CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184433_s0 (99152)

Formula C₄₅H₅₂O₂₃

MW 960.89

InChIKey HVHNDGOZMSAQDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 68

Number_Rings 5

Number_Bonds 124

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 23

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP 2.4

logP 0.5641

PSA 323.81

MR 231.188

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -811.14334

PM7_Total_Energy_ev -13016.93227

PM7_Electronic_Energy_ev -153044.88352

PM7_Dipole_Debye 4.79239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 879.82

PM7_COSMO_Volue_cubic_ang 1066.18

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 2.9723442560728746

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

SMILES c1c(cc(c(c1OC)O)OC)C=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

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/c2cc(OC)c(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/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3

InChI_3D 1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+/t30-,31-,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1

AuxInfo 1/0/N:40,41,38,39,42,43,20,19,21,23,22,24,3,4,1,2,5,6,44,45,8,7,9,12,13,10,11,14,15,34,35,26,25,27,17,16,18,31,30,29,28,33,32,37,36,58,47,46,48,52,51,53,57,56,55,54,61,62,59,60,63,64,68,50,49,66,65,67/E:(1,2)(3,4)(5,6)(13,14)(15,16)(17,18)(24,25)(26,27)(28,29)(57,58)(59,60)(61,62)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;w19;w20;w21;s22;s23;s24;;;s28;s29;s28;s29;s31;s30;s32;s33;;;;;;;s34;s35;d25;d26;d27;s35s36;s34s37;s16;s17;s18;s28;s29;s30;s31;s44;s10s38;s11s39;s12s40;s13s41;s14s42;s15s43;s25s32;s26s33;s27s36;s37s45;s1;s2;s3;s4;s5;s6;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;s43;s44;s44;s45;s45;s51;s52;s53;s54;s55;s56;s57;s58;/rC:6.1855,.5522,0;6.4851,-1.1568,0;-1.3722,-3.1057,0;-2.6958,-4.2275,0;1.6083,6.0228,0;3.2364,5.423,0;5.8453,-.3882,0;-2.3556,-3.2871,0;2.2504,5.2561,0;7.1756,.7258,0;7.4752,-.9832,0;-.7223,-3.8725,0;-2.0458,-4.9943,0;1.9559,6.966,0;3.5839,6.3662,0;7.8254,-.041,0;-1.0558,-4.8207,0;2.9454,7.1425,0;4.8603,-.5609,0;-3.0022,-2.5242,0;1.9046,4.3177,0;4.2182,.2057,0;-3.9861,-2.7027,0;.9192,4.1479,0;3.2333,.0331,0;-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;6.8714,2.4309,0;9.1004,-1.5819,0;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;2.8903,-.9063,0;-5.6166,-2.1184,0;-.412,3.0398,0;0,2.0104,0;-4.5592,1.8494,0;8.8104,.1317,0;-.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;7.5157,1.6661,0;8.115,-1.7517,0;.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;5.8639,.935,0;6.3129,-1.6262,0;-1.2042,-2.6348,0;-3.1879,-4.316,0;1.1157,5.9372,0;3.5557,5.0382,0;4.6888,-1.0306,0;-2.8335,-2.0535,0;2.2245,3.9334,0;4.3897,.6754,0;-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;6.489,2.1087,0;7.2538,2.753,0;6.5493,2.8133,0;9.0156,-1.0892,0;9.1853,-2.0747,0;9.5932,-1.4971,0;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;8.9819,.6013,0;.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 ChEBI184433_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184433_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184433_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184433_s0.sdf

Formula	C₄₅H₅₂O₂₃
MW	960.89
InChIKey	HVHNDGOZMSAQDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	68
Number_Rings	5
Number_Bonds	124
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	23
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	2.4
logP	0.5641
PSA	323.81
MR	231.188
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-811.14334
PM7_Total_Energy_ev	-13016.93227
PM7_Electronic_Energy_ev	-153044.88352
PM7_Dipole_Debye	4.79239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	879.82
PM7_COSMO_Volue_cubic_ang	1066.18
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	2.9723442560728746
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-5,6-bis[[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy]tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
SMILES	c1c(cc(c(c1OC)O)OC)C=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
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/c2cc(OC)c(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/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3
InChI_3D	1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+/t30-,31-,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
AuxInfo	1/0/N:40,41,38,39,42,43,20,19,21,23,22,24,3,4,1,2,5,6,44,45,8,7,9,12,13,10,11,14,15,34,35,26,25,27,17,16,18,31,30,29,28,33,32,37,36,58,47,46,48,52,51,53,57,56,55,54,61,62,59,60,63,64,68,50,49,66,65,67/E:(1,2)(3,4)(5,6)(13,14)(15,16)(17,18)(24,25)(26,27)(28,29)(57,58)(59,60)(61,62)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;w19;w20;w21;s22;s23;s24;;;s28;s29;s28;s29;s31;s30;s32;s33;;;;;;;s34;s35;d25;d26;d27;s35s36;s34s37;s16;s17;s18;s28;s29;s30;s31;s44;s10s38;s11s39;s12s40;s13s41;s14s42;s15s43;s25s32;s26s33;s27s36;s37s45;s1;s2;s3;s4;s5;s6;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;s43;s44;s44;s45;s45;s51;s52;s53;s54;s55;s56;s57;s58;/rC:6.1855,.5522,0;6.4851,-1.1568,0;-1.3722,-3.1057,0;-2.6958,-4.2275,0;1.6083,6.0228,0;3.2364,5.423,0;5.8453,-.3882,0;-2.3556,-3.2871,0;2.2504,5.2561,0;7.1756,.7258,0;7.4752,-.9832,0;-.7223,-3.8725,0;-2.0458,-4.9943,0;1.9559,6.966,0;3.5839,6.3662,0;7.8254,-.041,0;-1.0558,-4.8207,0;2.9454,7.1425,0;4.8603,-.5609,0;-3.0022,-2.5242,0;1.9046,4.3177,0;4.2182,.2057,0;-3.9861,-2.7027,0;.9192,4.1479,0;3.2333,.0331,0;-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;6.8714,2.4309,0;9.1004,-1.5819,0;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;2.8903,-.9063,0;-5.6166,-2.1184,0;-.412,3.0398,0;0,2.0104,0;-4.5592,1.8494,0;8.8104,.1317,0;-.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;7.5157,1.6661,0;8.115,-1.7517,0;.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;5.8639,.935,0;6.3129,-1.6262,0;-1.2042,-2.6348,0;-3.1879,-4.316,0;1.1157,5.9372,0;3.5557,5.0382,0;4.6888,-1.0306,0;-2.8335,-2.0535,0;2.2245,3.9334,0;4.3897,.6754,0;-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;6.489,2.1087,0;7.2538,2.753,0;6.5493,2.8133,0;9.0156,-1.0892,0;9.1853,-2.0747,0;9.5932,-1.4971,0;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;8.9819,.6013,0;.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	ChEBI184433_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184433_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184433_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184433_s0.sdf