CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100568 (589)

Formula C₂₁H₂₀N₄O₂

MW 360.41

InChIKey MSSQVKILWUWHOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.5409

PSA 61.94

MR 107.367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.2366

PM7_Total_Energy_ev -4183.3701

PM7_Electronic_Energy_ev -33971.65005

PM7_Dipole_Debye 2.52862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 372.63

PM7_COSMO_Volue_cubic_ang 423.81

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.7956094034904924

OPENEYE_Name 2-ethyl-13-(3-methoxyphenyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

SMILES c1cc(cc(c1)OC)c2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC

Canonical_SMILES COc1cccc(c1)c1cnc2c(c1)c(=O)n(C)c1c(n2CC)nccc1

InChI 1/C21H20N4O2/c1-4-25-19-17(21(26)24(2)18-9-6-10-22-20(18)25)12-15(13-23-19)14-7-5-8-16(11-14)27-3/h5-13H,4H2,1-3H3

InChI_3D 1S/C21H20N4O2/c1-4-25-19-17(21(26)24(2)18-9-6-10-22-20(18)25)12-15(13-23-19)14-7-5-8-16(11-14)27-3/h5-13H,4H2,1-3H3

AuxInfo 1/0/N:18,19,20,21,1,2,3,5,4,8,7,6,9,10,11,14,12,13,15,16,17,22,23,24,25,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;;s3d7;d6s9s10;s6;s4;d5s7;d12;d13;s12;;;;s18;d8s16;d9s15;s13s17s19;s15s16s21;d17;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:7.7749,1.6382,0;;6.8245,1.3271,0;.7377,.6898,0;8.5214,.965,0;4.9146,.7195,0;7.3594,-.3235,0;.2313,-.9837,0;5.451,-.9405,0;6.6129,.3497,0;5.6612,.0428,0;3.962,.4062,0;1.6999,.3997,0;8.3174,-.0193,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;8.8514,-1.667,0;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;9.0601,-.689,0;7.8785,2.1273,0;-.4785,.1449,0;6.4531,1.662,0;.6239,1.1767,0;8.9966,1.1205,0;5.0185,1.2086,0;7.2537,-.8122,0;-.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;8.3624,-1.5626,0;9.3404,-1.7713,0;8.7471,-2.1559,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL100568

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100568.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100568.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100568.sdf

Formula	C₂₁H₂₀N₄O₂
MW	360.41
InChIKey	MSSQVKILWUWHOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.5409
PSA	61.94
MR	107.367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.2366
PM7_Total_Energy_ev	-4183.3701
PM7_Electronic_Energy_ev	-33971.65005
PM7_Dipole_Debye	2.52862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	372.63
PM7_COSMO_Volue_cubic_ang	423.81
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.7956094034904924
OPENEYE_Name	2-ethyl-13-(3-methoxyphenyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILES	c1cc(cc(c1)OC)c2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC
Canonical_SMILES	COc1cccc(c1)c1cnc2c(c1)c(=O)n(C)c1c(n2CC)nccc1
InChI	1/C21H20N4O2/c1-4-25-19-17(21(26)24(2)18-9-6-10-22-20(18)25)12-15(13-23-19)14-7-5-8-16(11-14)27-3/h5-13H,4H2,1-3H3
InChI_3D	1S/C21H20N4O2/c1-4-25-19-17(21(26)24(2)18-9-6-10-22-20(18)25)12-15(13-23-19)14-7-5-8-16(11-14)27-3/h5-13H,4H2,1-3H3
AuxInfo	1/0/N:18,19,20,21,1,2,3,5,4,8,7,6,9,10,11,14,12,13,15,16,17,22,23,24,25,26,27/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;;s3d7;d6s9s10;s6;s4;d5s7;d12;d13;s12;;;;s18;d8s16;d9s15;s13s17s19;s15s16s21;d17;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:7.7749,1.6382,0;;6.8245,1.3271,0;.7377,.6898,0;8.5214,.965,0;4.9146,.7195,0;7.3594,-.3235,0;.2313,-.9837,0;5.451,-.9405,0;6.6129,.3497,0;5.6612,.0428,0;3.962,.4062,0;1.6999,.3997,0;8.3174,-.0193,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;8.8514,-1.667,0;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;9.0601,-.689,0;7.8785,2.1273,0;-.4785,.1449,0;6.4531,1.662,0;.6239,1.1767,0;8.9966,1.1205,0;5.0185,1.2086,0;7.2537,-.8122,0;-.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;8.3624,-1.5626,0;9.3404,-1.7713,0;8.7471,-2.1559,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL100568
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100568.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100568.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100568.sdf