CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192835 (106351)

Formula C₂₁H₂₀O₈

MW 400.38

InChIKey IGLUETUHJXMGBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 0.6387

PSA 129.59

MR 102.065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.87398

PM7_Total_Energy_ev -5210.41056

PM7_Electronic_Energy_ev -40926.82191

PM7_Dipole_Debye 3.01253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 384.8

PM7_COSMO_Volue_cubic_ang 442.96

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 3.1160372223578228

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

SMILES c1ccc(cc1)c2cc(=O)c3cc(ccc3o2)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](Oc2ccc3c(c2)c(=O)cc(o3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-15-13(8-12)14(23)9-16(28-15)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2

InChI_3D 1S/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-15-13(8-12)14(23)9-16(28-15)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2/t17-,18-,19+,20-,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,13,21,9,12,10,15,11,14,19,17,16,18,20,28,22,26,25,27,29,23,24/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9d13;s10s13;;s16;s16;s17;s18;s19;d15;s11s14;s19s20;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;-3.6283,-.7734,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8536,-1.3262,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-4.2782,-.0134,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9084,-.2548,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;

Duplicates ChEBI192835

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192835.sdf

Formula	C₂₁H₂₀O₈
MW	400.38
InChIKey	IGLUETUHJXMGBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	0.6387
PSA	129.59
MR	102.065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.87398
PM7_Total_Energy_ev	-5210.41056
PM7_Electronic_Energy_ev	-40926.82191
PM7_Dipole_Debye	3.01253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	384.8
PM7_COSMO_Volue_cubic_ang	442.96
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	3.1160372223578228
OPENEYE_Name	2-phenyl-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3cc(ccc3o2)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2ccc3c(c2)c(=O)cc(o3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-15-13(8-12)14(23)9-16(28-15)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2
InChI_3D	1S/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-15-13(8-12)14(23)9-16(28-15)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2/t17-,18-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,13,21,9,12,10,15,11,14,19,17,16,18,20,28,22,26,25,27,29,23,24/E:(2,3)(4,5)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9d13;s10s13;;s16;s16;s17;s18;s19;d15;s11s14;s19s20;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;-3.6283,-.7734,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8536,-1.3262,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.3488,-1.9401,0;-4.2782,-.0134,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9084,-.2548,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.1923,-2.8259,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.7829,-2.1882,0;-4.7698,-.1048,0;
Duplicates	ChEBI192835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192835.sdf