CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191690_s0 (105461)

Formula C₂₂H₂₂O₁₁

MW 462.41

InChIKey UCMPMVZIJFSAEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.43

logP 0.0585

PSA 179.28

MR 112.603

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.99963

PM7_Total_Energy_ev -6246.04192

PM7_Electronic_Energy_ev -52836.51974

PM7_Dipole_Debye 1.90961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 419.17

PM7_COSMO_Volue_cubic_ang 506.07

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 3.052635532017333

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

SMILES c1cc(c(cc1c2coc3cc(cc(c3c2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(ccc2OC)c2coc3c(c2=O)c(O)cc(c3)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3

InChI_3D 1S/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3/t16-,19-,20+,21+,22-/m1/s1

AuxInfo 1/0/N:21,1,2,3,5,4,22,13,6,11,14,12,9,10,8,19,7,15,17,16,18,20,31,26,27,23,29,28,30,33,24,32,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s14;;s16;s16;s17;s18;;s19;d15;s8s13;s19s20;s11;s12;s16;s17;s18;s22;s10s20;s9s21;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.2585,2.6972,0;8.2438,2.5262,0;6.6133,1.9331,0;8.5874,1.5816,0;6.957,.9885,0;6.9301,-3.0191,0;9.7173,.2452,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9458,.8079,0;-.8675,1.5031,0;.8675,-1.4978,0;5.744,3.574,0;8.2408,4.2762,0;5.7467,1.4341,0;10.363,-.5184,0;6.9528,-.0115,0;6.9371,-2.0191,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.4292,3.1672,0;8.7362,2.6134,0;6.2928,2.3168,0;9.02,1.8323,0;6.4644,.9027,0;6.4301,-3.0156,0;7.4301,-3.0227,0;6.9265,-3.5191,0;10.0991,.568,0;9.3355,-.0776,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.7446,4.074,0;8.6733,4.527,0;5.314,1.6846,0;10.8551,-.4298,0;

Duplicates ChEBI191690_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191690_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191690_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191690_s0.sdf

Formula	C₂₂H₂₂O₁₁
MW	462.41
InChIKey	UCMPMVZIJFSAEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.43
logP	0.0585
PSA	179.28
MR	112.603
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.99963
PM7_Total_Energy_ev	-6246.04192
PM7_Electronic_Energy_ev	-52836.51974
PM7_Dipole_Debye	1.90961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	419.17
PM7_COSMO_Volue_cubic_ang	506.07
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	3.052635532017333
OPENEYE_Name	5,7-dihydroxy-3-[4-methoxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
SMILES	c1cc(c(cc1c2coc3cc(cc(c3c2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(ccc2OC)c2coc3c(c2=O)c(O)cc(c3)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3
InChI_3D	1S/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3/t16-,19-,20+,21+,22-/m1/s1
AuxInfo	1/0/N:21,1,2,3,5,4,22,13,6,11,14,12,9,10,8,19,7,15,17,16,18,20,31,26,27,23,29,28,30,33,24,32,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s14;;s16;s16;s17;s18;;s19;d15;s8s13;s19s20;s11;s12;s16;s17;s18;s22;s10s20;s9s21;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.2585,2.6972,0;8.2438,2.5262,0;6.6133,1.9331,0;8.5874,1.5816,0;6.957,.9885,0;6.9301,-3.0191,0;9.7173,.2452,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9458,.8079,0;-.8675,1.5031,0;.8675,-1.4978,0;5.744,3.574,0;8.2408,4.2762,0;5.7467,1.4341,0;10.363,-.5184,0;6.9528,-.0115,0;6.9371,-2.0191,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.4292,3.1672,0;8.7362,2.6134,0;6.2928,2.3168,0;9.02,1.8323,0;6.4644,.9027,0;6.4301,-3.0156,0;7.4301,-3.0227,0;6.9265,-3.5191,0;10.0991,.568,0;9.3355,-.0776,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.7446,4.074,0;8.6733,4.527,0;5.314,1.6846,0;10.8551,-.4298,0;
Duplicates	ChEBI191690_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191690_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191690_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191690_s0.sdf