CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192924_s0 (106417)

Formula C₂₂H₂₂O₉

MW 430.41

InChIKey ZRNTZPKUNIPEAL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 2.1571

PSA 149.82

MR 110.777

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.0811

PM7_Total_Energy_ev -5656.41854

PM7_Electronic_Energy_ev -45801.58445

PM7_Dipole_Debye 5.59876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 409.61

PM7_COSMO_Volue_cubic_ang 466.41

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 3.3188884050758896

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4CC(C(C(O4)C)O)O)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O

InChI 1/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-15(31-18)10-3-4-11(23)16(5-10)29-2/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3

InChI_3D 1S/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-15(31-18)10-3-4-11(23)16(5-10)29-2/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14+,17+,21-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,13,4,16,20,5,9,15,11,18,14,10,17,8,7,6,19,12,26,23,27,29,30,28,31,25,24/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;s7s16;s16;s18;s19;s20;;d15;s8s14;s17s20;s9;s11;s12;s18;s19;s10s22;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.2165,-1.2691,0;-.8653,-.5013,0;-.5581,-2.209,0;-1.5418,-2.3888,0;-2.1906,-1.621,0;-3.0603,-1.1274,0;7.8206,1.4931,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8556,-.6733,0;6.9485,3.0016,0;-.8675,1.5031,0;.8671,-2.2478,0;-.5504,-3.9589,0;-3.0535,-3.2705,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;.2168,-1.5184,0;.1039,-.8853,0;-1.0361,-.0313,0;-.0655,-2.2946,0;-1.3683,-2.8578,0;-2.5099,-2.0058,0;-2.8134,-.6926,0;-3.3071,-1.5622,0;-3.4951,-.8806,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3,-2.498,0;-.1163,-4.2071,0;-3.0513,-3.7705,0;

Duplicates ChEBI192924_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192924_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192924_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192924_s0.sdf

Formula	C₂₂H₂₂O₉
MW	430.41
InChIKey	ZRNTZPKUNIPEAL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	2.1571
PSA	149.82
MR	110.777
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.0811
PM7_Total_Energy_ev	-5656.41854
PM7_Electronic_Energy_ev	-45801.58445
PM7_Dipole_Debye	5.59876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	409.61
PM7_COSMO_Volue_cubic_ang	466.41
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	3.3188884050758896
OPENEYE_Name	6-[(2~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4CC(C(C(O4)C)O)O)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
InChI	1/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-15(31-18)10-3-4-11(23)16(5-10)29-2/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3
InChI_3D	1S/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-15(31-18)10-3-4-11(23)16(5-10)29-2/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14+,17+,21-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,13,4,16,20,5,9,15,11,18,14,10,17,8,7,6,19,12,26,23,27,29,30,28,31,25,24/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;s7s16;s16;s18;s19;s20;;d15;s8s14;s17s20;s9;s11;s12;s18;s19;s10s22;s1;s2;s3;s4;s13;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.2165,-1.2691,0;-.8653,-.5013,0;-.5581,-2.209,0;-1.5418,-2.3888,0;-2.1906,-1.621,0;-3.0603,-1.1274,0;7.8206,1.4931,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8556,-.6733,0;6.9485,3.0016,0;-.8675,1.5031,0;.8671,-2.2478,0;-.5504,-3.9589,0;-3.0535,-3.2705,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;.2168,-1.5184,0;.1039,-.8853,0;-1.0361,-.0313,0;-.0655,-2.2946,0;-1.3683,-2.8578,0;-2.5099,-2.0058,0;-2.8134,-.6926,0;-3.3071,-1.5622,0;-3.4951,-.8806,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3,-2.498,0;-.1163,-4.2071,0;-3.0513,-3.7705,0;
Duplicates	ChEBI192924_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192924_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192924_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192924_s0.sdf