CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183642_s0 (98440)

Formula C₄₂H₅₀O₁₆

MW 810.85

InChIKey SPABXJUCOPNAFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 16

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 3.06

logP 4.1712

PSA 213.68

MR 206.703

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.23025

PM7_Total_Energy_ev -10553.68019

PM7_Electronic_Energy_ev -121553.89418

PM7_Dipole_Debye 8.52033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 747.84

PM7_COSMO_Volue_cubic_ang 927.05

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.5131232060401847

OPENEYE_Name (1~{R},2~{R})-2-[4-[(1~{R},2~{R})-2-[4-[(3~{R},3~{a}~{S},6~{R},6~{a}~{R})-3-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenoxy]-1,3-dihydroxy-propyl]-2-methoxy-phenoxy]-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diol

SMILES c1cc(c(cc1C(C(CO)Oc2ccc(cc2OC)C(C(CO)Oc3c(cc(cc3OC)C4C5COC(C5CO4)c6cc(c(c(c6)OC)O)OC)OC)O)O)OC)O

Canonical_SMILES OC[C@H]([C@@H](c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO)O)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O

InChI 1/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(46)35(17-43)57-28-10-8-22(12-30(28)50-2)38(47)36(18-44)58-42-33(53-5)15-24(16-34(42)54-6)41-26-20-55-40(25(26)19-56-41)23-13-31(51-3)39(48)32(14-23)52-4/h7-16,25-26,35-38,40-41,43-48H,17-20H2,1-6H3

InChI_3D 1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(46)35(17-43)57-28-10-8-22(12-30(28)50-2)38(47)36(18-44)58-42-33(53-5)15-24(16-34(42)54-6)41-26-20-55-40(25(26)19-56-41)23-13-31(51-3)39(48)32(14-23)52-4/h7-16,25-26,35-38,40-41,43-48H,17-20H2,1-6H3/t25-,26+,35-,36-,37-,38-,40+,41+/m1/s1

AuxInfo 1/0/N:35,36,31,32,33,34,1,2,3,4,9,10,5,6,7,8,37,38,25,26,13,14,11,12,29,30,15,16,21,22,17,18,19,20,41,42,39,40,23,27,28,24,47,48,45,49,50,46,55,56,51,52,53,54,43,44,57,58/E:(3,4)(5,6)(13,14)(15,16)(31,32)(33,34)(51,52)(53,54)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5s6;d7s8;s1d9;s2d10;s3;s4;s5;d6;s7;d8;s9d15;s10d16;d17s18;d19s20;;;s11;s12;s25s27;s26s28s29;;;;;;;;;s13;s14;s37s39;s38s40;s26s27;s25s28;s15;s23;s37;s38;s39;s40;s17s31;s18s32;s19s33;s20s34;s21s35;s22s36;s16s41;s24s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s45;s46;s47;s48;s49;s50;/rC:-11.7015,-10.4326,0;-9.2571,-4.6149,0;-11.7203,-11.4325,0;-9.7696,-5.4736,0;.2801,2.3143,0;1.1435,.8094,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;-9.9666,-10.4603,0;-7.7646,-5.4997,0;.2803,1.3142,0;-3.3753,-1.2855,0;-10.829,-9.9439,0;-8.2571,-4.6235,0;-10.8578,-11.9488,0;-9.277,-6.3499,0;1.152,2.8145,0;2.0154,1.3096,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;-9.9766,-11.4653,0;-8.272,-6.3674,0;2.0241,2.3147,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;.2856,4.3143,0;3.7474,1.2997,0;-5.9568,.243,0;-5.1346,-4.2732,0;-9.1345,-12.9789,0;-8.2919,-8.0993,0;-11.7892,-7.1797,0;-7.7193,-1.7471,0;-10.8038,-8.1941,0;-7.367,-3.1168,0;-10.7893,-7.1942,0;-6.8583,-2.2558,0;;-3.084,.0206,0;-10.8767,-12.9487,0;2.8915,2.8123,0;-12.7891,-7.1653,0;-8.5802,-1.2385,0;-9.8039,-8.2085,0;-8.2279,-2.6081,0;1.1518,3.8145,0;2.8786,.8047,0;-5.9698,-.757,0;-4.265,-3.7793,0;-9.1186,-11.979,0;-7.782,-7.2391,0;-9.7894,-7.2086,0;-5.9973,-2.7645,0;-12.1305,-10.1758,0;-9.5021,-4.179,0;-12.1575,-11.6749,0;-10.2695,-5.4672,0;-.1526,2.5648,0;1.1414,.3094,0;-4.2291,-.2743,0;-2.9516,-2.5392,0;-9.5304,-10.2159,0;-7.2646,-5.504,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;.0357,3.8812,0;.5355,4.7474,0;-.1474,4.5642,0;3.4999,1.7342,0;3.995,.8653,0;4.1819,1.5473,0;-5.4569,.2365,0;-6.4568,.2495,0;-5.9503,.7429,0;-5.3815,-3.8384,0;-4.8877,-4.7079,0;-5.5693,-4.5201,0;-9.6345,-12.971,0;-8.6346,-12.9869,0;-9.1425,-13.4789,0;-7.8618,-8.3543,0;-8.722,-7.8443,0;-8.5468,-8.5294,0;-11.7964,-7.6797,0;-11.782,-6.6798,0;-7.4649,-1.3167,0;-7.9736,-2.1776,0;-11.3037,-8.1869,0;-6.9365,-3.3711,0;-10.7821,-6.6942,0;-6.604,-1.8253,0;-11.3143,-13.1905,0;2.8928,3.3123,0;-13.0453,-7.5947,0;-8.5752,-.7385,0;-9.5601,-8.6451,0;-8.6634,-2.8537,0;

Duplicates ChEBI183642_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183642_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183642_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183642_s0.sdf

Formula	C₄₂H₅₀O₁₆
MW	810.85
InChIKey	SPABXJUCOPNAFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	16
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	3.06
logP	4.1712
PSA	213.68
MR	206.703
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.23025
PM7_Total_Energy_ev	-10553.68019
PM7_Electronic_Energy_ev	-121553.89418
PM7_Dipole_Debye	8.52033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	747.84
PM7_COSMO_Volue_cubic_ang	927.05
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.5131232060401847
OPENEYE_Name	(1~{R},2~{R})-2-[4-[(1~{R},2~{R})-2-[4-[(3~{R},3~{a}~{S},6~{R},6~{a}~{R})-3-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenoxy]-1,3-dihydroxy-propyl]-2-methoxy-phenoxy]-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diol
SMILES	c1cc(c(cc1C(C(CO)Oc2ccc(cc2OC)C(C(CO)Oc3c(cc(cc3OC)C4C5COC(C5CO4)c6cc(c(c(c6)OC)O)OC)OC)O)O)OC)O
Canonical_SMILES	OC[C@H]([C@@H](c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO)O)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O
InChI	1/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(46)35(17-43)57-28-10-8-22(12-30(28)50-2)38(47)36(18-44)58-42-33(53-5)15-24(16-34(42)54-6)41-26-20-55-40(25(26)19-56-41)23-13-31(51-3)39(48)32(14-23)52-4/h7-16,25-26,35-38,40-41,43-48H,17-20H2,1-6H3
InChI_3D	1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(46)35(17-43)57-28-10-8-22(12-30(28)50-2)38(47)36(18-44)58-42-33(53-5)15-24(16-34(42)54-6)41-26-20-55-40(25(26)19-56-41)23-13-31(51-3)39(48)32(14-23)52-4/h7-16,25-26,35-38,40-41,43-48H,17-20H2,1-6H3/t25-,26+,35-,36-,37-,38-,40+,41+/m1/s1
AuxInfo	1/0/N:35,36,31,32,33,34,1,2,3,4,9,10,5,6,7,8,37,38,25,26,13,14,11,12,29,30,15,16,21,22,17,18,19,20,41,42,39,40,23,27,28,24,47,48,45,49,50,46,55,56,51,52,53,54,43,44,57,58/E:(3,4)(5,6)(13,14)(15,16)(31,32)(33,34)(51,52)(53,54)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5s6;d7s8;s1d9;s2d10;s3;s4;s5;d6;s7;d8;s9d15;s10d16;d17s18;d19s20;;;s11;s12;s25s27;s26s28s29;;;;;;;;;s13;s14;s37s39;s38s40;s26s27;s25s28;s15;s23;s37;s38;s39;s40;s17s31;s18s32;s19s33;s20s34;s21s35;s22s36;s16s41;s24s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s45;s46;s47;s48;s49;s50;/rC:-11.7015,-10.4326,0;-9.2571,-4.6149,0;-11.7203,-11.4325,0;-9.7696,-5.4736,0;.2801,2.3143,0;1.1435,.8094,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;-9.9666,-10.4603,0;-7.7646,-5.4997,0;.2803,1.3142,0;-3.3753,-1.2855,0;-10.829,-9.9439,0;-8.2571,-4.6235,0;-10.8578,-11.9488,0;-9.277,-6.3499,0;1.152,2.8145,0;2.0154,1.3096,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;-9.9766,-11.4653,0;-8.272,-6.3674,0;2.0241,2.3147,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;.2856,4.3143,0;3.7474,1.2997,0;-5.9568,.243,0;-5.1346,-4.2732,0;-9.1345,-12.9789,0;-8.2919,-8.0993,0;-11.7892,-7.1797,0;-7.7193,-1.7471,0;-10.8038,-8.1941,0;-7.367,-3.1168,0;-10.7893,-7.1942,0;-6.8583,-2.2558,0;;-3.084,.0206,0;-10.8767,-12.9487,0;2.8915,2.8123,0;-12.7891,-7.1653,0;-8.5802,-1.2385,0;-9.8039,-8.2085,0;-8.2279,-2.6081,0;1.1518,3.8145,0;2.8786,.8047,0;-5.9698,-.757,0;-4.265,-3.7793,0;-9.1186,-11.979,0;-7.782,-7.2391,0;-9.7894,-7.2086,0;-5.9973,-2.7645,0;-12.1305,-10.1758,0;-9.5021,-4.179,0;-12.1575,-11.6749,0;-10.2695,-5.4672,0;-.1526,2.5648,0;1.1414,.3094,0;-4.2291,-.2743,0;-2.9516,-2.5392,0;-9.5304,-10.2159,0;-7.2646,-5.504,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;.0357,3.8812,0;.5355,4.7474,0;-.1474,4.5642,0;3.4999,1.7342,0;3.995,.8653,0;4.1819,1.5473,0;-5.4569,.2365,0;-6.4568,.2495,0;-5.9503,.7429,0;-5.3815,-3.8384,0;-4.8877,-4.7079,0;-5.5693,-4.5201,0;-9.6345,-12.971,0;-8.6346,-12.9869,0;-9.1425,-13.4789,0;-7.8618,-8.3543,0;-8.722,-7.8443,0;-8.5468,-8.5294,0;-11.7964,-7.6797,0;-11.782,-6.6798,0;-7.4649,-1.3167,0;-7.9736,-2.1776,0;-11.3037,-8.1869,0;-6.9365,-3.3711,0;-10.7821,-6.6942,0;-6.604,-1.8253,0;-11.3143,-13.1905,0;2.8928,3.3123,0;-13.0453,-7.5947,0;-8.5752,-.7385,0;-9.5601,-8.6451,0;-8.6634,-2.8537,0;
Duplicates	ChEBI183642_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183642_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183642_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183642_s0.sdf