CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111937 (13047)

Formula C₁₈H₁₆O₂S₂

MW 328.44

InChIKey PVTDUORSRFHXKE-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 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.686

PSA 84.74

MR 92.805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.97018

PM7_Total_Energy_ev -3370.52561

PM7_Electronic_Energy_ev -24789.16493

PM7_Dipole_Debye 1.49242

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev -1.585

PM7_COSMO_Area_square_ang 330.27

PM7_COSMO_Volue_cubic_ang 376.01

PM7_Electron_Affinity_ev 1.585

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 6.923

PM7_Global_Hardness_ev 3.4615

PM7_Global_Softness_ev 0.2888920988010978

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -0.865375

PM7_Electrophilicity_ev 3.678630976455294

OPENEYE_Name 1,5-bis(ethylsulfanyl)anthracene-9,10-dione

SMILES c1cc2c(c(c1)SCC)C(=O)c3cccc(c3C2=O)SCC

Canonical_SMILES CCSc1cccc2c1C(=O)c1c(C2=O)c(SCC)ccc1

InChI 1/C18H16O2S2/c1-3-21-13-9-5-7-11-15(13)17(19)12-8-6-10-14(22-4-2)16(12)18(11)20/h5-10H,3-4H2,1-2H3

InChI_3D 1S/C18H16O2S2/c1-3-21-13-9-5-7-11-15(13)17(19)12-8-6-10-14(22-4-2)16(12)18(11)20/h5-10H,3-4H2,1-2H3

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,11,12,9,10,14,13,20,19,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s10;s8s9;;;s15;s16;d13;d14;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8648,-2.4972,0;4.7034,3.8816,0;.0014,-1.9975,0;5.2049,3.0164,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,1.2581,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-1.2979,-2.7471,0;5.136,4.1323,0;4.2709,3.6308,0;4.4527,4.3141,0;.2513,-2.4306,0;-.2485,-1.5644,0;5.6375,3.2671,0;5.4557,2.5838,0;

Duplicates CHEMBL111937

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111937.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111937.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111937.sdf

Formula	C₁₈H₁₆O₂S₂
MW	328.44
InChIKey	PVTDUORSRFHXKE-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	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.686
PSA	84.74
MR	92.805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.97018
PM7_Total_Energy_ev	-3370.52561
PM7_Electronic_Energy_ev	-24789.16493
PM7_Dipole_Debye	1.49242
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	-1.585
PM7_COSMO_Area_square_ang	330.27
PM7_COSMO_Volue_cubic_ang	376.01
PM7_Electron_Affinity_ev	1.585
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	6.923
PM7_Global_Hardness_ev	3.4615
PM7_Global_Softness_ev	0.2888920988010978
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-0.865375
PM7_Electrophilicity_ev	3.678630976455294
OPENEYE_Name	1,5-bis(ethylsulfanyl)anthracene-9,10-dione
SMILES	c1cc2c(c(c1)SCC)C(=O)c3cccc(c3C2=O)SCC
Canonical_SMILES	CCSc1cccc2c1C(=O)c1c(C2=O)c(SCC)ccc1
InChI	1/C18H16O2S2/c1-3-21-13-9-5-7-11-15(13)17(19)12-8-6-10-14(22-4-2)16(12)18(11)20/h5-10H,3-4H2,1-2H3
InChI_3D	1S/C18H16O2S2/c1-3-21-13-9-5-7-11-15(13)17(19)12-8-6-10-14(22-4-2)16(12)18(11)20/h5-10H,3-4H2,1-2H3
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,11,12,9,10,14,13,20,19,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;s7s10;s8s9;;;s15;s16;d13;d14;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8648,-2.4972,0;4.7034,3.8816,0;.0014,-1.9975,0;5.2049,3.0164,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,1.2581,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-1.2979,-2.7471,0;5.136,4.1323,0;4.2709,3.6308,0;4.4527,4.3141,0;.2513,-2.4306,0;-.2485,-1.5644,0;5.6375,3.2671,0;5.4557,2.5838,0;
Duplicates	CHEMBL111937
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111937.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111937.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111937.sdf