CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180773_s0 (96557)

Formula C₄₄H₅₀O₂₂

MW 930.87

InChIKey AZUSMVXIHUPOCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 66

Number_Rings 5

Number_Bonds 120

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 22

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP 2.32

logP 0.5555

PSA 314.58

MR 224.696

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -773.9657

PM7_Total_Energy_ev -12572.11818

PM7_Electronic_Energy_ev -146402.84142

PM7_Dipole_Debye 3.78455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 854.21

PM7_COSMO_Volue_cubic_ang 1040.09

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.9622660596863937

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4,5-dihydroxy-2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2OC(=O)C=Cc3cc(c(c(c3)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)OC(=O)C=Cc5cc(c(c(c5)OC)O)OC)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@@H]([C@@H]([C@@H]2O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O

InChI 1/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3

InChI_3D 1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3/b11-7+,12-8+,13-9+/t30-,31-,37-,38-,39-,40-,41+,42-,43+,44+/m1/s1

AuxInfo 1/0/N:38,39,40,41,42,1,19,20,21,2,22,23,24,3,4,5,6,7,43,44,8,9,10,11,12,13,14,15,16,34,35,25,26,27,17,18,31,30,29,28,33,32,37,36,57,50,45,46,47,51,52,56,55,54,53,58,59,60,61,62,66,49,48,64,63,65/E:(2,3)(4,5)(15,16)(17,18)(26,27)(28,29)(57,58)(59,60)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;d6s7;s2;s3d11;s4;d5;s6;d7;d13s14;d15s16;s8;s9;s10;w19;w20;w21;s22;s23;s24;;;s28;s29;s28;s29;s31;s30;s32;s33;;;;;;s34;s35;d25;d26;d27;s35s36;s34s37;s11;s17;s18;s28;s29;s30;s31;s43;s12s38;s13s39;s14s40;s15s41;s16s42;s25s32;s26s33;s27s36;s37s44;s1;s2;s3;s4;s5;s6;s7;s19;s20;s21;s22;s23;s24;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s50;s51;s52;s53;s54;s55;s56;s57;/rC:5.5913,3.9627,0;6.5756,4.1397,0;5.8935,2.2541,0;-1.3722,-3.1057,0;-2.6958,-4.2275,0;1.6083,6.0228,0;3.2364,5.423,0;5.247,3.0238,0;-2.3556,-3.2871,0;2.2504,5.2561,0;7.2221,3.37,0;6.8843,2.4233,0;-.7223,-3.8725,0;-2.0458,-4.9943,0;1.9559,6.966,0;3.5839,6.3662,0;-1.0558,-4.8207,0;2.9454,7.1425,0;4.262,2.8511,0;-3.0022,-2.5242,0;1.9046,4.3177,0;3.9191,1.9118,0;-3.9861,-2.7027,0;.9192,4.1479,0;2.9341,1.7391,0;-4.6327,-1.9399,0;.5734,3.2096,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;8.5122,1.8317,0;1.6475,-4.316,0;-1.7417,-6.6995,0;.3288,7.56,0;4.9183,7.4704,0;-4.324,3.6932,0;-2.5903,1.1954,0;2.2921,2.5057,0;-5.6166,-2.1184,0;-.412,3.0398,0;0,2.0104,0;-4.5592,1.8494,0;8.2063,3.547,0;-.4092,-5.5836,0;3.2911,8.0808,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.2077,-.4429,0;-8.0241,1.5166,0;-3.6887,4.4656,0;7.5275,1.6576,0;.9987,-3.5551,0;-2.386,-5.9347,0;1.3138,7.7327,0;4.5699,6.5331,0;2.5912,.7997,0;-4.2953,-.9985,0;1.2132,2.441,0;-3.5748,1.0198,0;5.2697,4.3456,0;6.7457,4.6099,0;5.7213,1.7847,0;-1.2042,-2.6348,0;-3.1879,-4.316,0;1.1157,5.9372,0;3.5557,5.0382,0;3.941,3.2345,0;-2.8335,-2.0535,0;2.2245,3.9334,0;4.2401,1.5284,0;-4.1548,-3.1734,0;.5993,4.5322,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;8.4251,2.324,0;8.5993,1.3393,0;9.0046,1.9187,0;1.267,-4.6404,0;2.028,-3.9916,0;1.9719,-4.6965,0;-2.1241,-7.0216,0;-1.3593,-6.3773,0;-1.4195,-7.0818,0;.4152,7.0675,0;.2425,8.0525,0;-.1636,7.4737,0;4.4497,7.6446,0;5.387,7.2961,0;5.0926,7.939,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.3757,4.0175,0;.0827,-5.4943,0;2.9712,8.4651,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.6999,-.5306,0;-8.3485,1.897,0;-3.8644,4.9337,0;

Duplicates ChEBI180773_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180773_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180773_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180773_s0.sdf

Formula	C₄₄H₅₀O₂₂
MW	930.87
InChIKey	AZUSMVXIHUPOCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	66
Number_Rings	5
Number_Bonds	120
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	22
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	2.32
logP	0.5555
PSA	314.58
MR	224.696
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-773.9657
PM7_Total_Energy_ev	-12572.11818
PM7_Electronic_Energy_ev	-146402.84142
PM7_Dipole_Debye	3.78455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	854.21
PM7_COSMO_Volue_cubic_ang	1040.09
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.9622660596863937
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4,5-dihydroxy-2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2OC(=O)C=Cc3cc(c(c(c3)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)OC(=O)C=Cc5cc(c(c(c5)OC)O)OC)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@@H]([C@@H]([C@@H]2O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O
InChI	1/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3
InChI_3D	1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H2,1-5H3/b11-7+,12-8+,13-9+/t30-,31-,37-,38-,39-,40-,41+,42-,43+,44+/m1/s1
AuxInfo	1/0/N:38,39,40,41,42,1,19,20,21,2,22,23,24,3,4,5,6,7,43,44,8,9,10,11,12,13,14,15,16,34,35,25,26,27,17,18,31,30,29,28,33,32,37,36,57,50,45,46,47,51,52,56,55,54,53,58,59,60,61,62,66,49,48,64,63,65/E:(2,3)(4,5)(15,16)(17,18)(26,27)(28,29)(57,58)(59,60)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;d6s7;s2;s3d11;s4;d5;s6;d7;d13s14;d15s16;s8;s9;s10;w19;w20;w21;s22;s23;s24;;;s28;s29;s28;s29;s31;s30;s32;s33;;;;;;s34;s35;d25;d26;d27;s35s36;s34s37;s11;s17;s18;s28;s29;s30;s31;s43;s12s38;s13s39;s14s40;s15s41;s16s42;s25s32;s26s33;s27s36;s37s44;s1;s2;s3;s4;s5;s6;s7;s19;s20;s21;s22;s23;s24;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s50;s51;s52;s53;s54;s55;s56;s57;/rC:5.5913,3.9627,0;6.5756,4.1397,0;5.8935,2.2541,0;-1.3722,-3.1057,0;-2.6958,-4.2275,0;1.6083,6.0228,0;3.2364,5.423,0;5.247,3.0238,0;-2.3556,-3.2871,0;2.2504,5.2561,0;7.2221,3.37,0;6.8843,2.4233,0;-.7223,-3.8725,0;-2.0458,-4.9943,0;1.9559,6.966,0;3.5839,6.3662,0;-1.0558,-4.8207,0;2.9454,7.1425,0;4.262,2.8511,0;-3.0022,-2.5242,0;1.9046,4.3177,0;3.9191,1.9118,0;-3.9861,-2.7027,0;.9192,4.1479,0;2.9341,1.7391,0;-4.6327,-1.9399,0;.5734,3.2096,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;8.5122,1.8317,0;1.6475,-4.316,0;-1.7417,-6.6995,0;.3288,7.56,0;4.9183,7.4704,0;-4.324,3.6932,0;-2.5903,1.1954,0;2.2921,2.5057,0;-5.6166,-2.1184,0;-.412,3.0398,0;0,2.0104,0;-4.5592,1.8494,0;8.2063,3.547,0;-.4092,-5.5836,0;3.2911,8.0808,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.2077,-.4429,0;-8.0241,1.5166,0;-3.6887,4.4656,0;7.5275,1.6576,0;.9987,-3.5551,0;-2.386,-5.9347,0;1.3138,7.7327,0;4.5699,6.5331,0;2.5912,.7997,0;-4.2953,-.9985,0;1.2132,2.441,0;-3.5748,1.0198,0;5.2697,4.3456,0;6.7457,4.6099,0;5.7213,1.7847,0;-1.2042,-2.6348,0;-3.1879,-4.316,0;1.1157,5.9372,0;3.5557,5.0382,0;3.941,3.2345,0;-2.8335,-2.0535,0;2.2245,3.9334,0;4.2401,1.5284,0;-4.1548,-3.1734,0;.5993,4.5322,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;8.4251,2.324,0;8.5993,1.3393,0;9.0046,1.9187,0;1.267,-4.6404,0;2.028,-3.9916,0;1.9719,-4.6965,0;-2.1241,-7.0216,0;-1.3593,-6.3773,0;-1.4195,-7.0818,0;.4152,7.0675,0;.2425,8.0525,0;-.1636,7.4737,0;4.4497,7.6446,0;5.387,7.2961,0;5.0926,7.939,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;8.3757,4.0175,0;.0827,-5.4943,0;2.9712,8.4651,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.6999,-.5306,0;-8.3485,1.897,0;-3.8644,4.9337,0;
Duplicates	ChEBI180773_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180773_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180773_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180773_s0.sdf