CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186374 (2528229)

Formula C₁₃H₉N₃O₃S

MW 287.29

InChIKey GRRZGHVZXKQFHU-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.16068

PSA 124.04

MR 72.9844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.76005

PM7_Total_Energy_ev -3338.66722

PM7_Electronic_Energy_ev -20795.77192

PM7_Dipole_Debye 3.85808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 285.34

PM7_COSMO_Volue_cubic_ang 308.78

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.273

PM7_Electronigativity_ev 5.273

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.564683205128205

OPENEYE_Name (3~{R})-3-(5,6-dioxo-1,4-dihydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)OCC(S2)c3c[nH]c(=O)c(=O)[nH]3

Canonical_SMILES N#Cc1ccc2c(c1)OC[C@H](S2)c1c[nH]c(=O)c(=O)[nH]1

InChI 1/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/f/h15-16H

InChI_3D 1S/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/t11-/m0/s1

AuxInfo 1/1/N:2,3,4,1,8,12,5,9,6,7,13,10,11,14,15,16,17,18,19,20/F:m/rA:29cCCCCCCCCCCCCCNNNOOOSHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;;s10;;s9s12;t1;s8s10;s9s11;d10;d11;s6s12;s7s13;s2;s3;s4;s8;s12;s12;s13;s15;s16;/rC:-1.6137,6.0354,0;-.2766,4.9255,0;.0756,3.9836,0;-1.9062,4.327,0;-1.2675,5.0972,0;-1.5641,3.3856,0;-.573,3.2152,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.8586,1.673,0;-.8675,1.5026,0;-1.9598,6.9735,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-2.2037,2.6168,0;-.2214,2.276,0;.0425,5.3104,0;.5682,3.8983,0;-2.3988,4.4125,0;-.4327,-.2506,0;-1.857,1.173,0;-2.3508,1.585,0;-1.0368,1.0321,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5186374

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186374.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186374.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186374.sdf

Formula	C₁₃H₉N₃O₃S
MW	287.29
InChIKey	GRRZGHVZXKQFHU-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.16068
PSA	124.04
MR	72.9844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.76005
PM7_Total_Energy_ev	-3338.66722
PM7_Electronic_Energy_ev	-20795.77192
PM7_Dipole_Debye	3.85808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	285.34
PM7_COSMO_Volue_cubic_ang	308.78
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.273
PM7_Electronigativity_ev	5.273
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.564683205128205
OPENEYE_Name	(3~{R})-3-(5,6-dioxo-1,4-dihydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)OCC(S2)c3c[nH]c(=O)c(=O)[nH]3
Canonical_SMILES	N#Cc1ccc2c(c1)OC[C@H](S2)c1c[nH]c(=O)c(=O)[nH]1
InChI	1/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/f/h15-16H
InChI_3D	1S/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/t11-/m0/s1
AuxInfo	1/1/N:2,3,4,1,8,12,5,9,6,7,13,10,11,14,15,16,17,18,19,20/F:m/rA:29cCCCCCCCCCCCCCNNNOOOSHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;;s10;;s9s12;t1;s8s10;s9s11;d10;d11;s6s12;s7s13;s2;s3;s4;s8;s12;s12;s13;s15;s16;/rC:-1.6137,6.0354,0;-.2766,4.9255,0;.0756,3.9836,0;-1.9062,4.327,0;-1.2675,5.0972,0;-1.5641,3.3856,0;-.573,3.2152,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.8586,1.673,0;-.8675,1.5026,0;-1.9598,6.9735,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-2.2037,2.6168,0;-.2214,2.276,0;.0425,5.3104,0;.5682,3.8983,0;-2.3988,4.4125,0;-.4327,-.2506,0;-1.857,1.173,0;-2.3508,1.585,0;-1.0368,1.0321,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5186374
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186374.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186374.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186374.sdf