CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02639 (2919)

Formula C₁₆H₁₈O₈

MW 338.31

InChIKey YUDPTGPSBJVHCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

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 -0.27

logP -0.7199

PSA 129.59

MR 81.5952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.90607

PM7_Total_Energy_ev -4570.00073

PM7_Electronic_Energy_ev -33176.44481

PM7_Dipole_Debye 4.66082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 329.17

PM7_COSMO_Volue_cubic_ang 374.29

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 3.1971432901706884

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

SMILES c1cc(cc2c1c(cc(=O)o2)C)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3

InChI_3D 1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1

AuxInfo 1/0/N:15,2,1,7,3,16,8,6,4,5,13,9,11,10,12,14,23,17,21,20,22,24,18,19/rA:42cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;s10;s10;s11;s12;s8;s13;d9;s5s9;s13s14;s10;s11;s12;s16;s6s14;s1;s2;s3;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;2.5999,-1.5032,0;-2.4882,3.7574,0;4.3446,1.5014,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-2.9599,3.9233,0;-2.0165,3.5915,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates DB02639;DB13177

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02639.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02639.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02639.sdf

Formula	C₁₆H₁₈O₈
MW	338.31
InChIKey	YUDPTGPSBJVHCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
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	-0.27
logP	-0.7199
PSA	129.59
MR	81.5952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.90607
PM7_Total_Energy_ev	-4570.00073
PM7_Electronic_Energy_ev	-33176.44481
PM7_Dipole_Debye	4.66082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	329.17
PM7_COSMO_Volue_cubic_ang	374.29
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	3.1971432901706884
OPENEYE_Name	4-methyl-7-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3
InChI_3D	1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1
AuxInfo	1/0/N:15,2,1,7,3,16,8,6,4,5,13,9,11,10,12,14,23,17,21,20,22,24,18,19/rA:42cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;s10;s10;s11;s12;s8;s13;d9;s5s9;s13s14;s10;s11;s12;s16;s6s14;s1;s2;s3;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;2.5999,-1.5032,0;-2.4882,3.7574,0;4.3446,1.5014,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-2.9599,3.9233,0;-2.0165,3.5915,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	DB02639;DB13177
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02639.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02639.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02639.sdf