CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191428 (2533751)

Formula C₁₅H₁₃NO₅S

MW 319.33

InChIKey RGMYHUOEQWGMKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 1.9526

PSA 89.13

MR 81.309

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.90965

PM7_Total_Energy_ev -3855.79729

PM7_Electronic_Energy_ev -28542.9751

PM7_Dipole_Debye 4.42881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.037

PM7_LUMO_Energy_ev -1.576

PM7_COSMO_Area_square_ang 274.7

PM7_COSMO_Volue_cubic_ang 345.24

PM7_Electron_Affinity_ev 1.576

PM7_Ionization_Energy_ev 10.037

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -5.8065

PM7_Electronigativity_ev 5.8065

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 3.9848058444628296

OPENEYE_Name 4-(o-tolylsulfonyl)-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione

SMILES c1ccc(c(c1)C)S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3

Canonical_SMILES O=C1C=C[C@]2(C=C1)OCC(=O)N2S(=O)(=O)c1ccccc1C

InChI 1/C15H13NO5S/c1-11-4-2-3-5-13(11)22(19,20)16-14(18)10-21-15(16)8-6-12(17)7-9-15/h2-9H,10H2,1H3

InChI_3D 1S/C15H13NO5S/c1-11-4-2-3-5-13(11)22(19,20)16-14(18)10-21-15(16)8-6-12(17)7-9-15/h2-9H,10H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,7,8,9,10,13,5,11,6,12,14,16,17,18,19,20,21,22/E:(6,7)(8,9)(19,20)/CRV:22.6/rA:35nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;s12;s9s10;s5;s12s14;d11;d12;;;s13s14;s6s16d19d20;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s15;s15;s15;/rC:1.169,-5.353,0;.4939,-4.6152,0;2.1467,-5.143,0;.7997,-3.6576,0;2.4525,-4.1854,0;1.7805,-3.4379,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;3.4302,-3.9754,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;1.1321,-2.1811,0;3.0373,-2.7895,0;2.6088,.8144,0;2.0847,-2.4853,0;1.0169,-5.8293,0;.0055,-4.7224,0;2.4826,-5.5133,0;.4621,-3.2888,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;3.3252,-3.4866,0;3.919,-3.8704,0;3.5352,-4.4643,0;

Duplicates CHEMBL5191428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191428.sdf

Formula	C₁₅H₁₃NO₅S
MW	319.33
InChIKey	RGMYHUOEQWGMKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	1.9526
PSA	89.13
MR	81.309
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.90965
PM7_Total_Energy_ev	-3855.79729
PM7_Electronic_Energy_ev	-28542.9751
PM7_Dipole_Debye	4.42881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.037
PM7_LUMO_Energy_ev	-1.576
PM7_COSMO_Area_square_ang	274.7
PM7_COSMO_Volue_cubic_ang	345.24
PM7_Electron_Affinity_ev	1.576
PM7_Ionization_Energy_ev	10.037
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-5.8065
PM7_Electronigativity_ev	5.8065
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	3.9848058444628296
OPENEYE_Name	4-(o-tolylsulfonyl)-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
SMILES	c1ccc(c(c1)C)S(=O)(=O)N2C(=O)COC23C=CC(=O)C=C3
Canonical_SMILES	O=C1C=C[C@]2(C=C1)OCC(=O)N2S(=O)(=O)c1ccccc1C
InChI	1/C15H13NO5S/c1-11-4-2-3-5-13(11)22(19,20)16-14(18)10-21-15(16)8-6-12(17)7-9-15/h2-9H,10H2,1H3
InChI_3D	1S/C15H13NO5S/c1-11-4-2-3-5-13(11)22(19,20)16-14(18)10-21-15(16)8-6-12(17)7-9-15/h2-9H,10H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,7,8,9,10,13,5,11,6,12,14,16,17,18,19,20,21,22/E:(6,7)(8,9)(19,20)/CRV:22.6/rA:35nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s8;;s12;s9s10;s5;s12s14;d11;d12;;;s13s14;s6s16d19d20;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s15;s15;s15;/rC:1.169,-5.353,0;.4939,-4.6152,0;2.1467,-5.143,0;.7997,-3.6576,0;2.4525,-4.1854,0;1.7805,-3.4379,0;.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;;3.575,-.5016,0;3.57,.5074,0;2.0197,-.0049,0;3.4302,-3.9754,0;2.617,-.8182,0;-1,-.0014,0;4.3869,-1.0853,0;1.1321,-2.1811,0;3.0373,-2.7895,0;2.6088,.8144,0;2.0847,-2.4853,0;1.0169,-5.8293,0;.0055,-4.7224,0;2.4826,-5.5133,0;.4621,-3.2888,0;.2583,-1.3026,0;.2577,1.3079,0;1.7655,-1.3025,0;1.7671,1.3071,0;3.6715,.997,0;4.0675,.4576,0;3.3252,-3.4866,0;3.919,-3.8704,0;3.5352,-4.4643,0;
Duplicates	CHEMBL5191428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191428.sdf