CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194045_s0_t0 (107378)

Formula C₂₇H₃₄O₁₉S

MW 694.61

InChIKey DBJIRFHGMCGWTH-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 -6.04

logP -3.5754

PSA 347.11

MR 148.948

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -749.16385

PM7_Total_Energy_ev -9561.47496

PM7_Electronic_Energy_ev -104315.30955

PM7_Dipole_Debye 5.8585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 515.16

PM7_COSMO_Volue_cubic_ang 728.38

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.3524444976076553

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

SMILES c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)OS(=O)(=O)O)O)O)O)(C4C(C(C(C(O4)CO)O)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(=C(C(=O)CCc2ccc(cc2)O)C(=O)C(=C1O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)OS(=O)(=O)O)O)O)O

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

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

AuxInfo 1/1/N:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,19,11,27,17,16,20,18,22,9,10,14,23,43,34,29,37,40,28,44,39,38,41,35,36,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,19,11,27,17,16,20,18,22,9,10,14,23,43,34,29,37,40,28,44,39,38,41,35,36,42,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s7;;;s13;s14;s16;s15;s17;s18;s19;s20;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s16;s17;s19;s20;s23;s26;s27;;s18;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;;-1.4581,7.6706,0;.8675,.4975,0;-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;2.5323,-1.4663,0;.999,-2.7504,0;0,2.0104,0;-1.1824,5.9486,0;7.9727,.7254,0;3.132,7.601,0;.1869,4.6869,0;-1.4629,-1.1481,0;1.3039,8.3847,0;-1.0465,9.4813,0;-3.1772,7.9982,0;2.5912,.7997,0;1.5376,6.7938,0;-3.6166,4.6537,0;2.4108,2.7991,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;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;-.0347,8.0737,0;-.321,-.3833,0;-1.4508,8.1706,0;1.0376,.0273,0;-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;3.6251,7.6837,0;.0127,4.2182,0;-1.9551,-1.2359,0;1.138,8.8564,0;-.7199,9.8599,0;-3.3417,8.4703,0;2.9122,.4164,0;1.9728,7.0399,0;-3.4535,4.1811,0;2.4957,2.3063,0;2.9002,-2.7887,0;

Duplicates ChEBI194045_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194045_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194045_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194045_s0_t0.sdf

Formula	C₂₇H₃₄O₁₉S
MW	694.61
InChIKey	DBJIRFHGMCGWTH-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	-6.04
logP	-3.5754
PSA	347.11
MR	148.948
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-749.16385
PM7_Total_Energy_ev	-9561.47496
PM7_Electronic_Energy_ev	-104315.30955
PM7_Dipole_Debye	5.8585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	515.16
PM7_COSMO_Volue_cubic_ang	728.38
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.3524444976076553
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{S})-3,5-dihydroxy-2-[(~{S})-hydroxy-[(3~{S})-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohexa-1,4-dien-1-yl]methyl]tetrahydropyran-4-yl] hydrogen sulfate
SMILES	c1cc(ccc1CCC(=O)C2=C(C(C(=C(C2=O)C(C3C(C(C(CO3)O)OS(=O)(=O)O)O)O)O)(C4C(C(C(C(O4)CO)O)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(=C(C(=O)CCc2ccc(cc2)O)C(=O)C(=C1O)[C@@H]([C@@H]1OC[C@@H]([C@H]([C@H]1O)OS(=O)(=O)O)O)O)O
InChI	1/C27H34O19S/c28-7-13-16(32)19(35)20(36)26(45-13)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)17(33)15(25(27)39)18(34)23-21(37)22(12(31)8-44-23)46-47(41,42)43/h1-2,4-5,12-13,16,18-23,26,28-29,31-32,34-40H,3,6-8H2,(H,41,42,43)/f/h41H
InChI_3D	1S/C27H34O19S/c28-7-13-16(32)19(35)20(36)26(45-13)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)17(33)15(25(27)39)18(34)23-21(37)22(12(31)8-44-23)46-47(41,42)43/h1-2,4-5,12-13,16,18-23,26,28-29,31-32,34-40H,3,6-8H2,(H,41,42,43)/t12-,13-,16-,18-,19+,20+,21+,22+,23-,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,19,11,27,17,16,20,18,22,9,10,14,23,43,34,29,37,40,28,44,39,38,41,35,36,42,30,31,45,32,33,46,47/E:(1,2)(4,5)(41,42,43)/F:1,2,24,3,4,25,26,13,5,6,12,15,21,7,8,19,11,27,17,16,20,18,22,9,10,14,23,43,34,29,37,40,28,44,39,38,41,35,36,42,45,30,31,32,33,46,47/E:(1,2)(4,5)(42,43)/CRV:47.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;d8;s7s8;s7;;;s13;s14;s16;s15;s17;s18;s19;s20;s9s10s14;s5;s12s24;s21;s8s22;d11;d12;;;s13s22;s14s21;s6;s9;s10;s15;s16;s17;s19;s20;s23;s26;s27;;s18;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;;-1.4581,7.6706,0;.8675,.4975,0;-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;2.5323,-1.4663,0;.999,-2.7504,0;0,2.0104,0;-1.1824,5.9486,0;7.9727,.7254,0;3.132,7.601,0;.1869,4.6869,0;-1.4629,-1.1481,0;1.3039,8.3847,0;-1.0465,9.4813,0;-3.1772,7.9982,0;2.5912,.7997,0;1.5376,6.7938,0;-3.6166,4.6537,0;2.4108,2.7991,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;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;-.0347,8.0737,0;-.321,-.3833,0;-1.4508,8.1706,0;1.0376,.0273,0;-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;3.6251,7.6837,0;.0127,4.2182,0;-1.9551,-1.2359,0;1.138,8.8564,0;-.7199,9.8599,0;-3.3417,8.4703,0;2.9122,.4164,0;1.9728,7.0399,0;-3.4535,4.1811,0;2.4957,2.3063,0;2.9002,-2.7887,0;
Duplicates	ChEBI194045_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194045_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194045_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194045_s0_t0.sdf