CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191664_s0 (105438)

Formula C₂₂H₂₀O₁₀

MW 444.39

InChIKey BKTIRNZJQRNCKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.0151

PSA 137.05

MR 108.651

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.29518

PM7_Total_Energy_ev -5922.2746

PM7_Electronic_Energy_ev -51596.97988

PM7_Dipole_Debye 4.8284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 385.03

PM7_COSMO_Volue_cubic_ang 476.09

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 3.0538073271665045

OPENEYE_Name 9-methoxy-7-[2-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1ccc(c(c1)c2coc3cc4c(c(c3c2=O)OC)OCO4)OC5C(C(C(CO5)O)O)O

Canonical_SMILES COc1c2OCOc2cc2c1c(=O)c(co2)c1ccccc1O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H20O10/c1-27-21-16-14(6-15-20(21)31-9-30-15)28-7-11(17(16)24)10-4-2-3-5-13(10)32-22-19(26)18(25)12(23)8-29-22/h2-7,12,18-19,22-23,25-26H,8-9H2,1H3

InChI_3D 1S/C22H20O10/c1-27-21-16-14(6-15-20(21)31-9-30-15)28-7-11(17(16)24)10-4-2-3-5-13(10)32-22-19(26)18(25)12(23)8-29-22/h2-7,12,18-19,22-23,25-26H,8-9H2,1H3/t12-,18-,19+,22-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,5,13,16,17,6,14,18,11,8,9,7,15,19,20,10,12,21,28,23,29,30,32,24,27,25,26,31/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;s6d13;s7s14;;;s16;s18;s19;s20;;d15;s8s13;s9s17;s10s17;s16s21;s18;s19;s20;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s28;s29;s30;/rC:-1.7349,3.0059,0;-2.6024,2.5085,0;-.8674,2.5084,0;-2.6025,1.5033,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-1.735,.9955,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;-2.3067,-2.2142,0;5.0234,.501,0;-3.2973,-2.3848,0;-3.9348,-1.6144,0;-3.5917,-.675,0;-2.6011,-.5044,0;3.4652,3.0136,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-1.9535,-1.2732,0;-4.818,-3.2508,0;-5.4477,-.7348,0;-3.5887,.325,0;-1.7351,-.0045,0;2.5998,2.5124,0;-1.7349,3.5059,0;-3.035,2.7591,0;-.4347,2.759,0;-3.0362,1.2546,0;2.6029,-.9989,0;-.4327,-.2506,0;-2.3096,-2.7142,0;-1.815,-2.305,0;5.3951,.8354,0;5.3949,.1663,0;-3.1286,-2.8555,0;-4.2581,-1.9958,0;-4.084,-.5872,0;-2.7712,-.0342,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-4.8209,-3.7508,0;-5.8814,-.9835,0;-4.021,.5763,0;

Duplicates ChEBI191664_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191664_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191664_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191664_s0.sdf

Formula	C₂₂H₂₀O₁₀
MW	444.39
InChIKey	BKTIRNZJQRNCKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.0151
PSA	137.05
MR	108.651
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.29518
PM7_Total_Energy_ev	-5922.2746
PM7_Electronic_Energy_ev	-51596.97988
PM7_Dipole_Debye	4.8284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	385.03
PM7_COSMO_Volue_cubic_ang	476.09
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	3.0538073271665045
OPENEYE_Name	9-methoxy-7-[2-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1ccc(c(c1)c2coc3cc4c(c(c3c2=O)OC)OCO4)OC5C(C(C(CO5)O)O)O
Canonical_SMILES	COc1c2OCOc2cc2c1c(=O)c(co2)c1ccccc1O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H20O10/c1-27-21-16-14(6-15-20(21)31-9-30-15)28-7-11(17(16)24)10-4-2-3-5-13(10)32-22-19(26)18(25)12(23)8-29-22/h2-7,12,18-19,22-23,25-26H,8-9H2,1H3
InChI_3D	1S/C22H20O10/c1-27-21-16-14(6-15-20(21)31-9-30-15)28-7-11(17(16)24)10-4-2-3-5-13(10)32-22-19(26)18(25)12(23)8-29-22/h2-7,12,18-19,22-23,25-26H,8-9H2,1H3/t12-,18-,19+,22-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,5,13,16,17,6,14,18,11,8,9,7,15,19,20,10,12,21,28,23,29,30,32,24,27,25,26,31/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;s6d13;s7s14;;;s16;s18;s19;s20;;d15;s8s13;s9s17;s10s17;s16s21;s18;s19;s20;s11s21;s12s22;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s28;s29;s30;/rC:-1.7349,3.0059,0;-2.6024,2.5085,0;-.8674,2.5084,0;-2.6025,1.5033,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-1.735,.9955,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;-2.3067,-2.2142,0;5.0234,.501,0;-3.2973,-2.3848,0;-3.9348,-1.6144,0;-3.5917,-.675,0;-2.6011,-.5044,0;3.4652,3.0136,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-1.9535,-1.2732,0;-4.818,-3.2508,0;-5.4477,-.7348,0;-3.5887,.325,0;-1.7351,-.0045,0;2.5998,2.5124,0;-1.7349,3.5059,0;-3.035,2.7591,0;-.4347,2.759,0;-3.0362,1.2546,0;2.6029,-.9989,0;-.4327,-.2506,0;-2.3096,-2.7142,0;-1.815,-2.305,0;5.3951,.8354,0;5.3949,.1663,0;-3.1286,-2.8555,0;-4.2581,-1.9958,0;-4.084,-.5872,0;-2.7712,-.0342,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-4.8209,-3.7508,0;-5.8814,-.9835,0;-4.021,.5763,0;
Duplicates	ChEBI191664_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191664_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191664_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191664_s0.sdf