CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102113 (2279)

Formula C₂₁H₂₁ClN₆O

MW 408.89

InChIKey CCJJPOCNADHZMF-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.8623

PSA 91.62

MR 116.908

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.31554

PM7_Total_Energy_ev -4541.56164

PM7_Electronic_Energy_ev -40023.85975

PM7_Dipole_Debye 1.21592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 386.68

PM7_COSMO_Volue_cubic_ang 483.34

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 3.004694835680751

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

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

InChI 1/C21H21ClN6O/c1-3-28-19-15(21(29)27(2)16-6-7-17(22)26-20(16)28)10-14(12-25-19)5-4-13-8-9-24-18(23)11-13/h6-12H,3-5H2,1-2H3,(H2,23,24)/f/h23H2

InChI_3D 1S/C21H21ClN6O/c1-3-28-19-15(21(29)27(2)16-6-7-17(22)26-20(16)28)10-14(12-25-19)5-4-13-8-9-24-18(23)11-13/h6-12H,3-5H2,1-2H3,(H2,23,24)

AuxInfo 1/1/N:17,18,21,19,20,1,2,3,6,4,5,7,9,10,8,11,15,14,12,13,16,29,27,23,22,24,25,26,28/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s3d5;s4d7;s1;s8;d11;s5;s2;s8;;;s9;s10s19;s17;s7d12;s6d14;s13d15;s11s16s18;s12s13s21;s14;d16;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;/rC:.7377,.6898,0;;9.2562,.2906,0;4.9146,.7195,0;8.7237,1.9418,0;10.2128,.599,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;9.6804,2.2503,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;10.4298,1.5805,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;9.8876,3.2286,0;3.7665,2.0957,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;9.1504,-.1981,0;5.0185,1.2086,0;8.3524,2.2767,0;10.5827,.2626,0;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;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;10.363,3.3835,0;9.5158,3.5629,0;

Duplicates CHEMBL102113

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102113.sdf

Formula	C₂₁H₂₁ClN₆O
MW	408.89
InChIKey	CCJJPOCNADHZMF-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.8623
PSA	91.62
MR	116.908
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.31554
PM7_Total_Energy_ev	-4541.56164
PM7_Electronic_Energy_ev	-40023.85975
PM7_Dipole_Debye	1.21592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	386.68
PM7_COSMO_Volue_cubic_ang	483.34
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	3.004694835680751
OPENEYE_Name	13-[2-(2-amino-4-pyridyl)ethyl]-5-chloro-2-ethyl-9-methyl-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)N)C)Cl
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(Cl)cc2)C)CCc1ccnc(c1)N
InChI	1/C21H21ClN6O/c1-3-28-19-15(21(29)27(2)16-6-7-17(22)26-20(16)28)10-14(12-25-19)5-4-13-8-9-24-18(23)11-13/h6-12H,3-5H2,1-2H3,(H2,23,24)/f/h23H2
InChI_3D	1S/C21H21ClN6O/c1-3-28-19-15(21(29)27(2)16-6-7-17(22)26-20(16)28)10-14(12-25-19)5-4-13-8-9-24-18(23)11-13/h6-12H,3-5H2,1-2H3,(H2,23,24)
AuxInfo	1/1/N:17,18,21,19,20,1,2,3,6,4,5,7,9,10,8,11,15,14,12,13,16,29,27,23,22,24,25,26,28/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;d4;s3d5;s4d7;s1;s8;d11;s5;s2;s8;;;s9;s10s19;s17;s7d12;s6d14;s13d15;s11s16s18;s12s13s21;s14;d16;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;/rC:.7377,.6898,0;;9.2562,.2906,0;4.9146,.7195,0;8.7237,1.9418,0;10.2128,.599,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;9.6804,2.2503,0;.2313,-.9837,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;4.4941,-1.2472,0;10.4298,1.5805,0;1.2003,-1.2778,0;2.3292,1.193,0;2.8446,-1.0154,0;9.8876,3.2286,0;3.7665,2.0957,0;-.498,-1.6679,0;.6239,1.1767,0;-.4785,.1449,0;9.1504,-.1981,0;5.0185,1.2086,0;8.3524,2.2767,0;10.5827,.2626,0;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;7.7181,.1807,0;7.4112,1.1325,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;10.363,3.3835,0;9.5158,3.5629,0;
Duplicates	CHEMBL102113
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102113.sdf