CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06609 (5950)

Formula C₁₅H₁₆O₆S

MW 324.35

InChIKey JRHNIQQUVJOPQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.6358

PSA 125.43

MR 82.1324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.97021

PM7_Total_Energy_ev -4006.28947

PM7_Electronic_Energy_ev -28048.08068

PM7_Dipole_Debye 5.23688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 310.3

PM7_COSMO_Volue_cubic_ang 357.07

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 3.0908908839779006

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

SMILES c1cc(cc2c1c(cc(=O)o2)C)OC3C(C(C(CS3)O)O)O

Canonical_SMILES O[C@@H]1CS[C@H]([C@@H]([C@H]1O)O)Oc1ccc2c(c1)oc(=O)cc2C

InChI 1/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3

InChI_3D 1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:15,2,1,7,3,10,8,6,4,11,5,9,12,13,14,18,16,19,20,21,17,22/rA:38cCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;s10;s11;s12;s13;s8;d9;s5s9;s11;s12;s13;s6s14;s10s14;s1;s2;s3;s7;s10;s10;s11;s12;s13;s14;s15;s15;s15;s18;s19;s20;/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;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;-2.0768,1.9447,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.504,2.3526,0;-2.9029,2.5782,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates DB06609

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06609.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06609.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06609.sdf

Formula	C₁₅H₁₆O₆S
MW	324.35
InChIKey	JRHNIQQUVJOPQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.6358
PSA	125.43
MR	82.1324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.97021
PM7_Total_Energy_ev	-4006.28947
PM7_Electronic_Energy_ev	-28048.08068
PM7_Dipole_Debye	5.23688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	310.3
PM7_COSMO_Volue_cubic_ang	357.07
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	3.0908908839779006
OPENEYE_Name	4-methyl-7-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydrothiopyran-2-yl]oxy-chromen-2-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)OC3C(C(C(CS3)O)O)O
Canonical_SMILES	O[C@@H]1CS[C@H]([C@@H]([C@H]1O)O)Oc1ccc2c(c1)oc(=O)cc2C
InChI	1/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3
InChI_3D	1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:15,2,1,7,3,10,8,6,4,11,5,9,12,13,14,18,16,19,20,21,17,22/rA:38cCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;s10;s11;s12;s13;s8;d9;s5s9;s11;s12;s13;s6s14;s10s14;s1;s2;s3;s7;s10;s10;s11;s12;s13;s14;s15;s15;s15;s18;s19;s20;/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;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;-2.0768,1.9447,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.504,2.3526,0;-2.9029,2.5782,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	DB06609
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06609.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06609.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06609.sdf