CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185194_s0 (99852)

Formula C₂₈H₃₀O₁₈S

MW 686.59

InChIKey KZFFIXVVHRJFDF-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 18

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.58

logP -0.0065

PSA 286.79

MR 152.76

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -680.81819

PM7_Total_Energy_ev -9335.32108

PM7_Electronic_Energy_ev -92242.5514

PM7_Dipole_Debye 4.34047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 589.14

PM7_COSMO_Volue_cubic_ang 725

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 3.2256172043010753

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C)O)O)OC5C(C(CO5)(COS(=O)(=O)O)O)O)O

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@]([C@@H]1O)(O)COS(=O)(=O)O

InChI 1/C28H30O18S/c1-12(29)40-9-20-22(33)23(34)24(46-27-25(35)28(36,10-41-27)11-42-47(37,38)39)26(45-20)43-15-6-16(31)21-17(32)8-18(44-19(21)7-15)13-2-4-14(30)5-3-13/h2-8,20,22-27,30-31,33-36H,9-11H2,1H3,(H,37,38,39)/f/h37H

InChI_3D 1S/C28H30O18S/c1-12(29)40-9-20-22(33)23(34)24(46-27-25(35)28(36,10-41-27)11-42-47(37,38)39)26(45-20)43-15-6-16(31)21-17(32)8-18(44-19(21)7-15)13-2-4-14(30)5-3-13/h2-8,20,22-27,30-31,33-36H,9-11H2,1H3,(H,37,38,39)/t20-,22+,23-,24-,25-,26-,27-,28+/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,6,5,13,27,17,28,16,7,10,11,12,15,14,9,22,8,19,18,20,21,23,24,25,30,36,37,29,39,38,40,41,31,32,42,44,34,46,43,33,35,45,47/E:(2,3)(4,5)(37,38,39)/F:26,1,2,3,4,6,5,13,27,17,28,16,7,10,11,12,15,14,9,22,8,19,18,20,21,23,24,25,30,36,37,29,39,38,40,41,42,31,32,44,34,46,43,33,35,45,47/E:(2,3)(4,5)(38,39)/CRV:47.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s18;s18;;s19;s20;s21;s17s21;s16;s22;s25;d15;d16;;;s9s14;s17s24;s22s23;s10;s12;s18;s19;s21;s25;;s11s23;s16s27;s20s24;s28;d31d32s42s46;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s28;s28;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.2264,-3.5879,0;-4.0309,6.1801,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-1.2293,-4.5879,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;-.359,-3.0904,0;-6.1729,9.1287,0;-7.7897,7.9514,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-7.5699,9.3485,0;-1.5182,1.8762,0;-2.091,-3.0853,0;-3.3728,2.9499,0;-6.3927,7.7316,0;-6.9813,8.54,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-1.7293,-4.5864,0;-.7293,-4.5893,0;-1.2308,-5.0879,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-6.0729,5.2582,0;-7.367,9.8054,0;

Duplicates ChEBI185194_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185194_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185194_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185194_s0.sdf

Formula	C₂₈H₃₀O₁₈S
MW	686.59
InChIKey	KZFFIXVVHRJFDF-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	18
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.58
logP	-0.0065
PSA	286.79
MR	152.76
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-680.81819
PM7_Total_Energy_ev	-9335.32108
PM7_Electronic_Energy_ev	-92242.5514
PM7_Dipole_Debye	4.34047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	589.14
PM7_COSMO_Volue_cubic_ang	725
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	3.2256172043010753
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(sulfooxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC(=O)C)O)O)OC5C(C(CO5)(COS(=O)(=O)O)O)O)O
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@]([C@@H]1O)(O)COS(=O)(=O)O
InChI	1/C28H30O18S/c1-12(29)40-9-20-22(33)23(34)24(46-27-25(35)28(36,10-41-27)11-42-47(37,38)39)26(45-20)43-15-6-16(31)21-17(32)8-18(44-19(21)7-15)13-2-4-14(30)5-3-13/h2-8,20,22-27,30-31,33-36H,9-11H2,1H3,(H,37,38,39)/f/h37H
InChI_3D	1S/C28H30O18S/c1-12(29)40-9-20-22(33)23(34)24(46-27-25(35)28(36,10-41-27)11-42-47(37,38)39)26(45-20)43-15-6-16(31)21-17(32)8-18(44-19(21)7-15)13-2-4-14(30)5-3-13/h2-8,20,22-27,30-31,33-36H,9-11H2,1H3,(H,37,38,39)/t20-,22+,23-,24-,25-,26-,27-,28+/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,6,5,13,27,17,28,16,7,10,11,12,15,14,9,22,8,19,18,20,21,23,24,25,30,36,37,29,39,38,40,41,31,32,42,44,34,46,43,33,35,45,47/E:(2,3)(4,5)(37,38,39)/F:26,1,2,3,4,6,5,13,27,17,28,16,7,10,11,12,15,14,9,22,8,19,18,20,21,23,24,25,30,36,37,29,39,38,40,41,42,31,32,44,34,46,43,33,35,45,47/E:(2,3)(4,5)(38,39)/CRV:47.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s18;s18;;s19;s20;s21;s17s21;s16;s22;s25;d15;d16;;;s9s14;s17s24;s22s23;s10;s12;s18;s19;s21;s25;;s11s23;s16s27;s20s24;s28;d31d32s42s46;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s28;s28;s36;s37;s38;s39;s40;s41;s42;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.2264,-3.5879,0;-4.0309,6.1801,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-4.3671,4.5934,0;-2.083,-.3354,0;-2.3827,1.3736,0;-3.3729,4.6999,0;-4.7739,5.5085,0;-1.2293,-4.5879,0;-2.0881,-2.0854,0;-5.804,6.9232,0;2.5998,-1.5032,0;-.359,-3.0904,0;-6.1729,9.1287,0;-7.7897,7.9514,0;2.6052,1.5109,0;-3.161,5.6776,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-6.0313,4.0521,0;-5.6399,5.0083,0;-7.5699,9.3485,0;-1.5182,1.8762,0;-2.091,-3.0853,0;-3.3728,2.9499,0;-6.3927,7.7316,0;-6.9813,8.54,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.7372,6.5847,0;-4.4028,6.5142,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-4.2626,4.1044,0;-1.591,-.4246,0;-2.5542,1.8432,0;-2.8757,4.6467,0;-1.7293,-4.5864,0;-.7293,-4.5893,0;-1.2308,-5.0879,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;-5.3998,7.2175,0;-6.2082,6.6289,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-6.1351,3.563,0;-6.0729,5.2582,0;-7.367,9.8054,0;
Duplicates	ChEBI185194_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185194_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185194_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185194_s0.sdf