CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2608 (688)

Formula C₁₉H₂₂O₉

MW 394.38

InChIKey HKIKAXXIWJHWLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP -0.5466

PSA 157.66

MR 96.8722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.70041

PM7_Total_Energy_ev -5288.14916

PM7_Electronic_Energy_ev -44101.33186

PM7_Dipole_Debye 1.73832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 359.27

PM7_COSMO_Volue_cubic_ang 447.98

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 3.0436740207113915

OPENEYE_Name 2-acetonyl-7-hydroxy-5-methyl-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

SMILES c1c(c2c(c(c1O)C3C(C(C(C(O3)CO)O)O)O)oc(cc2=O)CC(=O)C)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C

InChI 1/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3

InChI_3D 1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

AuxInfo 1/0/N:16,17,1,18,7,19,4,10,9,6,8,15,2,3,14,13,12,5,11,28,21,24,20,27,26,25,22,23/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;s2s7;d7;;s3;s11;s12;s13;s14;s4;s10;s9s10;s15;d8;d10;s5s9;s11s15;s6;s12;s13;s14;s19;s1;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;s26;s27;s28;/rC:;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;5.2118,1.9994,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;1.1714,4.972,0;.8675,-1.4978,0;6.0766,1.4973,0;4.3446,1.5014,0;-.3392,5.8554,0;2.5999,-1.5032,0;5.2141,2.9994,0;2.6052,1.5109,0;.5196,4.2068,0;-.8675,1.5031,0;2.7232,2.5879,0;4.0167,4.7256,0;2.1656,6.5458,0;-1.2025,6.3601,0;-.4327,-.2506,0;3.9084,-.2548,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;1.3441,5.4412,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;6.3276,1.9298,0;5.8256,1.0649,0;6.5091,1.2463,0;4.0956,1.935,0;4.5936,1.0678,0;-.5916,5.4237,0;-.0868,6.287,0;-1.2998,1.2518,0;3.1561,2.8381,0;4.449,4.4745,0;2.5992,6.7947,0;-1.6369,6.1126,0;

Duplicates ChEBI2608;ChEBI111274_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2608.sdf

Formula	C₁₉H₂₂O₉
MW	394.38
InChIKey	HKIKAXXIWJHWLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	-0.5466
PSA	157.66
MR	96.8722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.70041
PM7_Total_Energy_ev	-5288.14916
PM7_Electronic_Energy_ev	-44101.33186
PM7_Dipole_Debye	1.73832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	359.27
PM7_COSMO_Volue_cubic_ang	447.98
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	3.0436740207113915
OPENEYE_Name	2-acetonyl-7-hydroxy-5-methyl-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
SMILES	c1c(c2c(c(c1O)C3C(C(C(C(O3)CO)O)O)O)oc(cc2=O)CC(=O)C)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C
InChI	1/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3
InChI_3D	1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
AuxInfo	1/0/N:16,17,1,18,7,19,4,10,9,6,8,15,2,3,14,13,12,5,11,28,21,24,20,27,26,25,22,23/rA:50cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;d2s3;s1d3;;s2s7;d7;;s3;s11;s12;s13;s14;s4;s10;s9s10;s15;d8;d10;s5s9;s11s15;s6;s12;s13;s14;s19;s1;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;s26;s27;s28;/rC:;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;5.2118,1.9994,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;1.1714,4.972,0;.8675,-1.4978,0;6.0766,1.4973,0;4.3446,1.5014,0;-.3392,5.8554,0;2.5999,-1.5032,0;5.2141,2.9994,0;2.6052,1.5109,0;.5196,4.2068,0;-.8675,1.5031,0;2.7232,2.5879,0;4.0167,4.7256,0;2.1656,6.5458,0;-1.2025,6.3601,0;-.4327,-.2506,0;3.9084,-.2548,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;1.3441,5.4412,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;6.3276,1.9298,0;5.8256,1.0649,0;6.5091,1.2463,0;4.0956,1.935,0;4.5936,1.0678,0;-.5916,5.4237,0;-.0868,6.287,0;-1.2998,1.2518,0;3.1561,2.8381,0;4.449,4.4745,0;2.5992,6.7947,0;-1.6369,6.1126,0;
Duplicates	ChEBI2608;ChEBI111274_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2608.sdf