CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183998_s0 (98736)

Formula C₃₆H₄₂O₁₂

MW 666.72

InChIKey FRZOQPPWSKEZAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.79

logP 3.089

PSA 181.44

MR 174.861

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.5411

PM7_Total_Energy_ev -8531.26681

PM7_Electronic_Energy_ev -89184.15259

PM7_Dipole_Debye 3.97694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 631.64

PM7_COSMO_Volue_cubic_ang 809.83

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 2.657733447845097

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-3-oxo-pentoxy]tetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)CCc3ccc(cc3)O)CCc4ccc(cc4)O)O)O)O)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H](CC(=O)CCc3ccc(cc3)O)CCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1OC

InChI 1/C36H42O12/c1-44-29-17-9-24(19-30(29)45-2)10-18-32(40)46-21-31-33(41)34(42)35(43)36(48-31)47-28(16-8-23-5-13-26(38)14-6-23)20-27(39)15-7-22-3-11-25(37)12-4-22/h3-6,9-14,17-19,28,31,33-38,41-43H,7-8,15-16,20-21H2,1-2H3

InChI_3D 1S/C36H42O12/c1-44-29-17-9-24(19-30(29)45-2)10-18-32(40)46-21-31-33(41)34(42)35(43)36(48-31)47-28(16-8-23-5-13-26(38)14-6-23)20-27(39)15-7-22-3-11-25(37)12-4-22/h3-6,9-14,17-19,28,31,33-38,41-43H,7-8,15-16,20-21H2,1-2H3/b18-10+/t28-,31+,33+,34-,35+,36+/m0/s1

AuxInfo 1/0/N:28,29,2,3,4,5,30,31,1,19,7,8,9,10,32,35,6,20,11,33,34,13,14,12,15,16,22,36,17,18,26,21,24,23,25,27,40,41,38,37,43,42,44,45,46,47,48,39/E:(3,4)(5,6)(11,12)(13,14)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s7d8;s9d10;s6;s11d17;s12;w19;s20;;;s23;s23;s24;s25;;;s13;s14;s22s30;s22;s26;s31;s33s35;d21;d22;s26s27;s15;s16;s23;s24;s25;s17s28;s18s29;s21s34;s27s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;s41;s42;s43;s44;/rC:-6.5656,-2.152,0;4.8843,-.6115,0;3.1745,-.9061,0;-2.0228,3.7745,0;-1.423,5.4025,0;-7.5493,-2.3318,0;5.055,-1.6021,0;3.3451,-1.8967,0;-2.966,4.122,0;-2.3662,5.75,0;-6.8728,-.4442,0;-6.224,-1.2121,0;3.9449,-.2685,0;-1.2561,4.4165,0;4.2862,-2.2497,0;-3.1425,5.1115,0;-8.1981,-1.564,0;-7.8631,-.6163,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;-3.9149,.0795,0;3.4356,2.688,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.5178,-2.6858,0;-9.4927,-.0295,0;3.7752,.717,0;-.3178,4.0708,0;3.6054,1.7025,0;2.4973,3.0337,0;-2.5903,1.1954,0;.6206,3.7251,0;1.5589,3.3794,0;-3.2707,-.6853,0;4.2042,3.3277,0;0,2.0104,0;4.456,-3.2352,0;-4.0809,5.4573,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-9.1818,-1.7439,0;-8.5085,.1475,0;-3.5748,1.0198,0;1.2132,2.441,0;-6.2429,-2.5339,0;5.2681,-.2911,0;2.7056,-.7325,0;-1.9372,3.2819,0;-1.0383,5.7219,0;-7.718,-2.8025,0;5.5246,-1.7736,0;2.9599,-2.2154,0;-3.3494,3.801,0;-2.4497,6.243,0;-6.702,.0257,0;-4.9174,-1.4189,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-9.0469,-2.8538,0;-9.9887,-2.5178,0;-9.6858,-3.1567,0;-9.5812,.4626,0;-9.4042,-.5216,0;-9.9848,-.118,0;3.2824,.6321,0;4.2679,.8019,0;-.1449,4.54,0;-.4906,3.6016,0;4.0981,1.7874,0;3.1126,1.6176,0;2.3244,2.5645,0;2.6701,3.5028,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;4.9252,-3.4081,0;-4.4652,5.1374,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.1735,.2869,0;

Duplicates ChEBI183998_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183998_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183998_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183998_s0.sdf

Formula	C₃₆H₄₂O₁₂
MW	666.72
InChIKey	FRZOQPPWSKEZAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.79
logP	3.089
PSA	181.44
MR	174.861
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.5411
PM7_Total_Energy_ev	-8531.26681
PM7_Electronic_Energy_ev	-89184.15259
PM7_Dipole_Debye	3.97694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	631.64
PM7_COSMO_Volue_cubic_ang	809.83
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	2.657733447845097
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[(1~{S})-5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-3-oxo-pentoxy]tetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)CCc3ccc(cc3)O)CCc4ccc(cc4)O)O)O)O)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H](CC(=O)CCc3ccc(cc3)O)CCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1OC
InChI	1/C36H42O12/c1-44-29-17-9-24(19-30(29)45-2)10-18-32(40)46-21-31-33(41)34(42)35(43)36(48-31)47-28(16-8-23-5-13-26(38)14-6-23)20-27(39)15-7-22-3-11-25(37)12-4-22/h3-6,9-14,17-19,28,31,33-38,41-43H,7-8,15-16,20-21H2,1-2H3
InChI_3D	1S/C36H42O12/c1-44-29-17-9-24(19-30(29)45-2)10-18-32(40)46-21-31-33(41)34(42)35(43)36(48-31)47-28(16-8-23-5-13-26(38)14-6-23)20-27(39)15-7-22-3-11-25(37)12-4-22/h3-6,9-14,17-19,28,31,33-38,41-43H,7-8,15-16,20-21H2,1-2H3/b18-10+/t28-,31+,33+,34-,35+,36+/m0/s1
AuxInfo	1/0/N:28,29,2,3,4,5,30,31,1,19,7,8,9,10,32,35,6,20,11,33,34,13,14,12,15,16,22,36,17,18,26,21,24,23,25,27,40,41,38,37,43,42,44,45,46,47,48,39/E:(3,4)(5,6)(11,12)(13,14)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s7d8;s9d10;s6;s11d17;s12;w19;s20;;;s23;s23;s24;s25;;;s13;s14;s22s30;s22;s26;s31;s33s35;d21;d22;s26s27;s15;s16;s23;s24;s25;s17s28;s18s29;s21s34;s27s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;s41;s42;s43;s44;/rC:-6.5656,-2.152,0;4.8843,-.6115,0;3.1745,-.9061,0;-2.0228,3.7745,0;-1.423,5.4025,0;-7.5493,-2.3318,0;5.055,-1.6021,0;3.3451,-1.8967,0;-2.966,4.122,0;-2.3662,5.75,0;-6.8728,-.4442,0;-6.224,-1.2121,0;3.9449,-.2685,0;-1.2561,4.4165,0;4.2862,-2.2497,0;-3.1425,5.1115,0;-8.1981,-1.564,0;-7.8631,-.6163,0;-5.2396,-1.0365,0;-4.8994,-.0961,0;-3.9149,.0795,0;3.4356,2.688,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.5178,-2.6858,0;-9.4927,-.0295,0;3.7752,.717,0;-.3178,4.0708,0;3.6054,1.7025,0;2.4973,3.0337,0;-2.5903,1.1954,0;.6206,3.7251,0;1.5589,3.3794,0;-3.2707,-.6853,0;4.2042,3.3277,0;0,2.0104,0;4.456,-3.2352,0;-4.0809,5.4573,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-9.1818,-1.7439,0;-8.5085,.1475,0;-3.5748,1.0198,0;1.2132,2.441,0;-6.2429,-2.5339,0;5.2681,-.2911,0;2.7056,-.7325,0;-1.9372,3.2819,0;-1.0383,5.7219,0;-7.718,-2.8025,0;5.5246,-1.7736,0;2.9599,-2.2154,0;-3.3494,3.801,0;-2.4497,6.243,0;-6.702,.0257,0;-4.9174,-1.4189,0;-5.2216,.2863,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-9.0469,-2.8538,0;-9.9887,-2.5178,0;-9.6858,-3.1567,0;-9.5812,.4626,0;-9.4042,-.5216,0;-9.9848,-.118,0;3.2824,.6321,0;4.2679,.8019,0;-.1449,4.54,0;-.4906,3.6016,0;4.0981,1.7874,0;3.1126,1.6176,0;2.3244,2.5645,0;2.6701,3.5028,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;4.9252,-3.4081,0;-4.4652,5.1374,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.1735,.2869,0;
Duplicates	ChEBI183998_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183998_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183998_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183998_s0.sdf