CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101501 (1589)

Formula C₁₈H₂₀N₄O₃

MW 340.38

InChIKey SDDYKNWIADDTLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.9709

PSA 79.01

MR 96.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.86992

PM7_Total_Energy_ev -4111.11766

PM7_Electronic_Energy_ev -31766.05745

PM7_Dipole_Debye 2.06093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 356.86

PM7_COSMO_Volue_cubic_ang 399.16

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.8261970207253886

OPENEYE_Name methyl 3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl)propanoate

SMILES c1cc2c(nc1)N(c3c(cc(cn3)CCC(=O)OC)C(=O)N2C)CC

Canonical_SMILES COC(=O)CCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nccc1

InChI 1/C18H20N4O3/c1-4-22-16-13(10-12(11-20-16)7-8-15(23)25-3)18(24)21(2)14-6-5-9-19-17(14)22/h5-6,9-11H,4,7-8H2,1-3H3

InChI_3D 1S/C18H20N4O3/c1-4-22-16-13(10-12(11-20-16)7-8-15(23)25-3)18(24)21(2)14-6-5-9-19-17(14)22/h5-6,9-11H,4,7-8H2,1-3H3

AuxInfo 1/0/N:13,14,15,18,1,2,16,17,4,3,5,7,6,8,12,9,10,11,19,20,21,22,24,23,25/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3d5;s2;s6;d8;s6;;;;;s7;s12s16;s13;d4s10;s5d9;s8s11s14;s9s10s18;d11;d12;s12s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;.7377,.6898,0;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;8.5164,.9635,0;2.8534,-3.0154,0;1.8935,2.0931,0;10.2098,.5996,0;6.6129,.3497,0;7.5647,.6566,0;2.849,-2.0154,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;8.7265,1.9412,0;9.2581,.2927,0;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;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;10.3633,.1238,0;10.0564,1.0755,0;10.6857,.7531,0;6.7664,-.1262,0;6.4595,.8256,0;7.4112,1.1325,0;7.7181,.1807,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL101501

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101501.sdf

Formula	C₁₈H₂₀N₄O₃
MW	340.38
InChIKey	SDDYKNWIADDTLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.9709
PSA	79.01
MR	96.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.86992
PM7_Total_Energy_ev	-4111.11766
PM7_Electronic_Energy_ev	-31766.05745
PM7_Dipole_Debye	2.06093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	356.86
PM7_COSMO_Volue_cubic_ang	399.16
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.8261970207253886
OPENEYE_Name	methyl 3-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl)propanoate
SMILES	c1cc2c(nc1)N(c3c(cc(cn3)CCC(=O)OC)C(=O)N2C)CC
Canonical_SMILES	COC(=O)CCc1cnc2c(c1)c(=O)n(C)c1c(n2CC)nccc1
InChI	1/C18H20N4O3/c1-4-22-16-13(10-12(11-20-16)7-8-15(23)25-3)18(24)21(2)14-6-5-9-19-17(14)22/h5-6,9-11H,4,7-8H2,1-3H3
InChI_3D	1S/C18H20N4O3/c1-4-22-16-13(10-12(11-20-16)7-8-15(23)25-3)18(24)21(2)14-6-5-9-19-17(14)22/h5-6,9-11H,4,7-8H2,1-3H3
AuxInfo	1/0/N:13,14,15,18,1,2,16,17,4,3,5,7,6,8,12,9,10,11,19,20,21,22,24,23,25/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s3d5;s2;s6;d8;s6;;;;;s7;s12s16;s13;d4s10;s5d9;s8s11s14;s9s10s18;d11;d12;s12s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;.7377,.6898,0;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;8.5164,.9635,0;2.8534,-3.0154,0;1.8935,2.0931,0;10.2098,.5996,0;6.6129,.3497,0;7.5647,.6566,0;2.849,-2.0154,0;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;3.7665,2.0957,0;8.7265,1.9412,0;9.2581,.2927,0;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;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;10.3633,.1238,0;10.0564,1.0755,0;10.6857,.7531,0;6.7664,-.1262,0;6.4595,.8256,0;7.4112,1.1325,0;7.7181,.1807,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL101501
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101501.sdf