CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187895_p0 (2529837)

Formula C₁₄H₁₄N₂O₃S

MW 290.34

InChIKey NZMFVJNZGKELJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

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 3.14

logP 1.7108

PSA 76.43

MR 86.13

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.21563

PM7_Total_Energy_ev -3341.57223

PM7_Electronic_Energy_ev -22153.40636

PM7_Dipole_Debye 3.21554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 301.37

PM7_COSMO_Volue_cubic_ang 324.15

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.285271264919742

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

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

Canonical_SMILES CCSC1=N/C(=Cc2ccc3c(c2)OCO3)/C(=O)N1C

InChI 1/C14H14N2O3S/c1-3-20-14-15-10(13(17)16(14)2)6-9-4-5-11-12(7-9)19-8-18-11/h4-7H,3,8H2,1-2H3

InChI_3D 1S/C14H14N2O3S/c1-3-20-14-15-10(13(17)16(14)2)6-9-4-5-11-12(7-9)19-8-18-11/h4-7H,3,8H2,1-2H3/b10-6-

AuxInfo 1/0/N:12,13,14,1,2,10,3,11,4,7,5,6,8,9,15,16,17,18,19,20/rA:34nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;;;s12;s7d9;s8s9s13;d8;s5s11;s6s11;s9s14;s1;s2;s3;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;2.683,3.2154,0;.4992,2.5426,0;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;2.1941,3.32,0;3.1719,3.1108,0;2.7876,3.7043,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.9627,2.1329,0;1.9848,2.3421,0;

Duplicates CHEMBL5187895_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187895_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187895_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187895_p0.sdf

Formula	C₁₄H₁₄N₂O₃S
MW	290.34
InChIKey	NZMFVJNZGKELJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
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	3.14
logP	1.7108
PSA	76.43
MR	86.13
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.21563
PM7_Total_Energy_ev	-3341.57223
PM7_Electronic_Energy_ev	-22153.40636
PM7_Dipole_Debye	3.21554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	301.37
PM7_COSMO_Volue_cubic_ang	324.15
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.285271264919742
OPENEYE_Name	(5~{Z})-5-(1,3-benzodioxol-5-ylmethylene)-2-ethylsulfanyl-3-methyl-imidazol-4-one
SMILES	c1cc2c(cc1C=C3C(=O)N(C(=N3)SCC)C)OCO2
Canonical_SMILES	CCSC1=N/C(=Cc2ccc3c(c2)OCO3)/C(=O)N1C
InChI	1/C14H14N2O3S/c1-3-20-14-15-10(13(17)16(14)2)6-9-4-5-11-12(7-9)19-8-18-11/h4-7H,3,8H2,1-2H3
InChI_3D	1S/C14H14N2O3S/c1-3-20-14-15-10(13(17)16(14)2)6-9-4-5-11-12(7-9)19-8-18-11/h4-7H,3,8H2,1-2H3/b10-6-
AuxInfo	1/0/N:12,13,14,1,2,10,3,11,4,7,5,6,8,9,15,16,17,18,19,20/rA:34nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;;;s12;s7d9;s8s9s13;d8;s5s11;s6s11;s9s14;s1;s2;s3;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;2.683,3.2154,0;.4992,2.5426,0;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;2.1941,3.32,0;3.1719,3.1108,0;2.7876,3.7043,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.9627,2.1329,0;1.9848,2.3421,0;
Duplicates	CHEMBL5187895_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187895_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187895_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187895_p0.sdf