CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104195 (4341)

Formula C₁₇H₁₄O₅S

MW 330.35

InChIKey GUNMEMJYQALAQF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.9395

PSA 120.13

MR 87.1573

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.2864

PM7_Total_Energy_ev -3930.97164

PM7_Electronic_Energy_ev -27475.14487

PM7_Dipole_Debye 4.34482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 319.58

PM7_COSMO_Volue_cubic_ang 362.24

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 3.581595571095571

OPENEYE_Name 3-[(4,5-dihydroxy-10-oxo-9~{H}-anthracen-9-yl)sulfanyl]propanoic acid

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCCC(=O)O

Canonical_SMILES OC(=O)CCSC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C17H14O5S/c18-11-5-1-3-9-14(11)16(22)15-10(4-2-6-12(15)19)17(9)23-8-7-13(20)21/h1-6,17-19H,7-8H2,(H,20,21)/f/h20H

InChI_3D 1S/C17H14O5S/c18-11-5-1-3-9-14(11)16(22)15-10(4-2-6-12(15)19)17(9)23-8-7-13(20)21/h1-6,17-19H,7-8H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,16,17,9,10,11,12,14,7,8,13,15,20,21,19,22,18,23/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(18,19)(20,21)/F:1,2,3,4,5,6,16,17,9,10,11,12,14,7,8,13,15,20,21,22,19,18,23/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(18,19)/rA:37nCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;s14;s16;d13;d14;s11;s12;s14;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s20;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;5.6489,4.1501,0;2.6012,.5067,0;5.0073,3.3831,0;4.3656,2.616,0;2.6028,-2.5045,0;6.6339,3.9779,0;.8676,-2.5034,0;4.3412,-2.5069,0;5.3054,5.0892,0;3.724,1.849,0;-.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;2.2783,.8885,0;5.3908,3.0622,0;4.6237,3.7039,0;4.7492,2.2952,0;3.9821,2.9368,0;1.3005,-2.7535,0;4.7739,-2.7573,0;5.6262,5.4728,0;

Duplicates CHEMBL104195

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104195.sdf

Formula	C₁₇H₁₄O₅S
MW	330.35
InChIKey	GUNMEMJYQALAQF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.9395
PSA	120.13
MR	87.1573
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.2864
PM7_Total_Energy_ev	-3930.97164
PM7_Electronic_Energy_ev	-27475.14487
PM7_Dipole_Debye	4.34482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	319.58
PM7_COSMO_Volue_cubic_ang	362.24
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	3.581595571095571
OPENEYE_Name	3-[(4,5-dihydroxy-10-oxo-9~{H}-anthracen-9-yl)sulfanyl]propanoic acid
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCCC(=O)O
Canonical_SMILES	OC(=O)CCSC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C17H14O5S/c18-11-5-1-3-9-14(11)16(22)15-10(4-2-6-12(15)19)17(9)23-8-7-13(20)21/h1-6,17-19H,7-8H2,(H,20,21)/f/h20H
InChI_3D	1S/C17H14O5S/c18-11-5-1-3-9-14(11)16(22)15-10(4-2-6-12(15)19)17(9)23-8-7-13(20)21/h1-6,17-19H,7-8H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,16,17,9,10,11,12,14,7,8,13,15,20,21,19,22,18,23/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(18,19)(20,21)/F:1,2,3,4,5,6,16,17,9,10,11,12,14,7,8,13,15,20,21,22,19,18,23/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(18,19)/rA:37nCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s7s8;;s9s10;s14;s16;d13;d14;s11;s12;s14;s15s17;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s17;s20;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;5.6489,4.1501,0;2.6012,.5067,0;5.0073,3.3831,0;4.3656,2.616,0;2.6028,-2.5045,0;6.6339,3.9779,0;.8676,-2.5034,0;4.3412,-2.5069,0;5.3054,5.0892,0;3.724,1.849,0;-.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;2.2783,.8885,0;5.3908,3.0622,0;4.6237,3.7039,0;4.7492,2.2952,0;3.9821,2.9368,0;1.3005,-2.7535,0;4.7739,-2.7573,0;5.6262,5.4728,0;
Duplicates	CHEMBL104195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104195.sdf