CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180857_s0 (96637)

Formula C₂₆H₂₈O₁₉S

MW 676.56

InChIKey ZMCTWFLMSDEVFH-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 19

HB_Donor 12

HB_Acceptor 15

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.57

logP -1.4352

PSA 343.18

MR 147.764

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -731.96071

PM7_Total_Energy_ev -9358.02064

PM7_Electronic_Energy_ev -94098.91766

PM7_Dipole_Debye 4.81357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 548.61

PM7_COSMO_Volue_cubic_ang 680.85

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 3.225374381188119

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

SMILES c1c(c(cc(c1O)O)O)c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)O)C5C(C(C(CO5)O)O)O

Canonical_SMILES O[C@H]1CO[C@@H]([C@H]([C@H]1O)O)c1c(O)c([C@@H]2O[C@H](COS(=O)(=O)O)[C@H]([C@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1cc(O)c(cc1O)O)O

InChI 1/C26H28O19S/c27-7-2-9(29)8(28)1-6(7)12-3-10(30)14-19(34)15(26-23(38)21(36)18(33)13(45-26)5-43-46(39,40)41)20(35)16(24(14)44-12)25-22(37)17(32)11(31)4-42-25/h1-3,11,13,17-18,21-23,25-29,31-38H,4-5H2,(H,39,40,41)/f/h39H

InChI_3D 1S/C26H28O19S/c27-7-2-9(29)8(28)1-6(7)12-3-10(30)14-19(34)15(26-23(38)21(36)18(33)13(45-26)5-43-46(39,40)41)20(35)16(24(14)44-12)25-22(37)17(32)11(31)4-42-25/h1-3,11,13,17-18,21-23,25-29,31-38H,4-5H2,(H,39,40,41)/t11-,13+,17-,18+,21+,22-,23+,25+,26-/m0/s1

AuxInfo 1/1/N:1,2,13,16,26,3,9,8,10,15,19,14,25,4,6,5,22,24,11,12,23,20,21,7,17,18,34,33,35,27,38,41,43,36,37,42,39,40,28,29,44,31,45,30,32,46/E:(39,40,41)/F:1,2,13,16,26,3,9,8,10,15,19,14,25,4,6,5,22,24,11,12,23,20,21,7,17,18,34,33,35,27,38,41,43,36,37,42,39,40,44,28,29,31,45,30,32,46/E:(40,41)/CRV:46.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;d4s5;s1;d2s3;s2d8;s4d6;d5s6;;s3d13;s4s13;;s5;s6;s16;s17;s18;s19s20;s21;s23;s24;s25;d15;;;s7s14;s16s17;s18s25;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s24;;s26;d28d29s44s45;s1;s2;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:4.344,2.5014,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;5.2157,3.002,0;5.208,.9968,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;.8676,2.5138,0;-1.5143,-.8772,0;2.1476,4.0573,0;.5198,3.4569,0;-.8655,-1.645,0;1.1616,4.2239,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-5.6072,.7238,0;-6.5945,-1.0155,0;2.6052,1.5109,0;1.8572,2.3377,0;-2.5046,-1.0493,0;5.2151,4.002,0;5.2042,-.0032,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;2.1367,5.8072,0;-.9928,2.5769,0;.6513,-2.5178,0;-.3569,5.0938,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-6.9705,.3478,0;-5.2312,-.6395,0;-6.1008,-.1459,0;3.9112,2.7518,0;6.5114,1.2451,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;.3754,2.4258,0;-1.685,-.4073,0;2.6396,4.1467,0;.1975,3.8392,0;-.5451,-1.2612,0;1.3301,4.6946,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;4.7819,4.2517,0;5.6363,-.2548,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.5682,6.0599,0;-1.4267,2.8254,0;.6521,-3.0178,0;-.3585,5.5938,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-6.9742,.8477,0;

Duplicates ChEBI180857_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180857_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180857_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180857_s0.sdf

Formula	C₂₆H₂₈O₁₉S
MW	676.56
InChIKey	ZMCTWFLMSDEVFH-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	19
HB_Donor	12
HB_Acceptor	15
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.57
logP	-1.4352
PSA	343.18
MR	147.764
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-731.96071
PM7_Total_Energy_ev	-9358.02064
PM7_Electronic_Energy_ev	-94098.91766
PM7_Dipole_Debye	4.81357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	548.61
PM7_COSMO_Volue_cubic_ang	680.85
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	3.225374381188119
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[5,7-dihydroxy-4-oxo-2-(2,4,5-trihydroxyphenyl)-8-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-6-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl hydrogen sulfate
SMILES	c1c(c(cc(c1O)O)O)c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)COS(=O)(=O)O)O)O)O)O)C5C(C(C(CO5)O)O)O
Canonical_SMILES	O[C@H]1CO[C@@H]([C@H]([C@H]1O)O)c1c(O)c([C@@H]2O[C@H](COS(=O)(=O)O)[C@H]([C@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1cc(O)c(cc1O)O)O
InChI	1/C26H28O19S/c27-7-2-9(29)8(28)1-6(7)12-3-10(30)14-19(34)15(26-23(38)21(36)18(33)13(45-26)5-43-46(39,40)41)20(35)16(24(14)44-12)25-22(37)17(32)11(31)4-42-25/h1-3,11,13,17-18,21-23,25-29,31-38H,4-5H2,(H,39,40,41)/f/h39H
InChI_3D	1S/C26H28O19S/c27-7-2-9(29)8(28)1-6(7)12-3-10(30)14-19(34)15(26-23(38)21(36)18(33)13(45-26)5-43-46(39,40)41)20(35)16(24(14)44-12)25-22(37)17(32)11(31)4-42-25/h1-3,11,13,17-18,21-23,25-29,31-38H,4-5H2,(H,39,40,41)/t11-,13+,17-,18+,21+,22-,23+,25+,26-/m0/s1
AuxInfo	1/1/N:1,2,13,16,26,3,9,8,10,15,19,14,25,4,6,5,22,24,11,12,23,20,21,7,17,18,34,33,35,27,38,41,43,36,37,42,39,40,28,29,44,31,45,30,32,46/E:(39,40,41)/F:1,2,13,16,26,3,9,8,10,15,19,14,25,4,6,5,22,24,11,12,23,20,21,7,17,18,34,33,35,27,38,41,43,36,37,42,39,40,44,28,29,31,45,30,32,46/E:(40,41)/CRV:46.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;d4s5;s1;d2s3;s2d8;s4d6;d5s6;;s3d13;s4s13;;s5;s6;s16;s17;s18;s19s20;s21;s23;s24;s25;d15;;;s7s14;s16s17;s18s25;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s24;;s26;d28d29s44s45;s1;s2;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:4.344,2.5014,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;5.2157,3.002,0;5.208,.9968,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.4955,3.1142,0;.8676,2.5138,0;-1.5143,-.8772,0;2.1476,4.0573,0;.5198,3.4569,0;-.8655,-1.645,0;1.1616,4.2239,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-5.6072,.7238,0;-6.5945,-1.0155,0;2.6052,1.5109,0;1.8572,2.3377,0;-2.5046,-1.0493,0;5.2151,4.002,0;5.2042,-.0032,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;2.1367,5.8072,0;-.9928,2.5769,0;.6513,-2.5178,0;-.3569,5.0938,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-6.9705,.3478,0;-5.2312,-.6395,0;-6.1008,-.1459,0;3.9112,2.7518,0;6.5114,1.2451,0;3.9084,-.2548,0;2.9269,3.3669,0;2.82,2.7338,0;.3754,2.4258,0;-1.685,-.4073,0;2.6396,4.1467,0;.1975,3.8392,0;-.5451,-1.2612,0;1.3301,4.6946,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;4.7819,4.2517,0;5.6363,-.2548,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.5682,6.0599,0;-1.4267,2.8254,0;.6521,-3.0178,0;-.3585,5.5938,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-6.9742,.8477,0;
Duplicates	ChEBI180857_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180857_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180857_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180857_s0.sdf