CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187768 (2529705)

Formula C₁₈H₁₆O₅S

MW 344.38

InChIKey PIPIGUYSZALHQH-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 -138.3487

PM7_Total_Energy_ev -4079.26576

PM7_Electronic_Energy_ev -29647.01242

PM7_Dipole_Debye 4.87214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 339.35

PM7_COSMO_Volue_cubic_ang 381.48

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 3.071453699461688

OPENEYE_Name ethyl 4-(2,2-dioxo-3~{H}-1,2$l^{6}-benzoxathiepin-9-yl)benzoate

SMILES c1cc(c2c(c1)C=CCS(=O)(=O)O2)c3ccc(cc3)C(=O)OCC

Canonical_SMILES CCOC(=O)c1ccc(cc1)c1cccc2c1OS(=O)(=O)CC=C2

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

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

AuxInfo 1/0/N:17,18,1,14,5,13,2,3,4,6,7,16,8,10,11,9,12,15,19,20,21,23,22,24/E:(8,9)(10,11)(20,21)/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2s8;d5;s6d7;d9s10;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;3.9596,.4979,0;2.2242,2.5048,0;3.9592,2.5022,0;3.0837,-1.0052,0;2.2258,3.51,0;3.9608,3.5074,0;3.091,2.006,0;3.0895,1.006,0;2.2192,-.5026,0;3.094,4.0164,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;3.0966,5.7664,0;;.4978,5.2703,0;1.3646,5.769,0;3.9634,6.2651,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;2.2314,6.2677,0;.4384,.9159,0;4.3887,-.7594,0;4.3936,.7462,0;1.7912,2.2548,0;4.3915,2.2509,0;3.0816,-1.5052,0;1.7924,3.7594,0;4.3949,3.7555,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;.7472,4.8369,0;.2485,5.7037,0;.0644,5.0209,0;1.6139,5.3356,0;1.1152,6.2024,0;

Duplicates CHEMBL5187768

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187768.sdf

Formula	C₁₈H₁₆O₅S
MW	344.38
InChIKey	PIPIGUYSZALHQH-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	-138.3487
PM7_Total_Energy_ev	-4079.26576
PM7_Electronic_Energy_ev	-29647.01242
PM7_Dipole_Debye	4.87214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	339.35
PM7_COSMO_Volue_cubic_ang	381.48
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	3.071453699461688
OPENEYE_Name	ethyl 4-(2,2-dioxo-3~{H}-1,2$l^{6}-benzoxathiepin-9-yl)benzoate
SMILES	c1cc(c2c(c1)C=CCS(=O)(=O)O2)c3ccc(cc3)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1ccc(cc1)c1cccc2c1OS(=O)(=O)CC=C2
InChI	1/C18H16O5S/c1-2-22-18(19)15-10-8-13(9-11-15)16-7-3-5-14-6-4-12-24(20,21)23-17(14)16/h3-11H,2,12H2,1H3
InChI_3D	1S/C18H16O5S/c1-2-22-18(19)15-10-8-13(9-11-15)16-7-3-5-14-6-4-12-24(20,21)23-17(14)16/h3-11H,2,12H2,1H3
AuxInfo	1/0/N:17,18,1,14,5,13,2,3,4,6,7,16,8,10,11,9,12,15,19,20,21,23,22,24/E:(8,9)(10,11)(20,21)/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2s8;d5;s6d7;d9s10;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;3.9596,.4979,0;2.2242,2.5048,0;3.9592,2.5022,0;3.0837,-1.0052,0;2.2258,3.51,0;3.9608,3.5074,0;3.091,2.006,0;3.0895,1.006,0;2.2192,-.5026,0;3.094,4.0164,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;3.0966,5.7664,0;;.4978,5.2703,0;1.3646,5.769,0;3.9634,6.2651,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;2.2314,6.2677,0;.4384,.9159,0;4.3887,-.7594,0;4.3936,.7462,0;1.7912,2.2548,0;4.3915,2.2509,0;3.0816,-1.5052,0;1.7924,3.7594,0;4.3949,3.7555,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;.7472,4.8369,0;.2485,5.7037,0;.0644,5.0209,0;1.6139,5.3356,0;1.1152,6.2024,0;
Duplicates	CHEMBL5187768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187768.sdf