CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187903 (102279)

Formula C₂₁H₁₉O₁₁

MW 447.37

InChIKey UHNXUSWGOJMEFO-SQQLPCDZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

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 -0.69

logP -0.2445

PSA 190.28

MR 108.134

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.29634

PM7_Total_Energy_ev -6085.40522

PM7_Electronic_Energy_ev -47684.44899

PM7_Dipole_Debye 27.17483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.804

PM7_LUMO_Energy_ev 0.842

PM7_COSMO_Area_square_ang 410.51

PM7_COSMO_Volue_cubic_ang 471.3

PM7_Electron_Affinity_ev -0.842

PM7_Ionization_Energy_ev 4.804

PM7_Energy_Gap_ev 5.646

PM7_Global_Hardness_ev 2.823

PM7_Global_Softness_ev 0.35423308537017356

PM7_Chemical_Potential_ev -1.981

PM7_Electronigativity_ev 1.981

PM7_Back_Donation_Energy_ev -0.70575

PM7_Electrophilicity_ev 0.6950692525681899

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)[O-])O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/p-1/fC21H19O11/h23h/q-1

InChI_3D 1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,13,21,6,8,11,12,15,10,14,9,19,7,17,16,18,20,31,22,26,27,23,29,28,30,24,32,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;;s6d13;s7s13;;s16;s16;s17;s18;s19;s8;d15;s9s14;s19s20;s11;s12;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;/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;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;9.7113,3.2754,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;6.9541,.9939,0;.8675,-1.4978,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;9.0042,4.8582,0;6.4544,3.9128,0;10.0912,3.6006,0;9.3315,2.9502,0;7.3874,1.2435,0;1.3004,-1.748,0;5.715,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;

Duplicates ChEBI187903

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187903.sdf

Formula	C₂₁H₁₉O₁₁
MW	447.37
InChIKey	UHNXUSWGOJMEFO-SQQLPCDZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
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	-0.69
logP	-0.2445
PSA	190.28
MR	108.134
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.29634
PM7_Total_Energy_ev	-6085.40522
PM7_Electronic_Energy_ev	-47684.44899
PM7_Dipole_Debye	27.17483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.804
PM7_LUMO_Energy_ev	0.842
PM7_COSMO_Area_square_ang	410.51
PM7_COSMO_Volue_cubic_ang	471.3
PM7_Electron_Affinity_ev	-0.842
PM7_Ionization_Energy_ev	4.804
PM7_Energy_Gap_ev	5.646
PM7_Global_Hardness_ev	2.823
PM7_Global_Softness_ev	0.35423308537017356
PM7_Chemical_Potential_ev	-1.981
PM7_Electronigativity_ev	1.981
PM7_Back_Donation_Energy_ev	-0.70575
PM7_Electrophilicity_ev	0.6950692525681899
OPENEYE_Name	5-hydroxy-2-[3-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-7-olate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)[O-])O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/p-1/fC21H19O11/h23h/q-1
InChI_3D	1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,13,21,6,8,11,12,15,10,14,9,19,7,17,16,18,20,31,22,26,27,23,29,28,30,24,32,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;;s6d13;s7s13;;s16;s16;s17;s18;s19;s8;d15;s9s14;s19s20;s11;s12;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s26;s27;s28;s29;s30;s31;/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;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.2374,5.7121,0;8.2237,5.5473,0;6.597,4.9441,0;8.5732,4.6048,0;6.9464,4.0016,0;9.7113,3.2754,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;6.9541,.9939,0;.8675,-1.4978,0;5.7175,6.5795,0;8.2099,7.2972,0;5.7335,4.4397,0;10.3617,2.5158,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;7.4051,6.1832,0;8.7155,5.6375,0;6.274,5.3258,0;9.0042,4.8582,0;6.4544,3.9128,0;10.0912,3.6006,0;9.3315,2.9502,0;7.3874,1.2435,0;1.3004,-1.748,0;5.715,7.0795,0;8.6409,7.5506,0;5.2992,4.6875,0;10.8532,2.6075,0;
Duplicates	ChEBI187903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187903.sdf