CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188610_p0 (2530598)

Formula C₁₃H₁₀N₂O₃S

MW 274.29

InChIKey NRFDAJYMIGQPTM-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.2807

PSA 96.97

MR 78.6667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.00218

PM7_Total_Energy_ev -3166.42497

PM7_Electronic_Energy_ev -19715.77027

PM7_Dipole_Debye 5.68825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 277.99

PM7_COSMO_Volue_cubic_ang 297.8

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -5.441

PM7_Electronigativity_ev 5.441

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 3.5728314023654355

OPENEYE_Name (2~{E})-2-(4-methyl-2-oxo-chromen-7-yl)iminothiazolidin-4-one

SMILES c1cc(cc2c1c(cc(=O)o2)C)N=C3NC(=O)CS3

Canonical_SMILES O=C1CS/C(=N/c2ccc3c(c2)oc(=O)cc3C)/N1

InChI 1/C13H10N2O3S/c1-7-4-12(17)18-10-5-8(2-3-9(7)10)14-13-15-11(16)6-19-13/h2-5H,6H2,1H3,(H,14,15,16)/f/h15H

InChI_3D 1S/C13H10N2O3S/c1-7-4-12(17)18-10-5-8(2-3-9(7)10)14-13-15-11(16)6-19-13/h2-5H,6H2,1H3,(H,14,15,16)

AuxInfo 1/1/N:13,2,1,7,3,12,8,5,4,6,10,9,11,14,15,17,16,18,19/F:m/rA:29nCCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;;;s10;s8;s5w11;s10s11;d9;d10;s6s9;s11s12;s1;s2;s3;s7;s12;s12;s13;s13;s13;s15;/rC:3.5361,-1.0639,0;2.7935,-.3933,0;3.9629,.9019,0;4.4897,-.7627,0;3.0068,.5895,0;4.7047,.221,0;6.1897,-1.1342,0;5.2301,-1.4371,0;6.4046,-.1504,0;;1.3131,.9519,0;-.3065,.9519,0;5.0153,-2.4138,0;2.2646,1.2597,0;1.0014,0,0;7.3577,.1523,0;-.5889,-.8082,0;5.6599,.5306,0;.5007,1.5426,0;3.4298,-1.5524,0;2.3175,-.5464,0;4.0688,1.3906,0;6.5589,-1.4714,0;-.7634,.7488,0;-.5571,1.3846,0;4.5269,-2.3064,0;5.5036,-2.5212,0;4.9079,-2.9021,0;1.2948,-.4048,0;

Duplicates CHEMBL5188610_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188610_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188610_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188610_p0.sdf

Formula	C₁₃H₁₀N₂O₃S
MW	274.29
InChIKey	NRFDAJYMIGQPTM-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.2807
PSA	96.97
MR	78.6667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.00218
PM7_Total_Energy_ev	-3166.42497
PM7_Electronic_Energy_ev	-19715.77027
PM7_Dipole_Debye	5.68825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	277.99
PM7_COSMO_Volue_cubic_ang	297.8
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-5.441
PM7_Electronigativity_ev	5.441
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	3.5728314023654355
OPENEYE_Name	(2~{E})-2-(4-methyl-2-oxo-chromen-7-yl)iminothiazolidin-4-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)N=C3NC(=O)CS3
Canonical_SMILES	O=C1CS/C(=N/c2ccc3c(c2)oc(=O)cc3C)/N1
InChI	1/C13H10N2O3S/c1-7-4-12(17)18-10-5-8(2-3-9(7)10)14-13-15-11(16)6-19-13/h2-5H,6H2,1H3,(H,14,15,16)/f/h15H
InChI_3D	1S/C13H10N2O3S/c1-7-4-12(17)18-10-5-8(2-3-9(7)10)14-13-15-11(16)6-19-13/h2-5H,6H2,1H3,(H,14,15,16)
AuxInfo	1/1/N:13,2,1,7,3,12,8,5,4,6,10,9,11,14,15,17,16,18,19/F:m/rA:29nCCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;;;s10;s8;s5w11;s10s11;d9;d10;s6s9;s11s12;s1;s2;s3;s7;s12;s12;s13;s13;s13;s15;/rC:3.5361,-1.0639,0;2.7935,-.3933,0;3.9629,.9019,0;4.4897,-.7627,0;3.0068,.5895,0;4.7047,.221,0;6.1897,-1.1342,0;5.2301,-1.4371,0;6.4046,-.1504,0;;1.3131,.9519,0;-.3065,.9519,0;5.0153,-2.4138,0;2.2646,1.2597,0;1.0014,0,0;7.3577,.1523,0;-.5889,-.8082,0;5.6599,.5306,0;.5007,1.5426,0;3.4298,-1.5524,0;2.3175,-.5464,0;4.0688,1.3906,0;6.5589,-1.4714,0;-.7634,.7488,0;-.5571,1.3846,0;4.5269,-2.3064,0;5.5036,-2.5212,0;4.9079,-2.9021,0;1.2948,-.4048,0;
Duplicates	CHEMBL5188610_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188610_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188610_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188610_p0.sdf