CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193097 (106526)

Formula C₂₁H₁₉O₁₂

MW 463.37

InChIKey XENHPQQLDPAYIJ-NHRMZTKLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.84

logP -0.4825

PSA 217.6

MR 109.355

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.16741

PM7_Total_Energy_ev -6378.03171

PM7_Electronic_Energy_ev -53068.302

PM7_Dipole_Debye 20.12244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.388

PM7_LUMO_Energy_ev 0.733

PM7_COSMO_Area_square_ang 407.22

PM7_COSMO_Volue_cubic_ang 483.64

PM7_Electron_Affinity_ev -0.733

PM7_Ionization_Energy_ev 4.388

PM7_Energy_Gap_ev 5.121

PM7_Global_Hardness_ev 2.5605

PM7_Global_Softness_ev 0.39054872095293885

PM7_Chemical_Potential_ev -1.8275

PM7_Electronigativity_ev 1.8275

PM7_Back_Donation_Energy_ev -0.640125

PM7_Electrophilicity_ev 0.6521687658660418

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5,7-diolate

SMILES c1c(cc(c(c1O)O)O)c2c(cc3c(cc(cc3[o+]2)[O-])[O-])OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(cc3[O]=C2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p-1/fC21H19O12/h25-27H/q-1

InChI_3D 1S/C21H21O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-30H,6H2/t15-,17+,18+,19-,21-/m1/s1

AuxInfo 1/2/N:1,2,3,4,13,21,5,7,6,8,10,11,9,15,19,12,17,16,18,14,20,32,22,23,26,27,28,30,29,31,25,33,24/E:(1,2)(11,12)(25,26)/F:m/E:m/CRV:24-1,31+1/rA:52cCCCCCCCCCCCCCCCCCCCCCO-O-OO+OOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;d4s6;s1;d2;d10s11;s6;s5;d13s14;;s16;s16;s17;s18;s19;s7;s8;s19s20;s9d14;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;s32;/rC:5.208,.9968,0;4.344,2.5014,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;.868,-.4978,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;6.088,2.5025,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.628,-3.2166,0;5.6145,-3.0524,0;3.9881,-2.4482,0;5.9645,-2.1101,0;4.3381,-1.5059,0;6.6153,-1.3509,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3281,-1.3321,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;6.9552,3.0005,0;3.1076,-4.0831,0;5.5995,-4.8023,0;3.1249,-1.9433,0;7.2662,-.5916,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;4.7955,-3.6878,0;6.1062,-3.1429,0;3.6649,-2.8297,0;6.3954,-2.3638,0;3.8461,-1.4168,0;6.995,-1.6763,0;6.2357,-1.0254,0;6.9404,.4928,0;5.648,4.2522,0;7.3876,2.7495,0;3.1048,-4.5831,0;6.0304,-5.056,0;2.6905,-2.1909,0;7.7576,-.6836,0;

Duplicates ChEBI193097

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193097.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193097.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193097.sdf

Formula	C₂₁H₁₉O₁₂
MW	463.37
InChIKey	XENHPQQLDPAYIJ-NHRMZTKLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.84
logP	-0.4825
PSA	217.6
MR	109.355
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.16741
PM7_Total_Energy_ev	-6378.03171
PM7_Electronic_Energy_ev	-53068.302
PM7_Dipole_Debye	20.12244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.388
PM7_LUMO_Energy_ev	0.733
PM7_COSMO_Area_square_ang	407.22
PM7_COSMO_Volue_cubic_ang	483.64
PM7_Electron_Affinity_ev	-0.733
PM7_Ionization_Energy_ev	4.388
PM7_Energy_Gap_ev	5.121
PM7_Global_Hardness_ev	2.5605
PM7_Global_Softness_ev	0.39054872095293885
PM7_Chemical_Potential_ev	-1.8275
PM7_Electronigativity_ev	1.8275
PM7_Back_Donation_Energy_ev	-0.640125
PM7_Electrophilicity_ev	0.6521687658660418
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5,7-diolate
SMILES	c1c(cc(c(c1O)O)O)c2c(cc3c(cc(cc3[o+]2)[O-])[O-])OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(cc3[O]=C2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p-1/fC21H19O12/h25-27H/q-1
InChI_3D	1S/C21H21O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-30H,6H2/t15-,17+,18+,19-,21-/m1/s1
AuxInfo	1/2/N:1,2,3,4,13,21,5,7,6,8,10,11,9,15,19,12,17,16,18,14,20,32,22,23,26,27,28,30,29,31,25,33,24/E:(1,2)(11,12)(25,26)/F:m/E:m/CRV:24-1,31+1/rA:52cCCCCCCCCCCCCCCCCCCCCCO-O-OO+OOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s4;s3d6;d4s6;s1;d2;d10s11;s6;s5;d13s14;;s16;s16;s17;s18;s19;s7;s8;s19s20;s9d14;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;s32;/rC:5.208,.9968,0;4.344,2.5014,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;.868,-.4978,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;6.088,2.5025,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.628,-3.2166,0;5.6145,-3.0524,0;3.9881,-2.4482,0;5.9645,-2.1101,0;4.3381,-1.5059,0;6.6153,-1.3509,0;-.8675,1.5031,0;.8675,-1.4978,0;5.3281,-1.3321,0;2.6052,1.5109,0;6.9431,.9928,0;5.2151,4.002,0;6.9552,3.0005,0;3.1076,-4.0831,0;5.5995,-4.8023,0;3.1249,-1.9433,0;7.2662,-.5916,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;4.7955,-3.6878,0;6.1062,-3.1429,0;3.6649,-2.8297,0;6.3954,-2.3638,0;3.8461,-1.4168,0;6.995,-1.6763,0;6.2357,-1.0254,0;6.9404,.4928,0;5.648,4.2522,0;7.3876,2.7495,0;3.1048,-4.5831,0;6.0304,-5.056,0;2.6905,-2.1909,0;7.7576,-.6836,0;
Duplicates	ChEBI193097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193097.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193097.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193097.sdf