CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188193 (2530149)

Formula C₁₃H₁₁ClN₂O₃S

MW 310.75

InChIKey SRJLAWQOOBJGLP-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.1165

PSA 100.25

MR 77.9694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.57786

PM7_Total_Energy_ev -3447.23585

PM7_Electronic_Energy_ev -23003.08801

PM7_Dipole_Debye 7.25384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 289.66

PM7_COSMO_Volue_cubic_ang 325.58

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.9801728927806477

OPENEYE_Name 5-[(3~{R})-7-chloro-3-methyl-2~{H}-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione

SMILES c1cc(cc2c1SC(CO2)(c3c[nH]c(=O)c(=O)[nH]3)C)Cl

Canonical_SMILES Clc1ccc2c(c1)OC[C@@](S2)(C)c1c[nH]c(=O)c(=O)[nH]1

InChI 1/C13H11ClN2O3S/c1-13(10-5-15-11(17)12(18)16-10)6-19-8-4-7(14)2-3-9(8)20-13/h2-5H,6H2,1H3,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C13H11ClN2O3S/c1-13(10-5-15-11(17)12(18)16-10)6-19-8-4-7(14)2-3-9(8)20-13/h2-5H,6H2,1H3,(H,15,17)(H,16,18)/t13-/m0/s1

AuxInfo 1/1/N:13,2,1,3,7,11,6,4,5,8,9,10,12,20,14,15,16,17,18,19/F:m/rA:31cCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s9;;s8s11;s12;s7s9;s8s10;d9;d10;s4s11;s5s12;s6;s1;s2;s3;s7;s11;s11;s13;s13;s13;s14;s15;/rC:-.575,4.3567,0;-.9272,5.2986,0;-2.5568,4.7001,0;-2.2147,3.7587,0;-1.2236,3.5883,0;-1.9181,5.4703,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.5092,2.0461,0;-1.5181,1.8757,0;-2.1107,.2291,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-2.8543,2.9899,0;-.872,2.6491,0;-2.2643,6.4085,0;-.0824,4.2714,0;-.6081,5.6835,0;-3.0494,4.7857,0;-.4327,-.2506,0;-2.5076,1.5461,0;-3.0014,1.9581,0;-1.6403,.0598,0;-2.5812,.3985,0;-2.2801,-.2413,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5188193

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188193.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188193.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188193.sdf

Formula	C₁₃H₁₁ClN₂O₃S
MW	310.75
InChIKey	SRJLAWQOOBJGLP-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.1165
PSA	100.25
MR	77.9694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.57786
PM7_Total_Energy_ev	-3447.23585
PM7_Electronic_Energy_ev	-23003.08801
PM7_Dipole_Debye	7.25384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	289.66
PM7_COSMO_Volue_cubic_ang	325.58
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.9801728927806477
OPENEYE_Name	5-[(3~{R})-7-chloro-3-methyl-2~{H}-1,4-benzoxathiin-3-yl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1cc(cc2c1SC(CO2)(c3c[nH]c(=O)c(=O)[nH]3)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)OC[C@@](S2)(C)c1c[nH]c(=O)c(=O)[nH]1
InChI	1/C13H11ClN2O3S/c1-13(10-5-15-11(17)12(18)16-10)6-19-8-4-7(14)2-3-9(8)20-13/h2-5H,6H2,1H3,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C13H11ClN2O3S/c1-13(10-5-15-11(17)12(18)16-10)6-19-8-4-7(14)2-3-9(8)20-13/h2-5H,6H2,1H3,(H,15,17)(H,16,18)/t13-/m0/s1
AuxInfo	1/1/N:13,2,1,3,7,11,6,4,5,8,9,10,12,20,14,15,16,17,18,19/F:m/rA:31cCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s9;;s8s11;s12;s7s9;s8s10;d9;d10;s4s11;s5s12;s6;s1;s2;s3;s7;s11;s11;s13;s13;s13;s14;s15;/rC:-.575,4.3567,0;-.9272,5.2986,0;-2.5568,4.7001,0;-2.2147,3.7587,0;-1.2236,3.5883,0;-1.9181,5.4703,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.5092,2.0461,0;-1.5181,1.8757,0;-2.1107,.2291,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-2.8543,2.9899,0;-.872,2.6491,0;-2.2643,6.4085,0;-.0824,4.2714,0;-.6081,5.6835,0;-3.0494,4.7857,0;-.4327,-.2506,0;-2.5076,1.5461,0;-3.0014,1.9581,0;-1.6403,.0598,0;-2.5812,.3985,0;-2.2801,-.2413,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5188193
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188193.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188193.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188193.sdf