CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185582 (100198)

Formula C₄₄H₃₄O₂₀

MW 882.74

InChIKey LFBGVECYPPCVDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 64

Number_Rings 8

Number_Bonds 105

Rotat_Bonds 23

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 20

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.4

logP 4.958

PSA 354.28

MR 218.128

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -689.69682

PM7_Total_Energy_ev -11767.86343

PM7_Electronic_Energy_ev -139062.93859

PM7_Dipole_Debye 5.8611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 733.03

PM7_COSMO_Volue_cubic_ang 925.06

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 3.0588657065484983

OPENEYE_Name [(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-6-[(2~{R},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1cc(c(cc1C2C(Cc3c(cc(c(c3O)C4c5c(cc(cc5O)O)OC(C4OC(=O)c6cc(c(c(c6)O)O)O)c7ccc(c(c7)O)O)O)O2)OC(=O)c8cc(c(c(c8)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O

InChI 1/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2

InChI_3D 1S/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2/t33-,36-,40-,41-,42-/m1/s1

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,7,8,13,12,39,11,16,17,14,15,31,18,23,24,29,30,33,32,25,26,27,28,21,22,43,19,20,40,34,35,36,41,42,44,37,38,57,49,50,55,56,59,58,51,52,53,54,60,61,62,45,46,47,48,63,64/E:(7,8)(9,10)(27,28)(29,30)(52,53)(54,55)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;;d5s6;d7s8;s1d9;s2d10;;;;d11s18;d12s19;s3;s4;s5;d6;s7;d8;s9d23;s10d24;s12d13;s11d20;s13d19;d18s20;d25s26;d27s28;s14;s15;s18;s19s20;s16;s17;s39s41;s40s42;d37;d38;s21s41;s22s42;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s43;s38s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s39;s39;s40;s41;s42;s43;s44;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:3.1823,2.7109,0;-5.2343,.6114,0;3.5228,3.6512,0;-6.1035,1.1059,0;7.1678,.6404,0;7.4653,-1.0689,0;-1.8666,3.8157,0;-3.6016,3.8115,0;4.8121,2.1155,0;-4.3719,2.117,0;.868,1.5138,0;-3.7955,-2.2458,0;-2.4503,-3.3572,0;6.8265,-.2995,0;-2.7329,3.3161,0;3.8219,1.9422,0;-4.3685,1.1118,0;1.736,-.0012,0;-2.1556,-1.6464,0;;1.7374,1.0057,0;-3.1477,-1.4748,0;4.5129,3.8245,0;-6.1069,2.1111,0;8.1582,.8128,0;8.4557,-.8965,0;-1.869,4.8209,0;-3.604,4.8167,0;5.1626,3.0576,0;-5.2412,2.6217,0;-3.4415,-3.1872,0;0,1.0057,0;-1.8129,-2.5859,0;.868,-.4978,0;8.8071,.0452,0;-2.7377,5.3265,0;5.8413,-.471,0;-2.7286,1.5661,0;2.6026,-.5032,0;-1.5143,-.8772,0;3.4774,1.0034,0;-2.8513,.2398,0;3.4761,-.0036,0;-1.859,.0682,0;5.4972,-1.4099,0;-3.5935,1.064,0;2.6052,1.5109,0;-3.4989,-.5341,0;4.8533,4.7648,0;-6.9761,2.6056,0;8.4995,1.7527,0;9.0945,-1.6659,0;-1.0027,5.3204,0;-4.4727,5.312,0;6.1476,3.23,0;-5.2446,3.6217,0;-4.0784,-3.9581,0;-.8675,1.5031,0;-.8274,-2.7555,0;.8675,-1.4978,0;9.7923,.2167,0;-2.7402,6.3265,0;5.2002,.2965,0;-1.8614,1.0682,0;2.6898,2.6247,0;-5.2326,.1114,0;3.2013,4.0341,0;-6.5353,.8538,0;6.8467,1.0237,0;7.2926,-1.5381,0;-1.4333,3.5661,0;-4.0336,3.5598,0;5.1319,1.7311,0;-3.939,2.3672,0;.8678,2.0138,0;-4.2884,-2.1614,0;-2.2764,-3.826,0;2.9228,-.8872,0;2.2803,-.8855,0;-1.192,-1.2595,0;3.9696,.9156,0;-2.6815,.7101,0;3.6456,-.474,0;-1.3667,.1558,0;4.5313,5.1473,0;-7.4075,2.3528,0;8.1778,2.1355,0;9.5873,-1.5816,0;-.5698,5.0702,0;-4.4754,5.812,0;6.3192,3.6996,0;-5.6784,3.8703,0;-3.9038,-4.4266,0;-.869,2.0031,0;-.6544,-3.2246,0;1.3004,-1.748,0;9.9643,.6861,0;-2.3078,6.5775,0;

Duplicates ChEBI185582

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185582.sdf

Formula	C₄₄H₃₄O₂₀
MW	882.74
InChIKey	LFBGVECYPPCVDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	64
Number_Rings	8
Number_Bonds	105
Rotat_Bonds	23
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	20
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.4
logP	4.958
PSA	354.28
MR	218.128
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-689.69682
PM7_Total_Energy_ev	-11767.86343
PM7_Electronic_Energy_ev	-139062.93859
PM7_Dipole_Debye	5.8611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	733.03
PM7_COSMO_Volue_cubic_ang	925.06
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	3.0588657065484983
OPENEYE_Name	[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-6-[(2~{R},3~{R},4~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1cc(c(cc1C2C(Cc3c(cc(c(c3O)C4c5c(cc(cc5O)O)OC(C4OC(=O)c6cc(c(c(c6)O)O)O)c7ccc(c(c7)O)O)O)O2)OC(=O)c8cc(c(c(c8)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O
InChI	1/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2
InChI_3D	1S/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2/t33-,36-,40-,41-,42-/m1/s1
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,7,8,13,12,39,11,16,17,14,15,31,18,23,24,29,30,33,32,25,26,27,28,21,22,43,19,20,40,34,35,36,41,42,44,37,38,57,49,50,55,56,59,58,51,52,53,54,60,61,62,45,46,47,48,63,64/E:(7,8)(9,10)(27,28)(29,30)(52,53)(54,55)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;;d5s6;d7s8;s1d9;s2d10;;;;d11s18;d12s19;s3;s4;s5;d6;s7;d8;s9d23;s10d24;s12d13;s11d20;s13d19;d18s20;d25s26;d27s28;s14;s15;s18;s19s20;s16;s17;s39s41;s40s42;d37;d38;s21s41;s22s42;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s43;s38s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s39;s39;s40;s41;s42;s43;s44;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:3.1823,2.7109,0;-5.2343,.6114,0;3.5228,3.6512,0;-6.1035,1.1059,0;7.1678,.6404,0;7.4653,-1.0689,0;-1.8666,3.8157,0;-3.6016,3.8115,0;4.8121,2.1155,0;-4.3719,2.117,0;.868,1.5138,0;-3.7955,-2.2458,0;-2.4503,-3.3572,0;6.8265,-.2995,0;-2.7329,3.3161,0;3.8219,1.9422,0;-4.3685,1.1118,0;1.736,-.0012,0;-2.1556,-1.6464,0;;1.7374,1.0057,0;-3.1477,-1.4748,0;4.5129,3.8245,0;-6.1069,2.1111,0;8.1582,.8128,0;8.4557,-.8965,0;-1.869,4.8209,0;-3.604,4.8167,0;5.1626,3.0576,0;-5.2412,2.6217,0;-3.4415,-3.1872,0;0,1.0057,0;-1.8129,-2.5859,0;.868,-.4978,0;8.8071,.0452,0;-2.7377,5.3265,0;5.8413,-.471,0;-2.7286,1.5661,0;2.6026,-.5032,0;-1.5143,-.8772,0;3.4774,1.0034,0;-2.8513,.2398,0;3.4761,-.0036,0;-1.859,.0682,0;5.4972,-1.4099,0;-3.5935,1.064,0;2.6052,1.5109,0;-3.4989,-.5341,0;4.8533,4.7648,0;-6.9761,2.6056,0;8.4995,1.7527,0;9.0945,-1.6659,0;-1.0027,5.3204,0;-4.4727,5.312,0;6.1476,3.23,0;-5.2446,3.6217,0;-4.0784,-3.9581,0;-.8675,1.5031,0;-.8274,-2.7555,0;.8675,-1.4978,0;9.7923,.2167,0;-2.7402,6.3265,0;5.2002,.2965,0;-1.8614,1.0682,0;2.6898,2.6247,0;-5.2326,.1114,0;3.2013,4.0341,0;-6.5353,.8538,0;6.8467,1.0237,0;7.2926,-1.5381,0;-1.4333,3.5661,0;-4.0336,3.5598,0;5.1319,1.7311,0;-3.939,2.3672,0;.8678,2.0138,0;-4.2884,-2.1614,0;-2.2764,-3.826,0;2.9228,-.8872,0;2.2803,-.8855,0;-1.192,-1.2595,0;3.9696,.9156,0;-2.6815,.7101,0;3.6456,-.474,0;-1.3667,.1558,0;4.5313,5.1473,0;-7.4075,2.3528,0;8.1778,2.1355,0;9.5873,-1.5816,0;-.5698,5.0702,0;-4.4754,5.812,0;6.3192,3.6996,0;-5.6784,3.8703,0;-3.9038,-4.4266,0;-.869,2.0031,0;-.6544,-3.2246,0;1.3004,-1.748,0;9.9643,.6861,0;-2.3078,6.5775,0;
Duplicates	ChEBI185582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185582.sdf