CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185348_s0_t1 (99982)

Formula C₃₃H₄₀O₂₂

MW 788.67

InChIKey USNKYIOKAFMIKS-ZEKDKQCTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 97

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 22

HB_Donor 15

HB_Acceptor 18

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 21

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -5.51

logP -7.6723

PSA 391.58

MR 171.603

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -950.9575

PM7_Total_Energy_ev -11092.31362

PM7_Electronic_Energy_ev -119503.62632

PM7_Dipole_Debye 23.3068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.104

PM7_LUMO_Energy_ev 2.751

PM7_COSMO_Area_square_ang 662.49

PM7_COSMO_Volue_cubic_ang 833.22

PM7_Electron_Affinity_ev -2.751

PM7_Ionization_Energy_ev 4.104

PM7_Energy_Gap_ev 6.855

PM7_Global_Hardness_ev 3.4275

PM7_Global_Softness_ev 0.29175784099197666

PM7_Chemical_Potential_ev -0.6765

PM7_Electronigativity_ev 0.6765

PM7_Back_Donation_Energy_ev -0.856875

PM7_Electrophilicity_ev 0.06676181619256018

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(~{E})-3-[(1~{R},5~{S},6~{R})-5,6-dihydroxy-3-[(~{R})-hydroxy-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-2-oxido-4-oxo-5-[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-2-en-1-yl]-3-oxo-prop-1-enyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1cc(ccc1C=CC(=O)C2C(=C(C(=O)C(C2O)(C3C(C(C(C(O3)CO)O)O)O)O)C(C4C(C(C(CO4)O)O)O)O)[O-])OC5C(C(C(C(O5)C(=O)[O-])O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)[C@@]1(O)[C@H](O)[C@@H](C(=O)/C=C/c2ccc(cc2)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)C(=C(C1=O)[C@H]([C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C33H42O22/c34-7-13-17(38)20(41)24(45)30(54-13)33(51)28(47)14(18(39)15(29(33)48)19(40)26-22(43)16(37)12(36)8-52-26)11(35)6-3-9-1-4-10(5-2-9)53-32-25(46)21(42)23(44)27(55-32)31(49)50/h1-6,12-14,16-17,19-28,30,32,34,36-47,51H,7-8H2,(H,49,50)/p-2/fC33H40O22/h39h/q-2

InChI_3D 1S/C33H42O22/c34-7-13-17(38)20(41)24(45)30(54-13)33(51)28(47)14(18(39)15(29(33)48)19(40)26-22(43)16(37)12(36)8-52-26)11(35)6-3-9-1-4-10(5-2-9)53-32-25(46)21(42)23(44)27(55-32)31(49)50/h1-6,12-14,16-17,19-28,30,32,34,36-47,51H,7-8H2,(H,49,50)/b6-3+/t12-,13+,14-,16-,17+,19+,20+,21-,22-,23+,24-,25-,26+,27+,28+,30-,32-,33+/m0/s1

AuxInfo 1/1/N:1,2,10,3,4,11,32,14,5,6,12,18,28,15,7,22,26,9,33,24,23,25,20,21,27,29,16,19,8,17,13,30,31,53,35,42,46,50,34,54,48,47,49,44,45,51,43,40,36,41,52,37,55,39,38/E:(1,2)(4,5)(49,50)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOO-OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s5;w10;s11;;;s9s12;s13;;s14;s15;s16;s17;s18;s20;s21;s22;s24;s23;s26;s25;s27;s8s17s19;s28;s7s29;s9;d12;d13;s14s29;s16s30;s17s28;d8;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s31;s32;s33;s6s30;s1;s2;s3;s4;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s33;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:7.5493,7.686,0;7.2346,5.9798,0;8.5379,7.5037,0;8.2232,5.7975,0;6.9027,6.9231,0;8.8798,6.5585,0;1.8182,4.0831,0;1.1762,4.8499,0;2.8042,4.2501,0;5.9193,7.1045,0;5.2705,6.3436,0;4.2871,6.525,0;12.14,5.5382,0;-.8675,1.5027,0;3.1517,5.1933,0;12.14,6.5382,0;-.1991,6.1004,0;-.8675,.4975,0;2.5132,5.9696,0;12.4875,7.4815,0;.1484,7.0436,0;;11.8455,8.2482,0;-.4936,7.8103,0;.8675,.4975,0;-1.4796,7.6434,0;10.8595,8.0813,0;-1.8271,6.7002,0;.8675,1.5027,0;10.512,7.138,0;1.5237,5.7931,0;-2.9625,5.3685,0;1.4725,3.1448,0;3.4429,3.4806,0;3.9525,7.4673,0;11.274,5.0382,0;0,2.0104,0;11.1505,6.3617,0;-1.1886,5.9239,0;.191,4.6787,0;13.006,5.0382,0;-1.4629,-1.1481,0;1.9179,7.6152,0;13.6151,8.8198,0;1.276,8.3819,0;1.1236,-1.3417,0;11.255,9.8956,0;-1.0841,9.4577,0;1.8525,.6702,0;-3.2015,7.9557,0;9.8756,8.2597,0;1.5237,6.7931,0;-3.6113,4.6075,0;2.4108,2.7991,0;9.8632,6.3771,0;7.3813,8.1569,0;6.9097,5.5998,0;8.8611,7.8851,0;8.3891,5.3258,0;5.752,7.5757,0;5.4378,5.8724,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.5833,4.9407,0;12.6322,6.4504,0;-.1991,5.6004,0;-1.36,.5838,0;2.9477,6.217,0;12.9198,7.2302,0;.5807,6.7923,0;-.321,-.3833,0;12.2793,8.4969,0;-.0599,8.059,0;1.0376,.0273,0;-1.4767,8.1434,0;10.8624,8.5813,0;-2.2587,6.9527,0;1.3597,1.4149,0;10.0805,7.3906,0;-2.582,5.0441,0;-3.343,5.6929,0;1.0033,3.3177,0;-1.9551,-1.2359,0;2.2401,7.9976,0;14.1073,8.732,0;1.1059,8.8521,0;.9521,-1.8113,0;11.5783,10.277,0;-.7608,9.8391,0;2.1735,.2869,0;-3.3702,8.4264,0;9.7069,8.7304,0;1.0907,7.0431,0;-3.444,4.1363,0;2.4957,2.3063,0;

Duplicates ChEBI185348_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185348_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185348_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185348_s0_t1.sdf

Formula	C₃₃H₄₀O₂₂
MW	788.67
InChIKey	USNKYIOKAFMIKS-ZEKDKQCTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	97
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	22
HB_Donor	15
HB_Acceptor	18
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	21
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-5.51
logP	-7.6723
PSA	391.58
MR	171.603
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-950.9575
PM7_Total_Energy_ev	-11092.31362
PM7_Electronic_Energy_ev	-119503.62632
PM7_Dipole_Debye	23.3068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.104
PM7_LUMO_Energy_ev	2.751
PM7_COSMO_Area_square_ang	662.49
PM7_COSMO_Volue_cubic_ang	833.22
PM7_Electron_Affinity_ev	-2.751
PM7_Ionization_Energy_ev	4.104
PM7_Energy_Gap_ev	6.855
PM7_Global_Hardness_ev	3.4275
PM7_Global_Softness_ev	0.29175784099197666
PM7_Chemical_Potential_ev	-0.6765
PM7_Electronigativity_ev	0.6765
PM7_Back_Donation_Energy_ev	-0.856875
PM7_Electrophilicity_ev	0.06676181619256018
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[(~{E})-3-[(1~{R},5~{S},6~{R})-5,6-dihydroxy-3-[(~{R})-hydroxy-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-2-oxido-4-oxo-5-[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-2-en-1-yl]-3-oxo-prop-1-enyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(ccc1C=CC(=O)C2C(=C(C(=O)C(C2O)(C3C(C(C(C(O3)CO)O)O)O)O)C(C4C(C(C(CO4)O)O)O)O)[O-])OC5C(C(C(C(O5)C(=O)[O-])O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)[C@@]1(O)[C@H](O)[C@@H](C(=O)/C=C/c2ccc(cc2)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)C(=C(C1=O)[C@H]([C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C33H42O22/c34-7-13-17(38)20(41)24(45)30(54-13)33(51)28(47)14(18(39)15(29(33)48)19(40)26-22(43)16(37)12(36)8-52-26)11(35)6-3-9-1-4-10(5-2-9)53-32-25(46)21(42)23(44)27(55-32)31(49)50/h1-6,12-14,16-17,19-28,30,32,34,36-47,51H,7-8H2,(H,49,50)/p-2/fC33H40O22/h39h/q-2
InChI_3D	1S/C33H42O22/c34-7-13-17(38)20(41)24(45)30(54-13)33(51)28(47)14(18(39)15(29(33)48)19(40)26-22(43)16(37)12(36)8-52-26)11(35)6-3-9-1-4-10(5-2-9)53-32-25(46)21(42)23(44)27(55-32)31(49)50/h1-6,12-14,16-17,19-28,30,32,34,36-47,51H,7-8H2,(H,49,50)/b6-3+/t12-,13+,14-,16-,17+,19+,20+,21-,22-,23+,24-,25-,26+,27+,28+,30-,32-,33+/m0/s1
AuxInfo	1/1/N:1,2,10,3,4,11,32,14,5,6,12,18,28,15,7,22,26,9,33,24,23,25,20,21,27,29,16,19,8,17,13,30,31,53,35,42,46,50,34,54,48,47,49,44,45,51,43,40,36,41,52,37,55,39,38/E:(1,2)(4,5)(49,50)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOO-OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s5;w10;s11;;;s9s12;s13;;s14;s15;s16;s17;s18;s20;s21;s22;s24;s23;s26;s25;s27;s8s17s19;s28;s7s29;s9;d12;d13;s14s29;s16s30;s17s28;d8;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s31;s32;s33;s6s30;s1;s2;s3;s4;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s33;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:7.5493,7.686,0;7.2346,5.9798,0;8.5379,7.5037,0;8.2232,5.7975,0;6.9027,6.9231,0;8.8798,6.5585,0;1.8182,4.0831,0;1.1762,4.8499,0;2.8042,4.2501,0;5.9193,7.1045,0;5.2705,6.3436,0;4.2871,6.525,0;12.14,5.5382,0;-.8675,1.5027,0;3.1517,5.1933,0;12.14,6.5382,0;-.1991,6.1004,0;-.8675,.4975,0;2.5132,5.9696,0;12.4875,7.4815,0;.1484,7.0436,0;;11.8455,8.2482,0;-.4936,7.8103,0;.8675,.4975,0;-1.4796,7.6434,0;10.8595,8.0813,0;-1.8271,6.7002,0;.8675,1.5027,0;10.512,7.138,0;1.5237,5.7931,0;-2.9625,5.3685,0;1.4725,3.1448,0;3.4429,3.4806,0;3.9525,7.4673,0;11.274,5.0382,0;0,2.0104,0;11.1505,6.3617,0;-1.1886,5.9239,0;.191,4.6787,0;13.006,5.0382,0;-1.4629,-1.1481,0;1.9179,7.6152,0;13.6151,8.8198,0;1.276,8.3819,0;1.1236,-1.3417,0;11.255,9.8956,0;-1.0841,9.4577,0;1.8525,.6702,0;-3.2015,7.9557,0;9.8756,8.2597,0;1.5237,6.7931,0;-3.6113,4.6075,0;2.4108,2.7991,0;9.8632,6.3771,0;7.3813,8.1569,0;6.9097,5.5998,0;8.8611,7.8851,0;8.3891,5.3258,0;5.752,7.5757,0;5.4378,5.8724,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.5833,4.9407,0;12.6322,6.4504,0;-.1991,5.6004,0;-1.36,.5838,0;2.9477,6.217,0;12.9198,7.2302,0;.5807,6.7923,0;-.321,-.3833,0;12.2793,8.4969,0;-.0599,8.059,0;1.0376,.0273,0;-1.4767,8.1434,0;10.8624,8.5813,0;-2.2587,6.9527,0;1.3597,1.4149,0;10.0805,7.3906,0;-2.582,5.0441,0;-3.343,5.6929,0;1.0033,3.3177,0;-1.9551,-1.2359,0;2.2401,7.9976,0;14.1073,8.732,0;1.1059,8.8521,0;.9521,-1.8113,0;11.5783,10.277,0;-.7608,9.8391,0;2.1735,.2869,0;-3.3702,8.4264,0;9.7069,8.7304,0;1.0907,7.0431,0;-3.444,4.1363,0;2.4957,2.3063,0;
Duplicates	ChEBI185348_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185348_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185348_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185348_s0_t1.sdf