CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100980 (1037)

Formula C₂₀H₁₈ClN₅OS

MW 411.91

InChIKey AHAQASQWEHMCHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.206

PSA 90.9

MR 114.452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.78711

PM7_Total_Energy_ev -4368.31536

PM7_Electronic_Energy_ev -35213.27551

PM7_Dipole_Debye 3.27857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 402.01

PM7_COSMO_Volue_cubic_ang 459.55

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 3.1573523622047244

OPENEYE_Name 5-chloro-2-ethyl-9-methyl-13-(4-pyridylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

SMILES c1cc(nc2c1N(C(=O)c3cc(cnc3N2CC)CSc4ccncc4)C)Cl

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CSc1ccncc1

InChI 1/C20H18ClN5OS/c1-3-26-18-15(20(27)25(2)16-4-5-17(21)24-19(16)26)10-13(11-23-18)12-28-14-6-8-22-9-7-14/h4-11H,3,12H2,1-2H3

InChI_3D 1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25(2)16-4-5-17(21)24-19(16)26)10-13(11-23-18)12-28-14-6-8-22-9-7-14/h4-11H,3,12H2,1-2H3

AuxInfo 1/0/N:17,18,20,1,2,3,4,6,7,5,8,19,10,12,9,11,15,13,14,16,28,21,22,23,24,25,26,27/E:(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNOSClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;;d5;s5d8;s1;s3d4;s9;d11;s2;s9;;;s10;s17;s6d7;s8d13;s14d15;s11s16s18;s13s14s20;d16;s12s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:.7377,.6898,0;;9.2572,.2955,0;8.0934,-.9913,0;4.9146,.7195,0;10.0027,-.3788,0;8.8389,-1.6655,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;9.7974,-1.3627,0;4.4941,-1.2472,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;7.5647,.6566,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;9.3615,.7845,0;7.6173,-1.144,0;5.0185,1.2086,0;10.4781,-.2239,0;8.7324,-2.1541,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL100980

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100980.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100980.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100980.sdf

Formula	C₂₀H₁₈ClN₅OS
MW	411.91
InChIKey	AHAQASQWEHMCHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.206
PSA	90.9
MR	114.452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.78711
PM7_Total_Energy_ev	-4368.31536
PM7_Electronic_Energy_ev	-35213.27551
PM7_Dipole_Debye	3.27857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	402.01
PM7_COSMO_Volue_cubic_ang	459.55
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	3.1573523622047244
OPENEYE_Name	5-chloro-2-ethyl-9-methyl-13-(4-pyridylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1cc(nc2c1N(C(=O)c3cc(cnc3N2CC)CSc4ccncc4)C)Cl
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CSc1ccncc1
InChI	1/C20H18ClN5OS/c1-3-26-18-15(20(27)25(2)16-4-5-17(21)24-19(16)26)10-13(11-23-18)12-28-14-6-8-22-9-7-14/h4-11H,3,12H2,1-2H3
InChI_3D	1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25(2)16-4-5-17(21)24-19(16)26)10-13(11-23-18)12-28-14-6-8-22-9-7-14/h4-11H,3,12H2,1-2H3
AuxInfo	1/0/N:17,18,20,1,2,3,4,6,7,5,8,19,10,12,9,11,15,13,14,16,28,21,22,23,24,25,26,27/E:(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNOSClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;;d5;s5d8;s1;s3d4;s9;d11;s2;s9;;;s10;s17;s6d7;s8d13;s14d15;s11s16s18;s13s14s20;d16;s12s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:.7377,.6898,0;;9.2572,.2955,0;8.0934,-.9913,0;4.9146,.7195,0;10.0027,-.3788,0;8.8389,-1.6655,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.3063,-.0142,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;2.849,-2.0154,0;9.7974,-1.3627,0;4.4941,-1.2472,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;7.5647,.6566,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;9.3615,.7845,0;7.6173,-1.144,0;5.0185,1.2086,0;10.4781,-.2239,0;8.7324,-2.1541,0;5.8217,-1.276,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.8556,-3.5154,0;1.4435,1.8753,0;2.3436,2.3109,0;1.6757,2.5432,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL100980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100980.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100980.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100980.sdf