CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193933_s0_t0 (107277)

Formula C₂₇H₃₄O₁₉S

MW 694.61

InChIKey MDEHVAGYQGYXDB-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 19

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.05

logP -4.6809

PSA 347.11

MR 149.069

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -742.74614

PM7_Total_Energy_ev -9561.20261

PM7_Electronic_Energy_ev -99377.35195

PM7_Dipole_Debye 11.06088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 553.9

PM7_COSMO_Volue_cubic_ang 736.31

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -5.656

PM7_Electronigativity_ev 5.656

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 3.9146275085658346

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

SMILES c1cc(ccc1C=CC(=O)C2C(=O)C(=C(C(C2O)(C3C(C(C(C(O3)CO)O)O)O)O)O)C(C4C(C(C(CO4)O)O)O)O)OS(=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)OS(=O)(=O)O)C(=O)C(=C1O)[C@H]([C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C27H34O19S/c28-7-13-17(32)20(35)22(37)26(45-13)27(40)24(38)14(11(29)6-3-9-1-4-10(5-2-9)46-47(41,42)43)18(33)15(25(27)39)19(34)23-21(36)16(31)12(30)8-44-23/h1-6,12-14,16-17,19-24,26,28,30-32,34-40H,7-8H2,(H,41,42,43)/f/h41H

InChI_3D 1S/C27H34O19S/c28-7-13-17(32)20(35)22(37)26(45-13)27(40)24(38)14(11(29)6-3-9-1-4-10(5-2-9)46-47(41,42)43)18(33)15(25(27)39)19(34)23-21(36)16(31)12(30)8-44-23/h1-6,12-14,16-17,19-24,26,28,30-32,34-40H,7-8H2,(H,41,42,43)/b6-3+/t12-,13-,14+,16-,17-,19+,20-,21-,22-,23+,24-,26-,27+/m0/s1

AuxInfo 1/1/N:1,2,10,3,4,11,26,13,5,6,12,16,23,14,7,19,22,9,27,20,21,18,24,17,8,15,25,43,29,35,38,41,28,44,39,40,37,36,34,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,10,3,4,11,26,13,5,6,12,16,23,14,7,19,22,9,27,20,21,18,24,17,8,15,25,43,29,35,38,41,28,44,39,40,37,36,34,42,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;;s9s12;;s13;s14;s15;s16;s18;s19;s20;s22;s21;s8s15s17;s23;s7s24;d9;d12;;;s13s24;s15s23;s8;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;;s6;d30d31s45s46;s1;s2;s3;s4;s10;s11;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/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;-.8675,1.5027,0;3.1517,5.1933,0;-.1991,6.1004,0;-.8675,.4975,0;2.5132,5.9696,0;.1484,7.0436,0;;-.4936,7.8103,0;.8675,.4975,0;-1.4796,7.6434,0;-1.8271,6.7002,0;.8675,1.5027,0;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;10.4886,7.6508,0;12.0105,6.3532,0;0,2.0104,0;-1.1886,5.9239,0;.191,4.6787,0;-1.4629,-1.1481,0;1.9179,7.6152,0;1.276,8.3819,0;1.1236,-1.3417,0;-1.0841,9.4577,0;1.8525,.6702,0;-3.2015,7.9557,0;1.5237,6.7931,0;-3.6113,4.6075,0;2.4108,2.7991,0;11.8983,7.763,0;10.6008,6.241,0;11.2495,7.002,0;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;-.1991,5.6004,0;-1.36,.5838,0;2.9477,6.217,0;.5807,6.7923,0;-.321,-.3833,0;-.0599,8.059,0;1.0376,.0273,0;-1.4767,8.1434,0;-2.2587,6.9527,0;1.3597,1.4149,0;-2.582,5.0441,0;-3.343,5.6929,0;1.0033,3.3177,0;.0188,4.2092,0;-1.9551,-1.2359,0;2.2401,7.9976,0;1.1059,8.8521,0;.9521,-1.8113,0;-.7608,9.8391,0;2.1735,.2869,0;-3.3702,8.4264,0;1.0907,7.0431,0;-3.444,4.1363,0;2.4957,2.3063,0;11.731,8.2341,0;

Duplicates ChEBI193933_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193933_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193933_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193933_s0_t0.sdf

Formula	C₂₇H₃₄O₁₉S
MW	694.61
InChIKey	MDEHVAGYQGYXDB-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	19
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.05
logP	-4.6809
PSA	347.11
MR	149.069
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-742.74614
PM7_Total_Energy_ev	-9561.20261
PM7_Electronic_Energy_ev	-99377.35195
PM7_Dipole_Debye	11.06088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	553.9
PM7_COSMO_Volue_cubic_ang	736.31
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-5.656
PM7_Electronigativity_ev	5.656
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	3.9146275085658346
OPENEYE_Name	[4-[(~{E})-3-oxo-3-[(1~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-[(~{R})-hydroxy-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-2-oxo-5-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-3-en-1-yl]prop-1-enyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C=CC(=O)C2C(=O)C(=C(C(C2O)(C3C(C(C(C(O3)CO)O)O)O)O)O)C(C4C(C(C(CO4)O)O)O)O)OS(=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)OS(=O)(=O)O)C(=O)C(=C1O)[C@H]([C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C27H34O19S/c28-7-13-17(32)20(35)22(37)26(45-13)27(40)24(38)14(11(29)6-3-9-1-4-10(5-2-9)46-47(41,42)43)18(33)15(25(27)39)19(34)23-21(36)16(31)12(30)8-44-23/h1-6,12-14,16-17,19-24,26,28,30-32,34-40H,7-8H2,(H,41,42,43)/f/h41H
InChI_3D	1S/C27H34O19S/c28-7-13-17(32)20(35)22(37)26(45-13)27(40)24(38)14(11(29)6-3-9-1-4-10(5-2-9)46-47(41,42)43)18(33)15(25(27)39)19(34)23-21(36)16(31)12(30)8-44-23/h1-6,12-14,16-17,19-24,26,28,30-32,34-40H,7-8H2,(H,41,42,43)/b6-3+/t12-,13-,14+,16-,17-,19+,20-,21-,22-,23+,24-,26-,27+/m0/s1
AuxInfo	1/1/N:1,2,10,3,4,11,26,13,5,6,12,16,23,14,7,19,22,9,27,20,21,18,24,17,8,15,25,43,29,35,38,41,28,44,39,40,37,36,34,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,10,3,4,11,26,13,5,6,12,16,23,14,7,19,22,9,27,20,21,18,24,17,8,15,25,43,29,35,38,41,28,44,39,40,37,36,34,42,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;;s9s12;;s13;s14;s15;s16;s18;s19;s20;s22;s21;s8s15s17;s23;s7s24;d9;d12;;;s13s24;s15s23;s8;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;;s6;d30d31s45s46;s1;s2;s3;s4;s10;s11;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/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;-.8675,1.5027,0;3.1517,5.1933,0;-.1991,6.1004,0;-.8675,.4975,0;2.5132,5.9696,0;.1484,7.0436,0;;-.4936,7.8103,0;.8675,.4975,0;-1.4796,7.6434,0;-1.8271,6.7002,0;.8675,1.5027,0;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;10.4886,7.6508,0;12.0105,6.3532,0;0,2.0104,0;-1.1886,5.9239,0;.191,4.6787,0;-1.4629,-1.1481,0;1.9179,7.6152,0;1.276,8.3819,0;1.1236,-1.3417,0;-1.0841,9.4577,0;1.8525,.6702,0;-3.2015,7.9557,0;1.5237,6.7931,0;-3.6113,4.6075,0;2.4108,2.7991,0;11.8983,7.763,0;10.6008,6.241,0;11.2495,7.002,0;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;-.1991,5.6004,0;-1.36,.5838,0;2.9477,6.217,0;.5807,6.7923,0;-.321,-.3833,0;-.0599,8.059,0;1.0376,.0273,0;-1.4767,8.1434,0;-2.2587,6.9527,0;1.3597,1.4149,0;-2.582,5.0441,0;-3.343,5.6929,0;1.0033,3.3177,0;.0188,4.2092,0;-1.9551,-1.2359,0;2.2401,7.9976,0;1.1059,8.8521,0;.9521,-1.8113,0;-.7608,9.8391,0;2.1735,.2869,0;-3.3702,8.4264,0;1.0907,7.0431,0;-3.444,4.1363,0;2.4957,2.3063,0;11.731,8.2341,0;
Duplicates	ChEBI193933_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193933_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193933_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193933_s0_t0.sdf