CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194050_s0_t0 (107388)

Formula C₂₇H₃₄O₁₉S

MW 694.61

InChIKey PIMMFFQEMJYOIH-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 22

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 19

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.38

logP -3.5754

PSA 347.11

MR 148.948

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -754.30206

PM7_Total_Energy_ev -9561.69556

PM7_Electronic_Energy_ev -103301.40244

PM7_Dipole_Debye 8.15483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 557.86

PM7_COSMO_Volue_cubic_ang 721.71

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.238691500962155

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1~{S})-1,2,6-trihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-5-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-4-oxo-cyclohexa-2,5-dien-1-yl]tetrahydropyran-3-yl] hydrogen sulfate

SMILES c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)O)O)O)O)(C4C(C(C(C(O4)CO)O)O)OS(=O)(=O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)[C@@]1(O)C(=C(C(=O)CCc2ccc(cc2)O)C(=O)C(=C1O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)O

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

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

AuxInfo 1/1/N:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,27,19,18,22,16,9,10,14,23,43,34,29,37,38,41,28,44,40,39,35,36,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,27,19,18,22,16,9,10,14,23,43,34,29,37,38,41,28,44,40,39,35,36,42,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s17;s18;s19;s20;s23;s26;s27;;s16;d30d31s45s46;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.7024,2.1084,0;7.0391,3.2145,0;6.3432,1.3339,0;7.6799,2.44,0;6.0536,3.0447,0;7.3352,1.4958,0;3.1551,5.1892,0;1.8182,4.0831,0;2.5198,5.9615,0;1.1729,4.8538,0;2.8093,4.2509,0;4.1411,5.3561,0;-.8675,1.5027,0;-.1913,6.1163,0;-.8675,.4975,0;.1645,7.0564,0;;-.4707,7.8288,0;.8675,.4975,0;-1.4581,7.6706,0;-1.814,6.7305,0;.8675,1.5027,0;1.5287,5.7938,0;5.4161,3.8152,0;4.7786,4.5856,0;-2.9611,5.4089,0;1.4725,3.1448,0;3.4479,3.4813,0;4.4896,6.2934,0;1.1959,9.7948,0;2.714,8.4927,0;0,2.0104,0;-1.1824,5.9486,0;7.9727,.7254,0;2.8696,6.8984,0;.1869,4.6869,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-1.0465,9.4813,0;2.5912,.7997,0;-3.1772,7.9982,0;1.5376,6.7938,0;-3.6166,4.6537,0;2.4108,2.7991,0;2.606,9.9028,0;1.3039,8.3847,0;1.9549,9.1437,0;5.2092,2.0257,0;7.2127,3.6834,0;6.1676,.8658,0;8.1726,2.5249,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.1957,5.6163,0;-1.36,.5838,0;.5946,6.8013,0;-.321,-.3833,0;-.0347,8.0737,0;1.0376,.0273,0;-1.4508,8.1706,0;-2.2432,6.9869,0;1.3597,1.4149,0;5.8013,4.1339,0;5.0308,3.4964,0;4.3933,4.2669,0;5.1638,4.9044,0;-2.5835,5.0812,0;-3.3387,5.7367,0;1.0033,3.3177,0;7.7985,.2567,0;3.3628,6.9811,0;.0127,4.2182,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.7199,9.8599,0;2.9122,.4164,0;-3.3417,8.4703,0;1.9728,7.0399,0;-3.4535,4.1811,0;2.4957,2.3063,0;2.4401,10.3744,0;

Duplicates ChEBI194050_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t0.sdf

Formula	C₂₇H₃₄O₁₉S
MW	694.61
InChIKey	PIMMFFQEMJYOIH-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	22
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	19
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.38
logP	-3.5754
PSA	347.11
MR	148.948
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-754.30206
PM7_Total_Energy_ev	-9561.69556
PM7_Electronic_Energy_ev	-103301.40244
PM7_Dipole_Debye	8.15483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	557.86
PM7_COSMO_Volue_cubic_ang	721.71
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.238691500962155
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1~{S})-1,2,6-trihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-5-[(~{S})-hydroxy-[(2~{S},3~{R},4~{R},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]methyl]-4-oxo-cyclohexa-2,5-dien-1-yl]tetrahydropyran-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)O)O)O)O)(C4C(C(C(C(O4)CO)O)O)OS(=O)(=O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)[C@@]1(O)C(=C(C(=O)CCc2ccc(cc2)O)C(=O)C(=C1O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI	1/C27H34O19S/c28-7-13-17(33)21(37)23(46-47(41,42)43)26(45-13)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)39)19(35)22-20(36)16(32)12(31)8-44-22/h1-2,4-5,12-13,16-17,19-23,26,28-29,31-33,35-40H,3,6-8H2,(H,41,42,43)/f/h41H
InChI_3D	1S/C27H34O19S/c28-7-13-17(33)21(37)23(46-47(41,42)43)26(45-13)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)39)19(35)22-20(36)16(32)12(31)8-44-22/h1-2,4-5,12-13,16-17,19-23,26,28-29,31-33,35-40H,3,6-8H2,(H,41,42,43)/t12-,13-,16+,17-,19-,20+,21+,22-,23+,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,27,19,18,22,16,9,10,14,23,43,34,29,37,38,41,28,44,40,39,35,36,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,17,20,11,27,19,18,22,16,9,10,14,23,43,34,29,37,38,41,28,44,40,39,35,36,42,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s7;;;s13;s14;s15;s16;s17;s18;s20;s19;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s17;s18;s19;s20;s23;s26;s27;;s16;d30d31s45s46;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s25;s25;s26;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.7024,2.1084,0;7.0391,3.2145,0;6.3432,1.3339,0;7.6799,2.44,0;6.0536,3.0447,0;7.3352,1.4958,0;3.1551,5.1892,0;1.8182,4.0831,0;2.5198,5.9615,0;1.1729,4.8538,0;2.8093,4.2509,0;4.1411,5.3561,0;-.8675,1.5027,0;-.1913,6.1163,0;-.8675,.4975,0;.1645,7.0564,0;;-.4707,7.8288,0;.8675,.4975,0;-1.4581,7.6706,0;-1.814,6.7305,0;.8675,1.5027,0;1.5287,5.7938,0;5.4161,3.8152,0;4.7786,4.5856,0;-2.9611,5.4089,0;1.4725,3.1448,0;3.4479,3.4813,0;4.4896,6.2934,0;1.1959,9.7948,0;2.714,8.4927,0;0,2.0104,0;-1.1824,5.9486,0;7.9727,.7254,0;2.8696,6.8984,0;.1869,4.6869,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-1.0465,9.4813,0;2.5912,.7997,0;-3.1772,7.9982,0;1.5376,6.7938,0;-3.6166,4.6537,0;2.4108,2.7991,0;2.606,9.9028,0;1.3039,8.3847,0;1.9549,9.1437,0;5.2092,2.0257,0;7.2127,3.6834,0;6.1676,.8658,0;8.1726,2.5249,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.1957,5.6163,0;-1.36,.5838,0;.5946,6.8013,0;-.321,-.3833,0;-.0347,8.0737,0;1.0376,.0273,0;-1.4508,8.1706,0;-2.2432,6.9869,0;1.3597,1.4149,0;5.8013,4.1339,0;5.0308,3.4964,0;4.3933,4.2669,0;5.1638,4.9044,0;-2.5835,5.0812,0;-3.3387,5.7367,0;1.0033,3.3177,0;7.7985,.2567,0;3.3628,6.9811,0;.0127,4.2182,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.7199,9.8599,0;2.9122,.4164,0;-3.3417,8.4703,0;1.9728,7.0399,0;-3.4535,4.1811,0;2.4957,2.3063,0;2.4401,10.3744,0;
Duplicates	ChEBI194050_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194050_s0_t0.sdf