CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107734 (8274)

Formula C₁₇H₁₄O₅S

MW 330.35

InChIKey RZFYIGVCTVZWAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

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 1.91

logP 2.6378

PSA 109.13

MR 86.6705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.76324

PM7_Total_Energy_ev -3930.43087

PM7_Electronic_Energy_ev -27631.08232

PM7_Dipole_Debye 5.55842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 320.03

PM7_COSMO_Volue_cubic_ang 358.17

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.581304932150313

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

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

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

InChI 1/C17H14O5S/c1-22-13(20)8-23-17-9-4-2-6-11(18)14(9)16(21)15-10(17)5-3-7-12(15)19/h2-7,17-19H,8H2,1H3

InChI_3D 1S/C17H14O5S/c1-22-13(20)8-23-17-9-4-2-6-11(18)14(9)16(21)15-10(17)5-3-7-12(15)19/h2-7,17-19H,8H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,17,9,10,11,12,14,7,8,13,15,20,21,19,18,22,23/E:(2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(18,19)/rA:37nCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;;s14;d13;d14;s11;s12;s14s16;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s20;s21;/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;-1.45,3.9563,0;.8255,2.6066,0;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;-1.8318,3.6335,0;-1.0682,4.2792,0;-1.7729,4.3381,0;.4437,2.2837,0;1.2073,2.9294,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL107734

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107734.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107734.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107734.sdf

Formula	C₁₇H₁₄O₅S
MW	330.35
InChIKey	RZFYIGVCTVZWAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
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	1.91
logP	2.6378
PSA	109.13
MR	86.6705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.76324
PM7_Total_Energy_ev	-3930.43087
PM7_Electronic_Energy_ev	-27631.08232
PM7_Dipole_Debye	5.55842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	320.03
PM7_COSMO_Volue_cubic_ang	358.17
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.581304932150313
OPENEYE_Name	methyl 2-[(4,5-dihydroxy-10-oxo-9~{H}-anthracen-9-yl)sulfanyl]acetate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCC(=O)OC
Canonical_SMILES	COC(=O)CSC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C17H14O5S/c1-22-13(20)8-23-17-9-4-2-6-11(18)14(9)16(21)15-10(17)5-3-7-12(15)19/h2-7,17-19H,8H2,1H3
InChI_3D	1S/C17H14O5S/c1-22-13(20)8-23-17-9-4-2-6-11(18)14(9)16(21)15-10(17)5-3-7-12(15)19/h2-7,17-19H,8H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,17,9,10,11,12,14,7,8,13,15,20,21,19,18,22,23/E:(2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(18,19)/rA:37nCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;;s14;d13;d14;s11;s12;s14s16;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s20;s21;/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;-1.45,3.9563,0;.8255,2.6066,0;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;-1.8318,3.6335,0;-1.0682,4.2792,0;-1.7729,4.3381,0;.4437,2.2837,0;1.2073,2.9294,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL107734
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107734.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107734.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107734.sdf