CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105506 (5711)

Formula C₁₈H₁₆O₅S

MW 344.38

InChIKey BKVBGLGJNNWYOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.0279

PSA 109.13

MR 91.4775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.28307

PM7_Total_Energy_ev -4080.49806

PM7_Electronic_Energy_ev -29459.92856

PM7_Dipole_Debye 5.80603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -1.392

PM7_COSMO_Area_square_ang 340.42

PM7_COSMO_Volue_cubic_ang 378.96

PM7_Electron_Affinity_ev 1.392

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.216

PM7_Electronigativity_ev 5.216

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.557355648535565

OPENEYE_Name ethyl 2-[(4,5-dihydroxy-10-oxo-9~{H}-anthracen-9-yl)sulfanyl]acetate

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCC(=O)OCC

Canonical_SMILES CCOC(=O)CSC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C18H16O5S/c1-2-23-14(21)9-24-18-10-5-3-7-12(19)15(10)17(22)16-11(18)6-4-8-13(16)20/h3-8,18-20H,2,9H2,1H3

InChI_3D 1S/C18H16O5S/c1-2-23-14(21)9-24-18-10-5-3-7-12(19)15(10)17(22)16-11(18)6-4-8-13(16)20/h3-8,18-20H,2,9H2,1H3

AuxInfo 1/0/N:16,18,1,2,3,4,5,6,17,9,10,11,12,14,7,8,13,15,21,22,20,19,23,24/E:(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(19,20)/rA:40nCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;;s14;s16;d13;d14;s11;s12;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;.1798,3.3702,0;2.6012,.5067,0;-2.0957,4.7199,0;.8255,2.6066,0;-1.45,3.9563,0;2.6028,-2.5045,0;.5182,4.3111,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.8043,3.1928,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.922,.8902,0;-1.7139,5.0428,0;-2.4775,4.3971,0;-2.4186,5.1017,0;1.2073,2.9294,0;.4437,2.2837,0;-1.8318,3.6335,0;-1.0682,4.2792,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL105506

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105506.sdf

Formula	C₁₈H₁₆O₅S
MW	344.38
InChIKey	BKVBGLGJNNWYOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.0279
PSA	109.13
MR	91.4775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.28307
PM7_Total_Energy_ev	-4080.49806
PM7_Electronic_Energy_ev	-29459.92856
PM7_Dipole_Debye	5.80603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-1.392
PM7_COSMO_Area_square_ang	340.42
PM7_COSMO_Volue_cubic_ang	378.96
PM7_Electron_Affinity_ev	1.392
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.216
PM7_Electronigativity_ev	5.216
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.557355648535565
OPENEYE_Name	ethyl 2-[(4,5-dihydroxy-10-oxo-9~{H}-anthracen-9-yl)sulfanyl]acetate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCC(=O)OCC
Canonical_SMILES	CCOC(=O)CSC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C18H16O5S/c1-2-23-14(21)9-24-18-10-5-3-7-12(19)15(10)17(22)16-11(18)6-4-8-13(16)20/h3-8,18-20H,2,9H2,1H3
InChI_3D	1S/C18H16O5S/c1-2-23-14(21)9-24-18-10-5-3-7-12(19)15(10)17(22)16-11(18)6-4-8-13(16)20/h3-8,18-20H,2,9H2,1H3
AuxInfo	1/0/N:16,18,1,2,3,4,5,6,17,9,10,11,12,14,7,8,13,15,21,22,20,19,23,24/E:(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(19,20)/rA:40nCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;;s14;s16;d13;d14;s11;s12;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;.1798,3.3702,0;2.6012,.5067,0;-2.0957,4.7199,0;.8255,2.6066,0;-1.45,3.9563,0;2.6028,-2.5045,0;.5182,4.3111,0;.8676,-2.5034,0;4.3412,-2.5069,0;-.8043,3.1928,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.922,.8902,0;-1.7139,5.0428,0;-2.4775,4.3971,0;-2.4186,5.1017,0;1.2073,2.9294,0;.4437,2.2837,0;-1.8318,3.6335,0;-1.0682,4.2792,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL105506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105506.sdf