CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100981 (1038)

Formula C₁₉H₁₇ClN₆OS

MW 412.9

InChIKey RBFYUIXVWQHOIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.601

PSA 103.79

MR 112.247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.17614

PM7_Total_Energy_ev -4418.07779

PM7_Electronic_Energy_ev -37036.18437

PM7_Dipole_Debye 4.88305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 385.26

PM7_COSMO_Volue_cubic_ang 463.95

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 3.0182112504925787

OPENEYE_Name 5-chloro-2-ethyl-9-methyl-13-(pyrimidin-2-ylsulfanylmethyl)-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)CSc4ncccn4)C)Cl

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CSc1ncccn1

InChI 1/C19H17ClN6OS/c1-3-26-16-13(18(27)25(2)14-5-6-15(20)24-17(14)26)9-12(10-23-16)11-28-19-21-7-4-8-22-19/h4-10H,3,11H2,1-2H3

InChI_3D 1S/C19H17ClN6OS/c1-3-26-16-13(18(27)25(2)14-5-6-15(20)24-17(14)26)9-12(10-23-16)11-28-19-21-7-4-8-22-19/h4-10H,3,11H2,1-2H3

AuxInfo 1/0/N:16,17,19,3,1,2,5,6,4,7,18,9,8,10,13,11,12,15,14,28,21,22,20,23,24,25,26,27/E:(7,8)(21,22)/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNOSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;;d4;s4d7;s1;s8;d10;s2;;s8;;;s9;s16;s7d11;s5d14;d6s14;s12d13;s10s15s17;s11s12s19;d15;s14s18;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:.7377,.6898,0;;9.7992,-1.3525,0;4.9146,.7195,0;8.8435,-1.6637,0;10.0038,-.3736,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;8.3063,-.0142,0;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;8.0924,-.9961,0;9.262,.2971,0;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;10.1715,-1.6863,0;5.0185,1.2086,0;8.7413,-2.1532,0;10.4792,-.2188,0;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 CHEMBL100981

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100981.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100981.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100981.sdf

Formula	C₁₉H₁₇ClN₆OS
MW	412.9
InChIKey	RBFYUIXVWQHOIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.601
PSA	103.79
MR	112.247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.17614
PM7_Total_Energy_ev	-4418.07779
PM7_Electronic_Energy_ev	-37036.18437
PM7_Dipole_Debye	4.88305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	385.26
PM7_COSMO_Volue_cubic_ang	463.95
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	3.0182112504925787
OPENEYE_Name	5-chloro-2-ethyl-9-methyl-13-(pyrimidin-2-ylsulfanylmethyl)-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)CSc4ncccn4)C)Cl
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CSc1ncccn1
InChI	1/C19H17ClN6OS/c1-3-26-16-13(18(27)25(2)14-5-6-15(20)24-17(14)26)9-12(10-23-16)11-28-19-21-7-4-8-22-19/h4-10H,3,11H2,1-2H3
InChI_3D	1S/C19H17ClN6OS/c1-3-26-16-13(18(27)25(2)14-5-6-15(20)24-17(14)26)9-12(10-23-16)11-28-19-21-7-4-8-22-19/h4-10H,3,11H2,1-2H3
AuxInfo	1/0/N:16,17,19,3,1,2,5,6,4,7,18,9,8,10,13,11,12,15,14,28,21,22,20,23,24,25,26,27/E:(7,8)(21,22)/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNNOSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;;d4;s4d7;s1;s8;d10;s2;;s8;;;s9;s16;s7d11;s5d14;d6s14;s12d13;s10s15s17;s11s12s19;d15;s14s18;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:.7377,.6898,0;;9.7992,-1.3525,0;4.9146,.7195,0;8.8435,-1.6637,0;10.0038,-.3736,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;8.3063,-.0142,0;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;8.0924,-.9961,0;9.262,.2971,0;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;10.1715,-1.6863,0;5.0185,1.2086,0;8.7413,-2.1532,0;10.4792,-.2188,0;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	CHEMBL100981
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100981.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100981.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100981.sdf