CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190893 (2533154)

Formula C₁₂H₉ClN₄S

MW 276.74

InChIKey HSKGKWDTOGCJAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.1908

PSA 68.9

MR 73.391

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.78364

PM7_Total_Energy_ev -2782.25913

PM7_Electronic_Energy_ev -18071.70183

PM7_Dipole_Debye 2.30731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 269.09

PM7_COSMO_Volue_cubic_ang 298.58

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 3.6000945697796434

OPENEYE_Name 1-(5-chloro-2-methylsulfanyl-pyrimidin-4-yl)pyrrolo[3,2-b]pyridine

SMILES c1cc2c(ccn2c3c(cnc(n3)SC)Cl)nc1

Canonical_SMILES CSc1ncc(c(n1)n1ccc2c1cccn2)Cl

InChI 1/C12H9ClN4S/c1-18-12-15-7-8(13)11(16-12)17-6-4-9-10(17)3-2-5-14-9/h2-7H,1H3

InChI_3D 1S/C12H9ClN4S/c1-18-12-15-7-8(13)11(16-12)17-6-4-9-10(17)3-2-5-14-9/h2-7H,1H3

AuxInfo 1/0/N:12,1,2,3,4,6,5,9,7,8,10,11,18,13,14,15,16,17/rA:27nCCCCCCCCCCCCNNNNSClHHHHHHHHH/rB:d1;;s1;;d3;s3;s2d7;d5;s9;;;d4s7;s5d11;d10s11;s6s8s10;s11s12;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;/rC:;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;3.9816,1.4672,0;3.0029,1.262,0;2.6423,2.9593,0;.4901,4.0457,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,.311,0;1.4676,4.2564,0;4.6496,.7231,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;-.4327,-1.2564,0;4.7816,2.5256,0;3.7858,-.5036,0;.5954,3.5569,0;.3847,4.5345,0;.0013,3.9404,0;

Duplicates CHEMBL5190893

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190893.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190893.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190893.sdf

Formula	C₁₂H₉ClN₄S
MW	276.74
InChIKey	HSKGKWDTOGCJAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.1908
PSA	68.9
MR	73.391
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.78364
PM7_Total_Energy_ev	-2782.25913
PM7_Electronic_Energy_ev	-18071.70183
PM7_Dipole_Debye	2.30731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	269.09
PM7_COSMO_Volue_cubic_ang	298.58
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	3.6000945697796434
OPENEYE_Name	1-(5-chloro-2-methylsulfanyl-pyrimidin-4-yl)pyrrolo[3,2-b]pyridine
SMILES	c1cc2c(ccn2c3c(cnc(n3)SC)Cl)nc1
Canonical_SMILES	CSc1ncc(c(n1)n1ccc2c1cccn2)Cl
InChI	1/C12H9ClN4S/c1-18-12-15-7-8(13)11(16-12)17-6-4-9-10(17)3-2-5-14-9/h2-7H,1H3
InChI_3D	1S/C12H9ClN4S/c1-18-12-15-7-8(13)11(16-12)17-6-4-9-10(17)3-2-5-14-9/h2-7H,1H3
AuxInfo	1/0/N:12,1,2,3,4,6,5,9,7,8,10,11,18,13,14,15,16,17/rA:27nCCCCCCCCCCCCNNNNSClHHHHHHHHH/rB:d1;;s1;;d3;s3;s2d7;d5;s9;;;d4s7;s5d11;d10s11;s6s8s10;s11s12;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;/rC:;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;3.9816,1.4672,0;3.0029,1.262,0;2.6423,2.9593,0;.4901,4.0457,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,.311,0;1.4676,4.2564,0;4.6496,.7231,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;-.4327,-1.2564,0;4.7816,2.5256,0;3.7858,-.5036,0;.5954,3.5569,0;.3847,4.5345,0;.0013,3.9404,0;
Duplicates	CHEMBL5190893
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190893.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190893.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190893.sdf