CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184673_s0 (99368)

Formula C₂₂H₂₂O₁₁

MW 462.41

InChIKey JZBHUVGJBWDUSA-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 -0.4

logP 0.0585

PSA 179.28

MR 112.603

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.54015

PM7_Total_Energy_ev -6245.63579

PM7_Electronic_Energy_ev -55255.20806

PM7_Dipole_Debye 3.71716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 400.19

PM7_COSMO_Volue_cubic_ang 505.63

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 3.1959486500126166

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

SMILES c1cc(c(cc1c2c3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)oc(=O)c2)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(cc(=O)o3)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/0/N:21,1,2,3,4,5,13,22,6,11,14,9,10,8,12,19,15,7,17,16,18,20,31,26,27,23,29,28,30,33,24,32,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;s16;s16;s17;s18;;s19;d15;s8s15;s19s20;s9;s10;s16;s17;s18;s22;s12s20;s11s21;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:1.7311,-2.7521,0;1.724,-3.7521,0;3.4662,-2.7594,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5924,-4.2583,0;3.4679,-3.7646,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.9827,-3.4813,0;-1.3456,-4.2521,0;-1.6392,-2.5422,0;-.3549,-4.082,0;-.6485,-2.372,0;-1.732,1.0005,0;-.3661,-5.8319,0;4.3446,1.5014,0;2.6052,1.5109,0;-.0013,-3.1411,0;2.5852,-5.2583,0;4.3318,-4.2682,0;-3.4952,-2.6011,0;-2.8667,-5.1174,0;-1.6331,-.7922,0;-.3725,-6.8319,0;.8675,-1.4978,0;-.8675,1.5031,0;1.2991,-2.5003,0;1.2896,-3.9996,0;3.8995,-2.51,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-2.3062,-3.8626,0;-1.1771,-4.7229,0;-2.1314,-2.4541,0;.1368,-4.1729,0;-.8184,-1.9017,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8661,-5.8287,0;.1339,-5.8352,0;3.0165,-5.5114,0;4.7659,-4.02,0;-3.9291,-2.8495,0;-2.8699,-5.6174,0;-2.0653,-.5407,0;-.8071,-7.0791,0;

Duplicates ChEBI184673_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184673_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184673_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184673_s0.sdf

Formula	C₂₂H₂₂O₁₁
MW	462.41
InChIKey	JZBHUVGJBWDUSA-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	-0.4
logP	0.0585
PSA	179.28
MR	112.603
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.54015
PM7_Total_Energy_ev	-6245.63579
PM7_Electronic_Energy_ev	-55255.20806
PM7_Dipole_Debye	3.71716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	400.19
PM7_COSMO_Volue_cubic_ang	505.63
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	3.1959486500126166
OPENEYE_Name	4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
SMILES	c1cc(c(cc1c2c3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)oc(=O)c2)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(cc(=O)o3)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H22O11/c1-30-10-5-14-18(11(7-17(26)31-14)9-2-3-12(24)13(25)4-9)15(6-10)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-7,16,19-25,27-29H,8H2,1H3
InChI_3D	1S/C22H22O11/c1-30-10-5-14-18(11(7-17(26)31-14)9-2-3-12(24)13(25)4-9)15(6-10)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-7,16,19-25,27-29H,8H2,1H3/t16-,19-,20+,21+,22-/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,13,22,6,11,14,9,10,8,12,19,15,7,17,16,18,20,31,26,27,23,29,28,30,33,24,32,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6s7d13;s13;;s16;s16;s17;s18;;s19;d15;s8s15;s19s20;s9;s10;s16;s17;s18;s22;s12s20;s11s21;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:1.7311,-2.7521,0;1.724,-3.7521,0;3.4662,-2.7594,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5924,-4.2583,0;3.4679,-3.7646,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.9827,-3.4813,0;-1.3456,-4.2521,0;-1.6392,-2.5422,0;-.3549,-4.082,0;-.6485,-2.372,0;-1.732,1.0005,0;-.3661,-5.8319,0;4.3446,1.5014,0;2.6052,1.5109,0;-.0013,-3.1411,0;2.5852,-5.2583,0;4.3318,-4.2682,0;-3.4952,-2.6011,0;-2.8667,-5.1174,0;-1.6331,-.7922,0;-.3725,-6.8319,0;.8675,-1.4978,0;-.8675,1.5031,0;1.2991,-2.5003,0;1.2896,-3.9996,0;3.8995,-2.51,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-2.3062,-3.8626,0;-1.1771,-4.7229,0;-2.1314,-2.4541,0;.1368,-4.1729,0;-.8184,-1.9017,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8661,-5.8287,0;.1339,-5.8352,0;3.0165,-5.5114,0;4.7659,-4.02,0;-3.9291,-2.8495,0;-2.8699,-5.6174,0;-2.0653,-.5407,0;-.8071,-7.0791,0;
Duplicates	ChEBI184673_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184673_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184673_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184673_s0.sdf