CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185535_s0 (100159)

Formula C₄₀H₃₂O₂₃

MW 880.68

InChIKey KBVKYXGJABWIOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 63

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 23

HB_Donor 15

HB_Acceptor 19

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -3.17

logP 1.905

PSA 408.65

MR 206.174

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -828.03919

PM7_Total_Energy_ev -12135.41526

PM7_Electronic_Energy_ev -142466.73488

PM7_Dipole_Debye 4.43593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 690.97

PM7_COSMO_Volue_cubic_ang 928.3

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.2255

PM7_Electronigativity_ev 5.2255

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.4265090036391017

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-phenyl]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1cc(c(cc1C(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)COC(=O)c4cc(c(c(c4)O)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O)O)O)O)O

Canonical_SMILES O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O

InChI 1/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2

InChI_3D 1S/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2/t26-,33-,35-,36-,37-/m1/s1

AuxInfo 1/0/N:1,2,3,8,9,6,7,4,5,10,40,11,14,13,12,17,18,25,26,23,24,21,22,19,20,39,15,16,31,30,29,28,38,27,35,37,36,34,33,32,46,47,54,55,52,53,50,51,48,49,41,59,58,57,60,56,44,43,42,63,45,62,61/E:(4,5)(6,7)(8,9)(20,21)(22,23)(24,25)(45,46)(47,48)(49,50)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s1d3;d4s5;d6s7;d8s9;;;s2;s3d17;s4;d5;s6;d7;s8;d9;d10s15;s10d16;d15s16;d19s20;d21s22;d23s24;s11s15;s12;s13;s14;s16;s35;s36;s37;s38;s39;d31;d32;d33;d34;s35s39;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s38;s32s36;s33s37;s34s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s35;s36;s37;s38;s39;s40;s40;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:-6.6317,-.3863,0;-7.618,-.5518,0;-6.3397,-2.0967,0;-.5123,-3.6162,0;-2.1438,-3.026,0;3.7351,-1.7601,0;2.4049,-2.874,0;.8821,6.5568,0;2.5102,5.957,0;-4.2202,1.7905,0;-5.9908,-1.1539,0;-1.1588,-2.8533,0;2.7506,-1.9356,0;1.5242,5.79,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.9668,-1.4945,0;-7.3295,-2.2717,0;-.8542,-4.5615,0;-2.4858,-3.9712,0;4.3805,-2.5307,0;3.0503,-3.6447,0;1.2297,7.5,0;2.8577,6.9002,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-1.8427,-4.7438,0;4.0414,-3.4769,0;2.2192,7.6765,0;-4.2662,-.8568,0;-.8186,-1.9129,0;2.1086,-1.169,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.6264,-1.6254,0;.1659,-1.7374,0;2.4515,-.2296,0;.193,4.6819,0;0,2.0104,0;-8.9531,-1.6599,0;-7.6765,-3.2095,0;-.2077,-5.3244,0;-3.4707,-4.1439,0;5.3649,-2.3551,0;2.7046,-4.583,0;.5876,8.2667,0;3.8437,7.067,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-2.1829,-5.6841,0;4.6834,-4.2436,0;2.5649,8.6148,0;2.5912,.7997,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8182,4.0831,0;-6.4582,.0826,0;-7.9367,-.1666,0;-6.0192,-2.4805,0;-.0202,-3.5277,0;-2.4654,-2.6431,0;3.9059,-1.2901,0;1.9123,-2.9597,0;.3895,6.4712,0;2.8295,5.5722,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.2712,-1.2742,0;-8.1694,-3.2937,0;.2842,-5.2351,0;-3.6422,-4.6135,0;5.535,-1.8849,0;3.0245,-4.9673,0;.0951,8.1803,0;4.0179,7.5357,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.8608,-6.0665,0;5.1759,-4.1573,0;2.245,8.9991,0;2.7627,1.2694,0;

Duplicates ChEBI185535_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185535_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185535_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185535_s0.sdf

Formula	C₄₀H₃₂O₂₃
MW	880.68
InChIKey	KBVKYXGJABWIOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	63
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	23
HB_Donor	15
HB_Acceptor	19
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-3.17
logP	1.905
PSA	408.65
MR	206.174
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-828.03919
PM7_Total_Energy_ev	-12135.41526
PM7_Electronic_Energy_ev	-142466.73488
PM7_Dipole_Debye	4.43593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	690.97
PM7_COSMO_Volue_cubic_ang	928.3
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.2255
PM7_Electronigativity_ev	5.2255
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.4265090036391017
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-phenyl]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1cc(c(cc1C(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)COC(=O)c4cc(c(c(c4)O)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O)O)O)O)O
Canonical_SMILES	O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O
InChI	1/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2
InChI_3D	1S/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2/t26-,33-,35-,36-,37-/m1/s1
AuxInfo	1/0/N:1,2,3,8,9,6,7,4,5,10,40,11,14,13,12,17,18,25,26,23,24,21,22,19,20,39,15,16,31,30,29,28,38,27,35,37,36,34,33,32,46,47,54,55,52,53,50,51,48,49,41,59,58,57,60,56,44,43,42,63,45,62,61/E:(4,5)(6,7)(8,9)(20,21)(22,23)(24,25)(45,46)(47,48)(49,50)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s1d3;d4s5;d6s7;d8s9;;;s2;s3d17;s4;d5;s6;d7;s8;d9;d10s15;s10d16;d15s16;d19s20;d21s22;d23s24;s11s15;s12;s13;s14;s16;s35;s36;s37;s38;s39;d31;d32;d33;d34;s35s39;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s38;s32s36;s33s37;s34s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s35;s36;s37;s38;s39;s40;s40;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:-6.6317,-.3863,0;-7.618,-.5518,0;-6.3397,-2.0967,0;-.5123,-3.6162,0;-2.1438,-3.026,0;3.7351,-1.7601,0;2.4049,-2.874,0;.8821,6.5568,0;2.5102,5.957,0;-4.2202,1.7905,0;-5.9908,-1.1539,0;-1.1588,-2.8533,0;2.7506,-1.9356,0;1.5242,5.79,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.9668,-1.4945,0;-7.3295,-2.2717,0;-.8542,-4.5615,0;-2.4858,-3.9712,0;4.3805,-2.5307,0;3.0503,-3.6447,0;1.2297,7.5,0;2.8577,6.9002,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-1.8427,-4.7438,0;4.0414,-3.4769,0;2.2192,7.6765,0;-4.2662,-.8568,0;-.8186,-1.9129,0;2.1086,-1.169,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.6264,-1.6254,0;.1659,-1.7374,0;2.4515,-.2296,0;.193,4.6819,0;0,2.0104,0;-8.9531,-1.6599,0;-7.6765,-3.2095,0;-.2077,-5.3244,0;-3.4707,-4.1439,0;5.3649,-2.3551,0;2.7046,-4.583,0;.5876,8.2667,0;3.8437,7.067,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-2.1829,-5.6841,0;4.6834,-4.2436,0;2.5649,8.6148,0;2.5912,.7997,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8182,4.0831,0;-6.4582,.0826,0;-7.9367,-.1666,0;-6.0192,-2.4805,0;-.0202,-3.5277,0;-2.4654,-2.6431,0;3.9059,-1.2901,0;1.9123,-2.9597,0;.3895,6.4712,0;2.8295,5.5722,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-9.2712,-1.2742,0;-8.1694,-3.2937,0;.2842,-5.2351,0;-3.6422,-4.6135,0;5.535,-1.8849,0;3.0245,-4.9673,0;.0951,8.1803,0;4.0179,7.5357,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-1.8608,-6.0665,0;5.1759,-4.1573,0;2.245,8.9991,0;2.7627,1.2694,0;
Duplicates	ChEBI185535_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185535_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185535_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185535_s0.sdf