CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103386 (3494)

Formula C₂₁H₁₉ClN₄OS

MW 410.92

InChIKey TYPYIAOCHCKFIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.811

PSA 78.01

MR 116.657

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.32762

PM7_Total_Energy_ev -4318.61266

PM7_Electronic_Energy_ev -35129.14346

PM7_Dipole_Debye 3.98074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 406.28

PM7_COSMO_Volue_cubic_ang 465.92

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 3.033229594506213

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

SMILES c1ccc(cc1)SCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CSc1ccccc1

InChI 1/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3

InChI_3D 1S/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3

AuxInfo 1/0/N:18,19,21,1,2,3,5,6,4,7,8,9,20,11,13,10,12,16,14,15,17,28,22,23,24,25,26,27/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s8d9;s4;d5s6;s10;d12;s7;s10;;;s11;s18;s9d14;s15d16;s12s17s19;s14s15s21;d17;s13s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:9.7974,-1.3627,0;8.8465,-1.6724,0;10.0103,-.3856,0;.7377,.6898,0;8.101,-.9981,0;9.2648,.2887,0;;4.9146,.7195,0;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;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;10.1682,-1.6981,0;8.7421,-2.1614,0;10.4864,-.2329,0;.6239,1.1767,0;7.6256,-1.153,0;9.3713,.7772,0;-.4785,.1449,0;5.0185,1.2086,0;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 CHEMBL103386

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103386.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103386.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103386.sdf

Formula	C₂₁H₁₉ClN₄OS
MW	410.92
InChIKey	TYPYIAOCHCKFIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.811
PSA	78.01
MR	116.657
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.32762
PM7_Total_Energy_ev	-4318.61266
PM7_Electronic_Energy_ev	-35129.14346
PM7_Dipole_Debye	3.98074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	406.28
PM7_COSMO_Volue_cubic_ang	465.92
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	3.033229594506213
OPENEYE_Name	5-chloro-2-ethyl-9-methyl-13-(phenylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1ccc(cc1)SCc2cc3c(nc2)N(c4c(ccc(n4)Cl)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CSc1ccccc1
InChI	1/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3
InChI_3D	1S/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3
AuxInfo	1/0/N:18,19,21,1,2,3,5,6,4,7,8,9,20,11,13,10,12,16,14,15,17,28,22,23,24,25,26,27/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s8d9;s4;d5s6;s10;d12;s7;s10;;;s11;s18;s9d14;s15d16;s12s17s19;s14s15s21;d17;s13s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:9.7974,-1.3627,0;8.8465,-1.6724,0;10.0103,-.3856,0;.7377,.6898,0;8.101,-.9981,0;9.2648,.2887,0;;4.9146,.7195,0;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;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;10.1682,-1.6981,0;8.7421,-2.1614,0;10.4864,-.2329,0;.6239,1.1767,0;7.6256,-1.153,0;9.3713,.7772,0;-.4785,.1449,0;5.0185,1.2086,0;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	CHEMBL103386
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103386.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103386.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103386.sdf