CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199639 (2542622)

Formula C₁₇H₁₂N₆O₃S

MW 380.38

InChIKey DVBCDFQHJKMIDI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.4134

PSA 136.24

MR 98.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.44247

PM7_Total_Energy_ev -4425.96228

PM7_Electronic_Energy_ev -34124.73866

PM7_Dipole_Debye 5.11229

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.663

PM7_COSMO_Area_square_ang 355.88

PM7_COSMO_Volue_cubic_ang 413.93

PM7_Electron_Affinity_ev 1.663

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 3.857550013787398

OPENEYE_Name 2-(3-acetonylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)C)c4cnccn4

Canonical_SMILES CC(=O)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1nccnc1

InChI 1/C17H12N6O3S/c1-10(24)9-27-17-21-20-14(13-8-18-6-7-19-13)22(17)23-15(25)11-4-2-3-5-12(11)16(23)26/h2-8H,9H2,1H3

InChI_3D 1S/C17H12N6O3S/c1-10(24)9-27-17-21-20-14(13-8-18-6-7-19-13)22(17)23-15(25)11-4-2-3-5-12(11)16(23)26/h2-8H,9H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,17,15,8,9,10,11,13,14,12,18,19,20,21,22,23,26,24,25,27/E:(2,3)(4,5)(11,12)(15,16)(25,26)/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s10;;s8;s9;;s15;s15;s5d7;s6d10;d11;d12s20;s11s12;s13s14s22;d13;d14;d15;s12s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.7059,-4.1736,0;4.0311,-3.4288,0;5.9915,-3.0089,0;1.736,0,0;1.736,-1.0071,0;5.3167,-2.264,0;5.6256,-1.3129,0;5.6246,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;6.6495,2.7439,0;7.628,2.5377,0;5.9817,1.9996,0;5.6828,-3.96,0;4.3332,-2.4703,0;6.5784,-1.0044,0;6.5775,.0002,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;6.3387,3.6944,0;5.3138,1.2552,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.5535,-4.6499,0;3.5426,-3.5356,0;6.4804,-2.9041,0;7.7311,3.027,0;7.5249,2.0485,0;8.1172,2.4347,0;5.6095,2.3335,0;6.3538,1.6657,0;

Duplicates CHEMBL5199639

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199639.sdf

Formula	C₁₇H₁₂N₆O₃S
MW	380.38
InChIKey	DVBCDFQHJKMIDI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.4134
PSA	136.24
MR	98.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.44247
PM7_Total_Energy_ev	-4425.96228
PM7_Electronic_Energy_ev	-34124.73866
PM7_Dipole_Debye	5.11229
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.663
PM7_COSMO_Area_square_ang	355.88
PM7_COSMO_Volue_cubic_ang	413.93
PM7_Electron_Affinity_ev	1.663
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	3.857550013787398
OPENEYE_Name	2-(3-acetonylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)C)c4cnccn4
Canonical_SMILES	CC(=O)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1nccnc1
InChI	1/C17H12N6O3S/c1-10(24)9-27-17-21-20-14(13-8-18-6-7-19-13)22(17)23-15(25)11-4-2-3-5-12(11)16(23)26/h2-8H,9H2,1H3
InChI_3D	1S/C17H12N6O3S/c1-10(24)9-27-17-21-20-14(13-8-18-6-7-19-13)22(17)23-15(25)11-4-2-3-5-12(11)16(23)26/h2-8H,9H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,17,15,8,9,10,11,13,14,12,18,19,20,21,22,23,26,24,25,27/E:(2,3)(4,5)(11,12)(15,16)(25,26)/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s10;;s8;s9;;s15;s15;s5d7;s6d10;d11;d12s20;s11s12;s13s14s22;d13;d14;d15;s12s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.7059,-4.1736,0;4.0311,-3.4288,0;5.9915,-3.0089,0;1.736,0,0;1.736,-1.0071,0;5.3167,-2.264,0;5.6256,-1.3129,0;5.6246,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;6.6495,2.7439,0;7.628,2.5377,0;5.9817,1.9996,0;5.6828,-3.96,0;4.3332,-2.4703,0;6.5784,-1.0044,0;6.5775,.0002,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;6.3387,3.6944,0;5.3138,1.2552,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.5535,-4.6499,0;3.5426,-3.5356,0;6.4804,-2.9041,0;7.7311,3.027,0;7.5249,2.0485,0;8.1172,2.4347,0;5.6095,2.3335,0;6.3538,1.6657,0;
Duplicates	CHEMBL5199639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199639.sdf