CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185514_s0 (100138)

Formula C₄₄H₃₆O₂₂

MW 916.76

InChIKey SKYSKYXPHIEIOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 66

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 29

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 22

HB_Donor 17

HB_Acceptor 19

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -3.17

logP 4.1838

PSA 405.74

MR 224.626

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -796.55561

PM7_Total_Energy_ev -12385.77387

PM7_Electronic_Energy_ev -155730.56605

PM7_Dipole_Debye 12.18701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 704.48

PM7_COSMO_Volue_cubic_ang 960.4

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.940964566204442

OPENEYE_Name [(2~{S},3~{S})-5,7-dihydroxy-8-[(1~{S},2~{S})-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2Cc3c(c(c(cc3O)O)C(c4cc(c(c(c4)O)O)O)C(Cc5c(cc(cc5O)O)O)OC(=O)c6cc(c(c(c6)O)O)O)OC2c7cc(c(c(c7)O)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)C[C@@H]([C@H](c1c(O)cc(c2c1O[C@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2

InChI_3D 1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2/t33-,34-,35+,41-/m0/s1

AuxInfo 1/0/N:7,8,5,6,3,4,1,2,9,10,42,39,11,16,14,13,12,28,18,15,31,32,29,30,26,27,24,25,22,23,20,21,44,41,43,17,36,35,34,33,40,19,38,37,56,59,60,57,58,54,55,52,53,50,51,48,49,64,63,62,61,46,45,66,65,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22)(25,26)(27,28)(29,30)(31,32)(46,47)(50,51)(52,53)(54,55)(56,57)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1s2;d3s4;d5s6;;d7s8;;;d15s17;s1;d2;s3;d4;s5;d6;s7;d8;d9s10;d11s15;s11d17;s9d18;d10s18;d20s21;d22s23;d24s25;d26s27;s12;s13;s15;s14;s39s40;s18;s16s17;s42s43;d37;d38;s19s40;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s41;s38s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s39;s39;s40;s41;s42;s42;s43;s44;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:7.1678,.6404,0;7.4653,-1.0689,0;-1.8675,7.0103,0;-.1325,7.011,0;3.4374,3.4122,0;5.0661,2.8144,0;1.7344,4.7616,0;-.0006,4.761,0;-4.3824,2.3899,0;-4.388,4.125,0;;6.8265,-.2995,0;-.9998,6.5131,0;4.0803,2.6463,0;1.736,-.0012,0;.867,4.2638,0;.868,1.5138,0;-2.8826,3.2625,0;1.7374,1.0057,0;8.1582,.8128,0;8.4557,-.8965,0;-1.8678,8.0155,0;-.1328,8.0162,0;3.7837,4.3558,0;5.4125,3.7581,0;1.734,5.7668,0;-.001,5.7662,0;-4.8877,3.2528,0;.868,-.4978,0;0,1.0057,0;-3.3823,2.3903,0;-3.3829,4.1343,0;8.8071,.0452,0;-1.0005,8.5235,0;4.773,4.5336,0;.8663,6.2742,0;5.8413,-.471,0;-.9992,4.7631,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.1326,3.2631,0;.8674,3.2638,0;-.1326,3.2634,0;5.4972,-1.4099,0;-1.865,4.2628,0;2.6052,1.5109,0;8.4995,1.7527,0;9.0945,-1.6659,0;-2.7355,8.5127,0;.7345,8.5139,0;3.1407,5.1217,0;6.3982,3.9262,0;3.2518,6.6379,0;-.8687,6.2633,0;-5.8877,3.2481,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8807,1.5252,0;-2.8858,5.0019,0;9.7923,.2167,0;-1.0008,9.5235,0;5.1175,5.4723,0;.866,7.2742,0;5.2002,.2965,0;-.133,4.2634,0;6.8467,1.0237,0;7.2926,-1.5381,0;-2.3,6.7596,0;.3003,6.7605,0;2.9449,3.326,0;5.3859,2.4301,0;2.1671,4.5111,0;-.4332,4.5102,0;-4.6309,1.9561,0;-4.6407,4.5565,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-1.1328,3.7631,0;-1.1324,2.7631,0;1.3674,3.264,0;-.1324,2.7634,0;8.1778,2.1355,0;9.5873,-1.5816,0;-3.1677,8.2612,0;.7358,9.0139,0;3.3116,5.5916,0;6.5719,4.395,0;3.2531,7.1379,0;-.8703,6.7633,0;-6.1357,2.8139,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.1299,1.0917,0;-3.1372,5.4341,0;9.9643,.6861,0;-1.4339,9.7734,0;4.7972,5.8562,0;1.2989,7.5244,0;

Duplicates ChEBI185514_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185514_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185514_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185514_s0.sdf

Formula	C₄₄H₃₆O₂₂
MW	916.76
InChIKey	SKYSKYXPHIEIOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	66
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	29
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	22
HB_Donor	17
HB_Acceptor	19
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-3.17
logP	4.1838
PSA	405.74
MR	224.626
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-796.55561
PM7_Total_Energy_ev	-12385.77387
PM7_Electronic_Energy_ev	-155730.56605
PM7_Dipole_Debye	12.18701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	704.48
PM7_COSMO_Volue_cubic_ang	960.4
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.940964566204442
OPENEYE_Name	[(2~{S},3~{S})-5,7-dihydroxy-8-[(1~{S},2~{S})-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2Cc3c(c(c(cc3O)O)C(c4cc(c(c(c4)O)O)O)C(Cc5c(cc(cc5O)O)O)OC(=O)c6cc(c(c(c6)O)O)O)OC2c7cc(c(c(c7)O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)C[C@@H]([C@H](c1c(O)cc(c2c1O[C@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2
InChI_3D	1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2/t33-,34-,35+,41-/m0/s1
AuxInfo	1/0/N:7,8,5,6,3,4,1,2,9,10,42,39,11,16,14,13,12,28,18,15,31,32,29,30,26,27,24,25,22,23,20,21,44,41,43,17,36,35,34,33,40,19,38,37,56,59,60,57,58,54,55,52,53,50,51,48,49,64,63,62,61,46,45,66,65,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22)(25,26)(27,28)(29,30)(31,32)(46,47)(50,51)(52,53)(54,55)(56,57)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1s2;d3s4;d5s6;;d7s8;;;d15s17;s1;d2;s3;d4;s5;d6;s7;d8;d9s10;d11s15;s11d17;s9d18;d10s18;d20s21;d22s23;d24s25;d26s27;s12;s13;s15;s14;s39s40;s18;s16s17;s42s43;d37;d38;s19s40;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s41;s38s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s39;s39;s40;s41;s42;s42;s43;s44;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:7.1678,.6404,0;7.4653,-1.0689,0;-1.8675,7.0103,0;-.1325,7.011,0;3.4374,3.4122,0;5.0661,2.8144,0;1.7344,4.7616,0;-.0006,4.761,0;-4.3824,2.3899,0;-4.388,4.125,0;;6.8265,-.2995,0;-.9998,6.5131,0;4.0803,2.6463,0;1.736,-.0012,0;.867,4.2638,0;.868,1.5138,0;-2.8826,3.2625,0;1.7374,1.0057,0;8.1582,.8128,0;8.4557,-.8965,0;-1.8678,8.0155,0;-.1328,8.0162,0;3.7837,4.3558,0;5.4125,3.7581,0;1.734,5.7668,0;-.001,5.7662,0;-4.8877,3.2528,0;.868,-.4978,0;0,1.0057,0;-3.3823,2.3903,0;-3.3829,4.1343,0;8.8071,.0452,0;-1.0005,8.5235,0;4.773,4.5336,0;.8663,6.2742,0;5.8413,-.471,0;-.9992,4.7631,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.1326,3.2631,0;.8674,3.2638,0;-.1326,3.2634,0;5.4972,-1.4099,0;-1.865,4.2628,0;2.6052,1.5109,0;8.4995,1.7527,0;9.0945,-1.6659,0;-2.7355,8.5127,0;.7345,8.5139,0;3.1407,5.1217,0;6.3982,3.9262,0;3.2518,6.6379,0;-.8687,6.2633,0;-5.8877,3.2481,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8807,1.5252,0;-2.8858,5.0019,0;9.7923,.2167,0;-1.0008,9.5235,0;5.1175,5.4723,0;.866,7.2742,0;5.2002,.2965,0;-.133,4.2634,0;6.8467,1.0237,0;7.2926,-1.5381,0;-2.3,6.7596,0;.3003,6.7605,0;2.9449,3.326,0;5.3859,2.4301,0;2.1671,4.5111,0;-.4332,4.5102,0;-4.6309,1.9561,0;-4.6407,4.5565,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-1.1328,3.7631,0;-1.1324,2.7631,0;1.3674,3.264,0;-.1324,2.7634,0;8.1778,2.1355,0;9.5873,-1.5816,0;-3.1677,8.2612,0;.7358,9.0139,0;3.3116,5.5916,0;6.5719,4.395,0;3.2531,7.1379,0;-.8703,6.7633,0;-6.1357,2.8139,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.1299,1.0917,0;-3.1372,5.4341,0;9.9643,.6861,0;-1.4339,9.7734,0;4.7972,5.8562,0;1.2989,7.5244,0;
Duplicates	ChEBI185514_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185514_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185514_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185514_s0.sdf