,-6.0594,0;.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;-.8828,-8.2329,0;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	ChEBI185081_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185081_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185081_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185081_s0.sdf