CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191482_s0 (105280)

Formula C₂₈H₃₂O₁₆

MW 624.55

InChIKey XROLKJQSNAPGKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.95

logP -1.3841

PSA 258.43

MR 145.848

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -600.40994

PM7_Total_Energy_ev -8594.29887

PM7_Electronic_Energy_ev -89205.9475

PM7_Dipole_Debye 1.82708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 525.56

PM7_COSMO_Volue_cubic_ang 676.48

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 2.8490766842303348

OPENEYE_Name 3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C28H32O16/c1-9-18(33)22(37)26(44-27-23(38)21(36)19(34)16(8-29)42-27)28(40-9)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3

InChI_3D 1S/C28H32O16/c1-9-18(33)22(37)26(44-27-23(38)21(36)19(34)16(8-29)42-27)28(40-9)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18+,19+,21+,22-,23+,26-,27-,28+/m1/s1

AuxInfo 1/0/N:26,27,1,2,3,5,4,28,22,6,11,9,12,10,8,23,7,19,18,14,16,17,20,13,15,21,24,25,41,34,33,35,39,38,29,36,37,40,42,31,30,32,43,44/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s19;s18;s20;s21;s22;;s23;d14;s8s13;s22s25;s23s24;s9;s11;s12;s16;s17;s18;s19;s20;s28;s10s27;s15s25;s21s24;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.6902,-1.224,0;4.037,-3.9651,0;9.0389,-2.1612,0;3.0515,-3.7955,0;7.7051,-1.0516,0;4.6811,-3.2001,0;2.7065,-2.8514,0;8.396,-2.934,0;7.0623,-1.8244,0;4.3361,-2.2559,0;1.1938,-3.7313,0;6.0895,4.5077,0;7.811,-4.5833,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.3471,-2.0768,0;7.4045,-2.7695,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;8.6845,.526,0;5.5528,-4.8396,0;10.549,-1.2769,0;3.0571,-5.5455,0;6.8375,-.5544,0;7.4766,-5.5257,0;5.2216,4.011,0;4.3408,-.5059,0;6.1964,-2.3246,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.1821,-1.1346,0;3.8671,-4.4353,0;9.3623,-2.5426,0;2.5593,-3.8834,0;7.8751,-.5814,0;5.0022,-3.5833,0;2.3831,-2.47,0;8.8306,-3.1813,0;6.74,-1.4421,0;4.8286,-2.1694,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;8.2822,-4.7504,0;7.3397,-4.4161,0;7.3841,2.7412,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.1167,.7774,0;5.553,-5.3396,0;10.9836,-1.5242,0;2.6249,-5.7969,0;6.8359,-.0544,0;7.8011,-5.9061,0;

Duplicates ChEBI191482_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191482_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191482_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191482_s0.sdf

Formula	C₂₈H₃₂O₁₆
MW	624.55
InChIKey	XROLKJQSNAPGKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.95
logP	-1.3841
PSA	258.43
MR	145.848
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-600.40994
PM7_Total_Energy_ev	-8594.29887
PM7_Electronic_Energy_ev	-89205.9475
PM7_Dipole_Debye	1.82708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	525.56
PM7_COSMO_Volue_cubic_ang	676.48
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	2.8490766842303348
OPENEYE_Name	3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C28H32O16/c1-9-18(33)22(37)26(44-27-23(38)21(36)19(34)16(8-29)42-27)28(40-9)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3
InChI_3D	1S/C28H32O16/c1-9-18(33)22(37)26(44-27-23(38)21(36)19(34)16(8-29)42-27)28(40-9)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18+,19+,21+,22-,23+,26-,27-,28+/m1/s1
AuxInfo	1/0/N:26,27,1,2,3,5,4,28,22,6,11,9,12,10,8,23,7,19,18,14,16,17,20,13,15,21,24,25,41,34,33,35,39,38,29,36,37,40,42,31,30,32,43,44/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s19;s18;s20;s21;s22;;s23;d14;s8s13;s22s25;s23s24;s9;s11;s12;s16;s17;s18;s19;s20;s28;s10s27;s15s25;s21s24;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.6902,-1.224,0;4.037,-3.9651,0;9.0389,-2.1612,0;3.0515,-3.7955,0;7.7051,-1.0516,0;4.6811,-3.2001,0;2.7065,-2.8514,0;8.396,-2.934,0;7.0623,-1.8244,0;4.3361,-2.2559,0;1.1938,-3.7313,0;6.0895,4.5077,0;7.811,-4.5833,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.3471,-2.0768,0;7.4045,-2.7695,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;8.6845,.526,0;5.5528,-4.8396,0;10.549,-1.2769,0;3.0571,-5.5455,0;6.8375,-.5544,0;7.4766,-5.5257,0;5.2216,4.011,0;4.3408,-.5059,0;6.1964,-2.3246,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.1821,-1.1346,0;3.8671,-4.4353,0;9.3623,-2.5426,0;2.5593,-3.8834,0;7.8751,-.5814,0;5.0022,-3.5833,0;2.3831,-2.47,0;8.8306,-3.1813,0;6.74,-1.4421,0;4.8286,-2.1694,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;8.2822,-4.7504,0;7.3397,-4.4161,0;7.3841,2.7412,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.1167,.7774,0;5.553,-5.3396,0;10.9836,-1.5242,0;2.6249,-5.7969,0;6.8359,-.0544,0;7.8011,-5.9061,0;
Duplicates	ChEBI191482_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191482_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191482_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191482_s0.sdf