CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9518 (4342)

Formula C₄₄H₃₄O₂₂

MW 914.74

InChIKey YUULFXAQUWEYNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 107

Rotat_Bonds 25

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 22

HB_Donor 16

HB_Acceptor 18

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.58

logP 4.4468

PSA 394.74

MR 223.123

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -779.98104

PM7_Total_Energy_ev -12358.8914

PM7_Electronic_Energy_ev -150358.28861

PM7_Dipole_Debye 5.60535

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 745.81

PM7_COSMO_Volue_cubic_ang 963.8

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 3.068537455410226

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

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4c5c(cc(c(c5O)O)O)C6C(Cc7c(cc(cc7O)O)O6)OC(=O)c8cc(c(c(c8)O)O)O)O)O)O

Canonical_SMILES Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)O

InChI 1/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2

InChI_3D 1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1

AuxInfo 1/0/N:1,2,3,4,9,10,7,8,5,6,39,40,13,14,27,28,17,18,15,16,29,30,21,22,23,24,25,26,19,20,43,44,11,12,33,34,35,36,31,32,41,42,37,38,55,56,57,58,49,50,51,52,53,54,61,62,63,64,59,60,45,46,47,48,65,66/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;d1s2;d3s4;d5s11;d6s12;;;d7s17;d8s18;s1;d2;s3;d4;s5;s6;s7d9;s8d10;s9d17;s10d18;d11;d12;d21s22;d23s24;d25s31;d26s32;s13;s14;s17;s18;s15;s16;s39s41;s40s42;d37;d38;s19s41;s20s42;s21;s22;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;s39;s39;s40;s40;s41;s42;s43;s44;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:7.4653,-1.0689,0;7.1678,.6404,0;-1.5756,7.7208,0;-1.2781,6.0115,0;5.0661,2.8144,0;.8236,3.8375,0;.868,1.5138,0;5.0217,5.1381,0;;5.8897,6.6519,0;3.4374,3.4122,0;2.4523,3.2397,0;6.8265,-.2995,0;-.9367,6.9515,0;4.0803,2.6463,0;1.8094,4.0057,0;1.736,-.0012,0;4.1537,6.6531,0;1.7374,1.0057,0;4.1523,5.6462,0;8.4557,-.8965,0;8.1582,.8128,0;-2.5659,7.5484,0;-2.2684,5.8391,0;5.4125,3.7581,0;.4772,2.8939,0;0,1.0057,0;5.8897,5.6462,0;.868,-.4978,0;5.0217,7.1497,0;3.7837,4.3558,0;2.106,2.2961,0;8.8071,.0452,0;-2.9174,6.6067,0;4.773,4.5336,0;1.1167,2.1184,0;5.8413,-.471,0;.0484,7.1229,0;2.6026,-.5032,0;3.2871,7.1551,0;3.4774,1.0034,0;2.4123,5.6485,0;3.4761,-.0036,0;2.4136,6.6555,0;5.4972,-1.4099,0;.3925,8.0619,0;2.6052,1.5109,0;3.2845,5.141,0;9.0945,-1.6659,0;8.4995,1.7527,0;-3.2048,8.3178,0;-2.6098,4.8992,0;6.3982,3.9262,0;-.5085,2.7258,0;-.8675,1.5031,0;6.7572,5.1488,0;.8675,-1.4978,0;5.0222,8.1497,0;3.1407,5.1217,0;2.749,1.5302,0;9.7923,.2167,0;-3.9026,6.4353,0;5.3759,6.1764,0;.5138,.4755,0;5.2002,.2965,0;.6895,6.3555,0;7.2926,-1.5381,0;6.8467,1.0237,0;-1.4029,8.19,0;-.957,5.6282,0;5.3859,2.4301,0;.5038,4.2219,0;.8678,2.0138,0;5.0219,4.6381,0;-.4327,-.2506,0;6.3224,6.9025,0;2.9228,-.8872,0;2.2803,-.8855,0;2.9669,7.5392,0;3.6094,7.5374,0;3.9696,.9156,0;1.9201,5.7363,0;3.6456,-.474,0;2.2441,7.1259,0;8.921,-2.1348,0;8.9918,1.8399,0;-3.0313,8.7868,0;-3.1021,4.812,0;6.7175,3.5413,0;-.8278,3.1106,0;-1.2998,1.2518,0;7.1895,5.4001,0;1.3004,-1.748,0;4.5894,8.3999,0;3.3116,5.5916,0;2.5781,1.0603,0;10.1128,-.1671,0;-4.2231,6.819,0;5.0556,6.5603,0;.8341,.0916,0;

Duplicates ChEBI9518

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9518.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9518.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9518.sdf

Formula	C₄₄H₃₄O₂₂
MW	914.74
InChIKey	YUULFXAQUWEYNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	107
Rotat_Bonds	25
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	22
HB_Donor	16
HB_Acceptor	18
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.58
logP	4.4468
PSA	394.74
MR	223.123
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-779.98104
PM7_Total_Energy_ev	-12358.8914
PM7_Electronic_Energy_ev	-150358.28861
PM7_Dipole_Debye	5.60535
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	745.81
PM7_COSMO_Volue_cubic_ang	963.8
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	3.068537455410226
OPENEYE_Name	[(2~{R},3~{R})-2-[2-[6-[(2~{R},3~{R})-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3,4-trihydroxy-phenyl]-3,4,5-trihydroxy-phenyl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4c5c(cc(c(c5O)O)O)C6C(Cc7c(cc(cc7O)O)O6)OC(=O)c8cc(c(c(c8)O)O)O)O)O)O
Canonical_SMILES	Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)O
InChI	1/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2
InChI_3D	1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
AuxInfo	1/0/N:1,2,3,4,9,10,7,8,5,6,39,40,13,14,27,28,17,18,15,16,29,30,21,22,23,24,25,26,19,20,43,44,11,12,33,34,35,36,31,32,41,42,37,38,55,56,57,58,49,50,51,52,53,54,61,62,63,64,59,60,45,46,47,48,65,66/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;d1s2;d3s4;d5s11;d6s12;;;d7s17;d8s18;s1;d2;s3;d4;s5;s6;s7d9;s8d10;s9d17;s10d18;d11;d12;d21s22;d23s24;d25s31;d26s32;s13;s14;s17;s18;s15;s16;s39s41;s40s42;d37;d38;s19s41;s20s42;s21;s22;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;s39;s39;s40;s40;s41;s42;s43;s44;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:7.4653,-1.0689,0;7.1678,.6404,0;-1.5756,7.7208,0;-1.2781,6.0115,0;5.0661,2.8144,0;.8236,3.8375,0;.868,1.5138,0;5.0217,5.1381,0;;5.8897,6.6519,0;3.4374,3.4122,0;2.4523,3.2397,0;6.8265,-.2995,0;-.9367,6.9515,0;4.0803,2.6463,0;1.8094,4.0057,0;1.736,-.0012,0;4.1537,6.6531,0;1.7374,1.0057,0;4.1523,5.6462,0;8.4557,-.8965,0;8.1582,.8128,0;-2.5659,7.5484,0;-2.2684,5.8391,0;5.4125,3.7581,0;.4772,2.8939,0;0,1.0057,0;5.8897,5.6462,0;.868,-.4978,0;5.0217,7.1497,0;3.7837,4.3558,0;2.106,2.2961,0;8.8071,.0452,0;-2.9174,6.6067,0;4.773,4.5336,0;1.1167,2.1184,0;5.8413,-.471,0;.0484,7.1229,0;2.6026,-.5032,0;3.2871,7.1551,0;3.4774,1.0034,0;2.4123,5.6485,0;3.4761,-.0036,0;2.4136,6.6555,0;5.4972,-1.4099,0;.3925,8.0619,0;2.6052,1.5109,0;3.2845,5.141,0;9.0945,-1.6659,0;8.4995,1.7527,0;-3.2048,8.3178,0;-2.6098,4.8992,0;6.3982,3.9262,0;-.5085,2.7258,0;-.8675,1.5031,0;6.7572,5.1488,0;.8675,-1.4978,0;5.0222,8.1497,0;3.1407,5.1217,0;2.749,1.5302,0;9.7923,.2167,0;-3.9026,6.4353,0;5.3759,6.1764,0;.5138,.4755,0;5.2002,.2965,0;.6895,6.3555,0;7.2926,-1.5381,0;6.8467,1.0237,0;-1.4029,8.19,0;-.957,5.6282,0;5.3859,2.4301,0;.5038,4.2219,0;.8678,2.0138,0;5.0219,4.6381,0;-.4327,-.2506,0;6.3224,6.9025,0;2.9228,-.8872,0;2.2803,-.8855,0;2.9669,7.5392,0;3.6094,7.5374,0;3.9696,.9156,0;1.9201,5.7363,0;3.6456,-.474,0;2.2441,7.1259,0;8.921,-2.1348,0;8.9918,1.8399,0;-3.0313,8.7868,0;-3.1021,4.812,0;6.7175,3.5413,0;-.8278,3.1106,0;-1.2998,1.2518,0;7.1895,5.4001,0;1.3004,-1.748,0;4.5894,8.3999,0;3.3116,5.5916,0;2.5781,1.0603,0;10.1128,-.1671,0;-4.2231,6.819,0;5.0556,6.5603,0;.8341,.0916,0;
Duplicates	ChEBI9518
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9518.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9518.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9518.sdf