CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9369_s0_t1 (4254)

Formula C₂₂H₂₄O₁₁

MW 464.42

InChIKey YQMNIBCFUGJJGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.56

logP -1.2615

PSA 183.21

MR 109.363

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.94973

PM7_Total_Energy_ev -6272.8356

PM7_Electronic_Energy_ev -53497.04263

PM7_Dipole_Debye 5.18895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 414.05

PM7_COSMO_Volue_cubic_ang 509.95

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -5.445

PM7_Electronigativity_ev 5.445

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 3.5003571428571427

OPENEYE_Name (4~{a}~{S},8~{a}~{R})-2-(3,4-dihydroxyphenyl)-7-methoxy-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8,8~{a}-dihydro-4~{a}~{H}-chromene-4,5-dione

SMILES c1cc(c(cc1C2=CC(=O)C3C(=O)C(=C(CC3O2)OC)C4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1=C(OC)C[C@@H]2[C@H](C1=O)C(=O)C=C(O2)c1ccc(c(c1)O)O

InChI 1/C22H24O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-5,14-16,18,20-25,27,29-30H,6-7H2,1H3

InChI_3D 1S/C22H24O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-5,14-16,18,20-25,27,29-30H,6-7H2,1H3/t14-,15-,16-,18-,20+,21-,22+/m1/s1

AuxInfo 1/0/N:21,1,2,3,7,8,22,4,5,6,13,9,11,14,20,16,10,19,12,18,17,15,32,26,27,23,31,28,30,29,33,24,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4d7;;s8d10;s10;s7;s8;s10;s12s13s14;s15;s17;s18;s19;;s20;d13;s9s14;s15s20;s5;s6;d12;s17;s18;s19;s22;s11s21;s1;s2;s3;s7;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;.868,1.5138,0;3.4774,1.0034,0;;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;1.7374,1.0057,0;-1.5143,-.8772,0;1.736,-.0012,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-.8705,2.5031,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;.5458,1.8961,0;1.19,1.8963,0;2.1707,.7562,0;-1.685,-.4073,0;1.7347,-.5012,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;7.3874,1.2435,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;

Duplicates ChEBI9369_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9369_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9369_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9369_s0_t1.sdf

Formula	C₂₂H₂₄O₁₁
MW	464.42
InChIKey	YQMNIBCFUGJJGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.56
logP	-1.2615
PSA	183.21
MR	109.363
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.94973
PM7_Total_Energy_ev	-6272.8356
PM7_Electronic_Energy_ev	-53497.04263
PM7_Dipole_Debye	5.18895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	414.05
PM7_COSMO_Volue_cubic_ang	509.95
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-5.445
PM7_Electronigativity_ev	5.445
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	3.5003571428571427
OPENEYE_Name	(4~{a}~{S},8~{a}~{R})-2-(3,4-dihydroxyphenyl)-7-methoxy-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8,8~{a}-dihydro-4~{a}~{H}-chromene-4,5-dione
SMILES	c1cc(c(cc1C2=CC(=O)C3C(=O)C(=C(CC3O2)OC)C4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1=C(OC)C[C@@H]2[C@H](C1=O)C(=O)C=C(O2)c1ccc(c(c1)O)O
InChI	1/C22H24O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-5,14-16,18,20-25,27,29-30H,6-7H2,1H3
InChI_3D	1S/C22H24O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-5,14-16,18,20-25,27,29-30H,6-7H2,1H3/t14-,15-,16-,18-,20+,21-,22+/m1/s1
AuxInfo	1/0/N:21,1,2,3,7,8,22,4,5,6,13,9,11,14,20,16,10,19,12,18,17,15,32,26,27,23,31,28,30,29,33,24,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4d7;;s8d10;s10;s7;s8;s10;s12s13s14;s15;s17;s18;s19;;s20;d13;s9s14;s15s20;s5;s6;d12;s17;s18;s19;s22;s11s21;s1;s2;s3;s7;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;.868,1.5138,0;3.4774,1.0034,0;;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;1.7374,1.0057,0;-1.5143,-.8772,0;1.736,-.0012,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-.8705,2.5031,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;.5458,1.8961,0;1.19,1.8963,0;2.1707,.7562,0;-1.685,-.4073,0;1.7347,-.5012,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;7.3874,1.2435,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;
Duplicates	ChEBI9369_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9369_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9369_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9369_s0_t1.sdf