CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184493_s0 (99202)

Formula C₂₃H₂₂O₁₁

MW 474.42

InChIKey LGPATLKJAZAUNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.13

logP 0.6207

PSA 176.12

MR 115.848

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.45914

PM7_Total_Energy_ev -6369.56171

PM7_Electronic_Energy_ev -53686.99645

PM7_Dipole_Debye 7.63224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 445.4

PM7_COSMO_Volue_cubic_ang 520.4

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 3.128495007132668

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)C

InChI 1/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3

InChI_3D 1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3/t18-,20-,21+,22+,23-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,6,5,13,23,16,7,10,11,12,15,14,9,20,8,18,17,19,21,32,25,28,29,24,31,30,34,33,26,27/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s17;s17;s18;s19;s16;s20;d15;d16;s9s14;s20s21;s10;s12;s17;s18;s23;s11s21;s16s19;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.2389,3.4499,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-2.083,-.3354,0;-2.3827,1.3736,0;-4.2389,4.4499,0;-2.0881,-2.0854,0;2.5998,-1.5032,0;-5.1049,2.9499,0;2.6052,1.5109,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-2.091,-3.0853,0;-1.5182,1.8762,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-1.591,-.4246,0;-2.5542,1.8432,0;-4.7389,4.4499,0;-3.7389,4.4499,0;-4.2389,4.9499,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-2.5247,-3.3341,0;

Duplicates ChEBI184493_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184493_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184493_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184493_s0.sdf

Formula	C₂₃H₂₂O₁₁
MW	474.42
InChIKey	LGPATLKJAZAUNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.13
logP	0.6207
PSA	176.12
MR	115.848
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.45914
PM7_Total_Energy_ev	-6369.56171
PM7_Electronic_Energy_ev	-53686.99645
PM7_Dipole_Debye	7.63224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	445.4
PM7_COSMO_Volue_cubic_ang	520.4
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	3.128495007132668
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3-yl] acetate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)C
InChI	1/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3
InChI_3D	1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3/t18-,20-,21+,22+,23-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,6,5,13,23,16,7,10,11,12,15,14,9,20,8,18,17,19,21,32,25,28,29,24,31,30,34,33,26,27/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;s17;s17;s18;s19;s16;s20;d15;d16;s9s14;s20s21;s10;s12;s17;s18;s23;s11s21;s16s19;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.2389,3.4499,0;-3.713,.2595,0;-3.0731,-.509,0;-3.3728,1.1999,0;-2.083,-.3354,0;-2.3827,1.3736,0;-4.2389,4.4499,0;-2.0881,-2.0854,0;2.5998,-1.5032,0;-5.1049,2.9499,0;2.6052,1.5109,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-5.2285,1.1345,0;-4.5911,-1.3796,0;-2.091,-3.0853,0;-1.5182,1.8762,0;-3.3728,2.9499,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-4.0351,-.1229,0;-2.903,-.9792,0;-3.8653,1.2863,0;-1.591,-.4246,0;-2.5542,1.8432,0;-4.7389,4.4499,0;-3.7389,4.4499,0;-4.2389,4.9499,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;6.9563,3.5005,0;1.3004,-1.748,0;-5.6615,.8845,0;-4.5926,-1.8796,0;-2.5247,-3.3341,0;
Duplicates	ChEBI184493_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184493_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184493_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184493_s0.sdf