CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194491_p0 (2537103)

Formula C₁₅H₁₆N₂O₃S

MW 304.36

InChIKey UXIAMCZUNQBRTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 2.1009

PSA 76.43

MR 90.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.03678

PM7_Total_Energy_ev -3491.51863

PM7_Electronic_Energy_ev -23977.86407

PM7_Dipole_Debye 3.21277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -1.248

PM7_COSMO_Area_square_ang 321.44

PM7_COSMO_Volue_cubic_ang 345.3

PM7_Electron_Affinity_ev 1.248

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.283928693922349

OPENEYE_Name (5~{Z})-5-(1,3-benzodioxol-5-ylmethylene)-3-methyl-2-propylsulfanyl-imidazol-4-one

SMILES c1cc2c(cc1C=C3C(=O)N(C(=N3)SCCC)C)OCO2

Canonical_SMILES CCCSC1=N/C(=Cc2ccc3c(c2)OCO3)/C(=O)N1C

InChI 1/C15H16N2O3S/c1-3-6-21-15-16-11(14(18)17(15)2)7-10-4-5-12-13(8-10)20-9-19-12/h4-5,7-8H,3,6,9H2,1-2H3

InChI_3D 1S/C15H16N2O3S/c1-3-6-21-15-16-11(14(18)17(15)2)7-10-4-5-12-13(8-10)20-9-19-12/h4-5,7-8H,3,6,9H2,1-2H3/b11-7-

AuxInfo 1/0/N:12,13,14,1,2,15,10,3,11,4,7,5,6,8,9,16,17,18,19,20,21/rA:37nCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;;;s12;s14;s7d9;s8s9s13;d8;s5s11;s6s11;s9s15;s1;s2;s3;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.7745,-2.5361,0;-.3707,-3.4571,0;.8116,-1.8296,0;-.1833,-1.7223,0;.6301,-3.5564,0;1.222,-2.7416,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;2.8922,4.1933,0;.4992,2.5426,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;1.2222,-4.3709,0;2.1798,-3.0526,0;2.2646,1.2597,0;-1.2716,-2.4824,0;-.6646,-3.8617,0;1.1052,-1.4249,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;3.3811,4.0887,0;2.4033,4.2979,0;2.9968,4.6822,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1941,3.32,0;3.1719,3.1108,0;2.9627,2.1329,0;1.9848,2.3421,0;

Duplicates CHEMBL5194491_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194491_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194491_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194491_p0.sdf

Formula	C₁₅H₁₆N₂O₃S
MW	304.36
InChIKey	UXIAMCZUNQBRTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	2.1009
PSA	76.43
MR	90.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.03678
PM7_Total_Energy_ev	-3491.51863
PM7_Electronic_Energy_ev	-23977.86407
PM7_Dipole_Debye	3.21277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-1.248
PM7_COSMO_Area_square_ang	321.44
PM7_COSMO_Volue_cubic_ang	345.3
PM7_Electron_Affinity_ev	1.248
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.283928693922349
OPENEYE_Name	(5~{Z})-5-(1,3-benzodioxol-5-ylmethylene)-3-methyl-2-propylsulfanyl-imidazol-4-one
SMILES	c1cc2c(cc1C=C3C(=O)N(C(=N3)SCCC)C)OCO2
Canonical_SMILES	CCCSC1=N/C(=Cc2ccc3c(c2)OCO3)/C(=O)N1C
InChI	1/C15H16N2O3S/c1-3-6-21-15-16-11(14(18)17(15)2)7-10-4-5-12-13(8-10)20-9-19-12/h4-5,7-8H,3,6,9H2,1-2H3
InChI_3D	1S/C15H16N2O3S/c1-3-6-21-15-16-11(14(18)17(15)2)7-10-4-5-12-13(8-10)20-9-19-12/h4-5,7-8H,3,6,9H2,1-2H3/b11-7-
AuxInfo	1/0/N:12,13,14,1,2,15,10,3,11,4,7,5,6,8,9,16,17,18,19,20,21/rA:37nCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;;;s12;s14;s7d9;s8s9s13;d8;s5s11;s6s11;s9s15;s1;s2;s3;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-.7745,-2.5361,0;-.3707,-3.4571,0;.8116,-1.8296,0;-.1833,-1.7223,0;.6301,-3.5564,0;1.222,-2.7416,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;2.8922,4.1933,0;.4992,2.5426,0;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;1.2222,-4.3709,0;2.1798,-3.0526,0;2.2646,1.2597,0;-1.2716,-2.4824,0;-.6646,-3.8617,0;1.1052,-1.4249,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;3.3811,4.0887,0;2.4033,4.2979,0;2.9968,4.6822,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1941,3.32,0;3.1719,3.1108,0;2.9627,2.1329,0;1.9848,2.3421,0;
Duplicates	CHEMBL5194491_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194491_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194491_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194491_p0.sdf