CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180717_s0 (96506)

Formula C₂₇H₃₀O₁₉S

MW 690.58

InChIKey YWZBHVXMHUKNCQ-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 19

HB_Donor 12

HB_Acceptor 15

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.32

logP -1.7799

PSA 343.18

MR 151.709

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -742.66214

PM7_Total_Energy_ev -9507.83778

PM7_Electronic_Energy_ev -99402.2645

PM7_Dipole_Debye 5.87907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 535.91

PM7_COSMO_Volue_cubic_ang 699.75

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.521

PM7_Electronigativity_ev 5.521

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.7752589794401783

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)OS(=O)(=O)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)c1c(O)c([C@H]2O[C@@H](CO)[C@H]([C@H]([C@@H]2O)O)OS(=O)(=O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O

InChI 1/C27H30O19S/c28-5-12-17(33)20(36)21(37)27(44-12)16-19(35)15(26-23(39)22(38)24(13(6-29)45-26)46-47(40,41)42)18(34)14-10(32)4-11(43-25(14)16)7-1-2-8(30)9(31)3-7/h1-4,12-13,17,20-24,26-31,33-39H,5-6H2,(H,40,41,42)/f/h40H

InChI_3D 1S/C27H30O19S/c28-5-12-17(33)20(36)21(37)27(44-12)16-19(35)15(26-23(39)22(38)24(13(6-29)45-26)46-47(40,41)42)18(34)14-10(32)4-11(43-25(14)16)7-1-2-8(30)9(31)3-7/h1-4,12-13,17,20-24,26-31,33-39H,5-6H2,(H,40,41,42)/t12-,13-,17-,20-,21-,22-,23-,24+,26+,27+/m0/s1

AuxInfo 1/1/N:1,2,3,13,26,27,4,9,10,15,14,24,25,5,7,6,22,11,12,20,18,21,19,23,8,17,16,43,44,34,35,28,42,36,37,40,38,41,39,29,30,45,31,32,33,46,47/E:(40,41,42)/F:1,2,3,13,26,27,4,9,10,15,14,24,25,5,7,6,22,11,12,20,18,21,19,23,8,17,16,43,44,34,35,28,42,36,37,40,38,41,39,45,29,30,31,32,33,46,47/E:(41,42)/CRV:47.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;;s4d13;s5s13;s6;s7;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;;;s8s14;s16s24;s17s25;s9;s10;s11;s12;s18;s19;s20;s21;s22;s26;s27;;s23;d29d30s45s46;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-1.5143,-.8772,0;1.857,3.0876,0;-.8655,-1.645,0;2.4989,3.8545,0;-1.2071,-2.5849,0;2.1611,4.7958,0;-2.1908,-2.7648,0;1.1714,4.972,0;-2.8396,-1.997,0;-.3392,5.8554,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-5.0701,-3.2864,0;-4.0625,-5.014,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;7.5989,3.3751,0;7.6045,1.3674,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;.6513,-2.5178,0;4.0167,4.7256,0;-1.1994,-4.3349,0;2.1656,6.5458,0;-1.2025,6.3601,0;-5.2312,-.6395,0;-5.4302,-4.654,0;-3.7025,-3.6464,0;-4.5663,-4.1502,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;1.6857,2.6179,0;-.5451,-1.2612,0;2.82,3.4713,0;-.7145,-2.6705,0;2.6538,4.8809,0;-2.0173,-3.2337,0;1.3441,5.4412,0;-3.1589,-2.3817,0;-.5916,5.4237,0;-.0868,6.287,0;-4.1147,-.6983,0;-4.6083,-1.568,0;7.5979,3.8751,0;8.0378,1.617,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;.6521,-3.0178,0;4.0179,5.2256,0;-.7653,-4.583,0;2.5992,6.7947,0;-1.6369,6.1126,0;-5.2348,-.1395,0;-5.8643,-4.4059,0;

Duplicates ChEBI180717_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180717_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180717_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180717_s0.sdf

Formula	C₂₇H₃₀O₁₉S
MW	690.58
InChIKey	YWZBHVXMHUKNCQ-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	19
HB_Donor	12
HB_Acceptor	15
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.32
logP	-1.7799
PSA	343.18
MR	151.709
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-742.66214
PM7_Total_Energy_ev	-9507.83778
PM7_Electronic_Energy_ev	-99402.2645
PM7_Dipole_Debye	5.87907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	535.91
PM7_COSMO_Volue_cubic_ang	699.75
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.521
PM7_Electronigativity_ev	5.521
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.7752589794401783
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-6-yl]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)OS(=O)(=O)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)c1c(O)c([C@H]2O[C@@H](CO)[C@H]([C@H]([C@@H]2O)O)OS(=O)(=O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O
InChI	1/C27H30O19S/c28-5-12-17(33)20(36)21(37)27(44-12)16-19(35)15(26-23(39)22(38)24(13(6-29)45-26)46-47(40,41)42)18(34)14-10(32)4-11(43-25(14)16)7-1-2-8(30)9(31)3-7/h1-4,12-13,17,20-24,26-31,33-39H,5-6H2,(H,40,41,42)/f/h40H
InChI_3D	1S/C27H30O19S/c28-5-12-17(33)20(36)21(37)27(44-12)16-19(35)15(26-23(39)22(38)24(13(6-29)45-26)46-47(40,41)42)18(34)14-10(32)4-11(43-25(14)16)7-1-2-8(30)9(31)3-7/h1-4,12-13,17,20-24,26-31,33-39H,5-6H2,(H,40,41,42)/t12-,13-,17-,20-,21-,22-,23-,24+,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,3,13,26,27,4,9,10,15,14,24,25,5,7,6,22,11,12,20,18,21,19,23,8,17,16,43,44,34,35,28,42,36,37,40,38,41,39,29,30,45,31,32,33,46,47/E:(40,41,42)/F:1,2,3,13,26,27,4,9,10,15,14,24,25,5,7,6,22,11,12,20,18,21,19,23,8,17,16,43,44,34,35,28,42,36,37,40,38,41,39,45,29,30,31,32,33,46,47/E:(41,42)/CRV:47.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;;s4d13;s5s13;s6;s7;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;;;s8s14;s16s24;s17s25;s9;s10;s11;s12;s18;s19;s20;s21;s22;s26;s27;;s23;d29d30s45s46;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;-1.5143,-.8772,0;1.857,3.0876,0;-.8655,-1.645,0;2.4989,3.8545,0;-1.2071,-2.5849,0;2.1611,4.7958,0;-2.1908,-2.7648,0;1.1714,4.972,0;-2.8396,-1.997,0;-.3392,5.8554,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-5.0701,-3.2864,0;-4.0625,-5.014,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;7.5989,3.3751,0;7.6045,1.3674,0;.8675,-1.4978,0;-.8675,1.5031,0;3.3729,2.2131,0;.6513,-2.5178,0;4.0167,4.7256,0;-1.1994,-4.3349,0;2.1656,6.5458,0;-1.2025,6.3601,0;-5.2312,-.6395,0;-5.4302,-4.654,0;-3.7025,-3.6464,0;-4.5663,-4.1502,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;1.6857,2.6179,0;-.5451,-1.2612,0;2.82,3.4713,0;-.7145,-2.6705,0;2.6538,4.8809,0;-2.0173,-3.2337,0;1.3441,5.4412,0;-3.1589,-2.3817,0;-.5916,5.4237,0;-.0868,6.287,0;-4.1147,-.6983,0;-4.6083,-1.568,0;7.5979,3.8751,0;8.0378,1.617,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.8058,2.4633,0;.6521,-3.0178,0;4.0179,5.2256,0;-.7653,-4.583,0;2.5992,6.7947,0;-1.6369,6.1126,0;-5.2348,-.1395,0;-5.8643,-4.4059,0;
Duplicates	ChEBI180717_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180717_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180717_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180717_s0.sdf