CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191610 (105389)

Formula C₁₇H₂₀O₁₀

MW 384.34

InChIKey DHNNEMKGTXETQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -1.0111

PSA 148.05

MR 89.6132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.48408

PM7_Total_Energy_ev -5309.01703

PM7_Electronic_Energy_ev -42161.02076

PM7_Dipole_Debye 6.72405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 347.31

PM7_COSMO_Volue_cubic_ang 418.96

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 3.3831706791995146

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

SMILES c1c2c(c(c(c1OC)OC)OC3C(C(C(C(O3)CO)O)O)O)ccc(=O)o2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(OC)c(OC)cc3c2ccc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3

InChI_3D 1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1

AuxInfo 1/0/N:15,16,7,8,1,17,2,3,4,13,9,11,10,12,5,6,14,24,18,22,21,23,26,27,19,20,25/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;d7;s8;;s10;s10;s11;s12;;;s13;d9;s3s9;s13s14;s10;s11;s12;s17;s5s14;s4s15;s6s16;s1;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.7152,-4.2343,0;3.0773,-5.0044,0;3.3727,-3.2948,0;2.0867,-4.8332,0;2.3822,-3.1236,0;-1.732,1.0005,0;-.8639,-1.5013,0;.3656,-5.1498,0;4.3446,1.5014,0;2.6052,1.5109,0;1.7342,-3.892,0;5.2286,-3.3556,0;4.5975,-5.8713,0;3.3703,-2.2948,0;-.6179,-5.3307,0;.8671,-2.2478,0;-.8675,1.5031,0;-.8653,-.5013,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;4.0383,-4.6159,0;2.9083,-5.475,0;3.865,-3.2072,0;2.0894,-5.3332,0;2.5525,-2.6535,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;.456,-5.6415,0;.2752,-4.658,0;5.6622,-3.6045,0;4.6001,-6.3713,0;3.8027,-2.0437,0;-.7855,-5.8018,0;

Duplicates ChEBI191610

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191610.sdf

Formula	C₁₇H₂₀O₁₀
MW	384.34
InChIKey	DHNNEMKGTXETQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-1.0111
PSA	148.05
MR	89.6132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.48408
PM7_Total_Energy_ev	-5309.01703
PM7_Electronic_Energy_ev	-42161.02076
PM7_Dipole_Debye	6.72405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	347.31
PM7_COSMO_Volue_cubic_ang	418.96
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	3.3831706791995146
OPENEYE_Name	6,7-dimethoxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
SMILES	c1c2c(c(c(c1OC)OC)OC3C(C(C(C(O3)CO)O)O)O)ccc(=O)o2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(OC)c(OC)cc3c2ccc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3
InChI_3D	1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1
AuxInfo	1/0/N:15,16,7,8,1,17,2,3,4,13,9,11,10,12,5,6,14,24,18,22,21,23,26,27,19,20,25/rA:47cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;d7;s8;;s10;s10;s11;s12;;;s13;d9;s3s9;s13s14;s10;s11;s12;s17;s5s14;s4s15;s6s16;s1;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;/rC:.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.7152,-4.2343,0;3.0773,-5.0044,0;3.3727,-3.2948,0;2.0867,-4.8332,0;2.3822,-3.1236,0;-1.732,1.0005,0;-.8639,-1.5013,0;.3656,-5.1498,0;4.3446,1.5014,0;2.6052,1.5109,0;1.7342,-3.892,0;5.2286,-3.3556,0;4.5975,-5.8713,0;3.3703,-2.2948,0;-.6179,-5.3307,0;.8671,-2.2478,0;-.8675,1.5031,0;-.8653,-.5013,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;4.0383,-4.6159,0;2.9083,-5.475,0;3.865,-3.2072,0;2.0894,-5.3332,0;2.5525,-2.6535,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;.456,-5.6415,0;.2752,-4.658,0;5.6622,-3.6045,0;4.6001,-6.3713,0;3.8027,-2.0437,0;-.7855,-5.8018,0;
Duplicates	ChEBI191610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191610.sdf