CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184722_s0 (99421)

Formula C₅₆H₄₀O₁₄S

MW 968.98

InChIKey IMYAVRZVORIHEU-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 -378.9277

PM7_Total_Energy_ev -11726.81349

PM7_Electronic_Energy_ev -161447.73595

PM7_Dipole_Debye 5.95845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 730.74

PM7_COSMO_Volue_cubic_ang 1103.37

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 2.984965223766416

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

SMILES c1ccc(cc1)C2C(c3c(cc(cc3O2)O)C=Cc4ccc5c(c4)c(c(o5)c6ccc(cc6)O)c7cc(cc8c7C(C(O8)c9ccc(cc9)OS(=O)(=O)O)c1cc(cc(c1)O)O)O)c1cc(cc(c1)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2c(c1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)OS(=O)(=O)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccccc1

InChI 1/C56H40O14S/c57-36-13-9-31(10-14-36)56-52(45-26-42(63)28-48-53(45)51(35-22-39(60)25-40(61)23-35)55(69-48)32-11-15-43(16-12-32)70-71(64,65)66)44-18-29(7-17-46(44)67-56)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)56-52(45-26-42(63)28-48-53(45)51(35-22-39(60)25-40(61)23-35)55(69-48)32-11-15-43(16-12-32)70-71(64,65)66)44-18-29(7-17-46(44)67-56)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:1,2,3,7,8,51,6,52,4,5,9,10,12,13,14,15,11,16,18,21,22,19,20,26,25,17,24,23,31,33,28,34,32,36,35,42,48,49,46,47,45,44,43,27,29,39,41,40,38,54,53,30,37,56,55,50,62,67,68,65,66,64,63,57,58,69,59,61,60,70,71/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:1,2,3,7,8,51,6,52,4,5,9,10,12,13,14,15,11,16,18,21,22,19,20,26,25,17,24,23,31,33,28,34,32,36,35,42,48,49,46,47,45,44,43,27,29,39,41,40,38,54,53,30,37,56,55,50,62,67,68,65,66,64,63,69,57,58,59,61,60,70,71/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;s12d13;s14d15;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:-7.386,.7419,0;-6.6462,1.4148,0;-7.1789,-.2364,0;4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;-5.6895,1.1061,0;-6.2223,-.5451,0;7.5421,-3.8901,0;8.2489,-2.3056,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;8.4602,-4.2996,0;9.1669,-2.715,0;.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;-5.4728,.1246,0;7.4411,-2.8952,0;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;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;9.9847,-5.5254,0;11.9739,-5.3176,0;2.6938,1.3169,0;5.531,-3.1399,0;-4.215,-1.3335,0;8.0462,.5026,0;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;11.0832,-6.4161,0;10.8754,-4.4269,0;10.9793,-5.4215,0;-7.8619,.8955,0;-6.7518,1.9035,0;-7.5503,-.5712,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;-5.3196,1.4425,0;-6.1188,-1.0342,0;7.137,-4.1832,0;8.1962,-1.8084,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;8.5106,-4.797,0;9.5707,-2.4202,0;.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;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;10.6785,-6.7097,0;

Duplicates ChEBI184722_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184722_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184722_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184722_s0.sdf

Formula	C₅₆H₄₀O₁₄S
MW	968.98
InChIKey	IMYAVRZVORIHEU-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	-378.9277
PM7_Total_Energy_ev	-11726.81349
PM7_Electronic_Energy_ev	-161447.73595
PM7_Dipole_Debye	5.95845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	730.74
PM7_COSMO_Volue_cubic_ang	1103.37
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	2.984965223766416
OPENEYE_Name	[4-[(2~{R},3~{R})-3-(3,5-dihydroxyphenyl)-4-[5-[(~{E})-2-[(2~{S},3~{S})-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydrobenzofuran-4-yl]vinyl]-2-(4-hydroxyphenyl)benzofuran-3-yl]-6-hydroxy-2,3-dihydrobenzofuran-2-yl]phenyl] hydrogen sulfate
SMILES	c1ccc(cc1)C2C(c3c(cc(cc3O2)O)C=Cc4ccc5c(c4)c(c(o5)c6ccc(cc6)O)c7cc(cc8c7C(C(O8)c9ccc(cc9)OS(=O)(=O)O)c1cc(cc(c1)O)O)O)c1cc(cc(c1)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2c(c1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)OS(=O)(=O)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccccc1
InChI	1/C56H40O14S/c57-36-13-9-31(10-14-36)56-52(45-26-42(63)28-48-53(45)51(35-22-39(60)25-40(61)23-35)55(69-48)32-11-15-43(16-12-32)70-71(64,65)66)44-18-29(7-17-46(44)67-56)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)56-52(45-26-42(63)28-48-53(45)51(35-22-39(60)25-40(61)23-35)55(69-48)32-11-15-43(16-12-32)70-71(64,65)66)44-18-29(7-17-46(44)67-56)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:1,2,3,7,8,51,6,52,4,5,9,10,12,13,14,15,11,16,18,21,22,19,20,26,25,17,24,23,31,33,28,34,32,36,35,42,48,49,46,47,45,44,43,27,29,39,41,40,38,54,53,30,37,56,55,50,62,67,68,65,66,64,63,57,58,69,59,61,60,70,71/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:1,2,3,7,8,51,6,52,4,5,9,10,12,13,14,15,11,16,18,21,22,19,20,26,25,17,24,23,31,33,28,34,32,36,35,42,48,49,46,47,45,44,43,27,29,39,41,40,38,54,53,30,37,56,55,50,62,67,68,65,66,64,63,69,57,58,59,61,60,70,71/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;s12d13;s14d15;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:-7.386,.7419,0;-6.6462,1.4148,0;-7.1789,-.2364,0;4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;-5.6895,1.1061,0;-6.2223,-.5451,0;7.5421,-3.8901,0;8.2489,-2.3056,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;8.4602,-4.2996,0;9.1669,-2.715,0;.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;-5.4728,.1246,0;7.4411,-2.8952,0;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;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;9.9847,-5.5254,0;11.9739,-5.3176,0;2.6938,1.3169,0;5.531,-3.1399,0;-4.215,-1.3335,0;8.0462,.5026,0;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;11.0832,-6.4161,0;10.8754,-4.4269,0;10.9793,-5.4215,0;-7.8619,.8955,0;-6.7518,1.9035,0;-7.5503,-.5712,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;-5.3196,1.4425,0;-6.1188,-1.0342,0;7.137,-4.1832,0;8.1962,-1.8084,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;8.5106,-4.797,0;9.5707,-2.4202,0;.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;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;10.6785,-6.7097,0;
Duplicates	ChEBI184722_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184722_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184722_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184722_s0.sdf