CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100136 (144)

Formula C₂₂H₂₂ClN₅O

MW 407.9

InChIKey SQZJOEJUKUFRRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

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 3.23

logP 4.0073

PSA 65.6

MR 117.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.48395

PM7_Total_Energy_ev -4491.75767

PM7_Electronic_Energy_ev -40110.81323

PM7_Dipole_Debye 1.41338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 389.52

PM7_COSMO_Volue_cubic_ang 489.56

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 2.9741120375195416

OPENEYE_Name 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridyl)ethyl]-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)CCc4ccnc(c4)C)C)Cl

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccnc(c1)C

InChI 1/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4-6H2,1-3H3

InChI_3D 1S/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4-6H2,1-3H3

AuxInfo 1/0/N:18,17,19,22,20,21,1,2,3,6,5,4,7,12,9,10,8,11,15,13,14,16,29,23,24,25,26,27,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s3d5;s4d7;s1;s5;s8;d11;s2;s8;s12;;;s9;s10s20;s18;s6d12;s7d13;s14d15;s11s16s19;s13s14s22;d16;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.7377,.6898,0;;6.0493,2.5294,0;4.9146,.7195,0;7.7006,3.0619,0;5.7408,3.4861,0;5.451,-.9405,0;3.962,.4062,0;7.0276,2.3222,0;5.6612,.0428,0;1.6999,.3997,0;7.3921,4.0186,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;8.065,4.7582,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;6.4106,4.2355,0;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;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;5.7144,2.1581,0;5.0185,1.2086,0;8.1892,2.9561,0;5.2516,3.5897,0;5.8217,-1.276,0;7.6952,5.0947,0;8.4015,5.1281,0;8.4349,4.4218,0;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;7.7181,.1807,0;8.0406,.8101,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL100136

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100136.sdf

Formula	C₂₂H₂₂ClN₅O
MW	407.9
InChIKey	SQZJOEJUKUFRRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
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	3.23
logP	4.0073
PSA	65.6
MR	117.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.48395
PM7_Total_Energy_ev	-4491.75767
PM7_Electronic_Energy_ev	-40110.81323
PM7_Dipole_Debye	1.41338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	389.52
PM7_COSMO_Volue_cubic_ang	489.56
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	2.9741120375195416
OPENEYE_Name	5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridyl)ethyl]-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)CCc4ccnc(c4)C)C)Cl
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccnc(c1)C
InChI	1/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4-6H2,1-3H3
InChI_3D	1S/C22H22ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4-6H2,1-3H3
AuxInfo	1/0/N:18,17,19,22,20,21,1,2,3,6,5,4,7,12,9,10,8,11,15,13,14,16,29,23,24,25,26,27,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s3d5;s4d7;s1;s5;s8;d11;s2;s8;s12;;;s9;s10s20;s18;s6d12;s7d13;s14d15;s11s16s19;s13s14s22;d16;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.7377,.6898,0;;6.0493,2.5294,0;4.9146,.7195,0;7.7006,3.0619,0;5.7408,3.4861,0;5.451,-.9405,0;3.962,.4062,0;7.0276,2.3222,0;5.6612,.0428,0;1.6999,.3997,0;7.3921,4.0186,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;3.3333,1.1944,0;8.065,4.7582,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;6.4106,4.2355,0;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;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;5.7144,2.1581,0;5.0185,1.2086,0;8.1892,2.9561,0;5.2516,3.5897,0;5.8217,-1.276,0;7.6952,5.0947,0;8.4015,5.1281,0;8.4349,4.4218,0;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;7.7181,.1807,0;8.0406,.8101,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL100136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100136.sdf