CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192332 (2534706)

Formula C₁₈H₁₆O₅S

MW 344.38

InChIKey SIGHEDCWKNQTRT-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 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.3465

PSA 78.05

MR 91.3975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.20592

PM7_Total_Energy_ev -4079.36001

PM7_Electronic_Energy_ev -28381.88705

PM7_Dipole_Debye 3.4186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 347.47

PM7_COSMO_Volue_cubic_ang 378.79

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -5.2325

PM7_Electronigativity_ev 5.2325

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 3.305451678135941

OPENEYE_Name ethyl 4-(2,2-dioxo-3~{H}-1,2$l^{6}-benzoxathiepin-8-yl)benzoate

SMILES c1cc2c(cc1c3ccc(cc3)C(=O)OCC)OS(=O)(=O)CC=C2

Canonical_SMILES CCOC(=O)c1ccc(cc1)c1ccc2c(c1)OS(=O)(=O)CC=C2

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

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

AuxInfo 1/0/N:17,18,14,13,2,3,4,5,6,1,16,7,8,10,11,9,12,15,19,20,21,23,22,24/E:(5,6)(8,9)(20,21)/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s5d6;s7d10;s10;d13;s11;s14;;s17;d15;;;s12;s15s18;s16d20d21s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s17;s18;s18;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;2.2192,-.5026,0;6.5726,1.9929,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;7.4405,2.4895,0;;9.1804,4.4827,0;8.3124,3.9861,0;8.3046,1.9861,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;7.4444,3.4895,0;.4384,.9159,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;8.9321,4.9167,0;9.6144,4.731,0;9.4287,4.0487,0;8.5607,3.5521,0;8.0641,4.4201,0;

Duplicates CHEMBL5192332

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192332.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192332.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192332.sdf

Formula	C₁₈H₁₆O₅S
MW	344.38
InChIKey	SIGHEDCWKNQTRT-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	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.3465
PSA	78.05
MR	91.3975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.20592
PM7_Total_Energy_ev	-4079.36001
PM7_Electronic_Energy_ev	-28381.88705
PM7_Dipole_Debye	3.4186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	347.47
PM7_COSMO_Volue_cubic_ang	378.79
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-5.2325
PM7_Electronigativity_ev	5.2325
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	3.305451678135941
OPENEYE_Name	ethyl 4-(2,2-dioxo-3~{H}-1,2$l^{6}-benzoxathiepin-8-yl)benzoate
SMILES	c1cc2c(cc1c3ccc(cc3)C(=O)OCC)OS(=O)(=O)CC=C2
Canonical_SMILES	CCOC(=O)c1ccc(cc1)c1ccc2c(c1)OS(=O)(=O)CC=C2
InChI	1/C18H16O5S/c1-2-22-18(19)15-8-5-13(6-9-15)16-10-7-14-4-3-11-24(20,21)23-17(14)12-16/h3-10,12H,2,11H2,1H3
InChI_3D	1S/C18H16O5S/c1-2-22-18(19)15-8-5-13(6-9-15)16-10-7-14-4-3-11-24(20,21)23-17(14)12-16/h3-10,12H,2,11H2,1H3
AuxInfo	1/0/N:17,18,14,13,2,3,4,5,6,1,16,7,8,10,11,9,12,15,19,20,21,23,22,24/E:(5,6)(8,9)(20,21)/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s5d6;s7d10;s10;d13;s11;s14;;s17;d15;;;s12;s15s18;s16d20d21s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s17;s18;s18;/rC:3.9567,-.5076,0;4.8286,1.9945,0;5.6902,.4886,0;3.0837,-1.0052,0;5.7011,2.4937,0;6.5627,.9878,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;2.2192,-.5026,0;6.5726,1.9929,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;7.4405,2.4895,0;;9.1804,4.4827,0;8.3124,3.9861,0;8.3046,1.9861,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;7.4444,3.4895,0;.4384,.9159,0;4.3887,-.7594,0;4.3962,2.2456,0;5.6875,-.0114,0;3.0816,-1.5052,0;5.7016,2.9937,0;6.994,.7348,0;3.0902,1.506,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;8.9321,4.9167,0;9.6144,4.731,0;9.4287,4.0487,0;8.5607,3.5521,0;8.0641,4.4201,0;
Duplicates	CHEMBL5192332
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192332.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192332.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192332.sdf