CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100968 (1021)

Formula C₂₀H₂₀N₆O

MW 360.42

InChIKey CCLSSWNMCMQYPS-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 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 1.07

logP 2.4405

PSA 78.49

MR 105.289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.97425

PM7_Total_Energy_ev -4137.90577

PM7_Electronic_Energy_ev -33580.72204

PM7_Dipole_Debye 4.60339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 374.31

PM7_COSMO_Volue_cubic_ang 427.49

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 2.8932203631647213

OPENEYE_Name 2-ethyl-9-methyl-13-(2-pyrimidin-5-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

SMILES c1cc2c(nc1)N(c3c(cc(cn3)CCc4cncnc4)C(=O)N2C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1cncnc1

InChI 1/C20H20N6O/c1-3-26-18-16(20(27)25(2)17-5-4-8-23-19(17)26)9-14(12-24-18)6-7-15-10-21-13-22-11-15/h4-5,8-13H,3,6-7H2,1-2H3

InChI_3D 1S/C20H20N6O/c1-3-26-18-16(20(27)25(2)17-5-4-8-23-19(17)26)9-14(12-24-18)6-7-15-10-21-13-22-11-15/h4-5,8-13H,3,6-7H2,1-2H3

AuxInfo 1/0/N:16,17,20,1,2,18,19,4,3,5,6,7,8,10,11,9,12,13,14,15,21,22,23,24,25,26,27/E:(10,11)(21,22)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;d3;s3d7;d5s6;s2;s9;d12;s9;;;s10;s11s18;s16;s5d8;d6s8;d4s14;s7d13;s12s15s17;s13s14s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;.7377,.6898,0;4.9146,.7195,0;.2313,-.9837,0;8.7289,1.9459,0;9.259,.2938,0;5.451,-.9405,0;10.4245,1.5791,0;3.962,.4062,0;5.6612,.0428,0;8.5164,.9635,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;7.5647,.6566,0;2.849,-2.0154,0;9.684,2.2585,0;10.212,.5967,0;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;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;8.3576,2.2807,0;9.1533,-.1949,0;5.8217,-1.276,0;10.901,1.7305,0;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;7.7181,.1807,0;7.4112,1.1325,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL100968

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100968.sdf

Formula	C₂₀H₂₀N₆O
MW	360.42
InChIKey	CCLSSWNMCMQYPS-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	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	1.07
logP	2.4405
PSA	78.49
MR	105.289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.97425
PM7_Total_Energy_ev	-4137.90577
PM7_Electronic_Energy_ev	-33580.72204
PM7_Dipole_Debye	4.60339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	374.31
PM7_COSMO_Volue_cubic_ang	427.49
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	2.8932203631647213
OPENEYE_Name	2-ethyl-9-methyl-13-(2-pyrimidin-5-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1cc2c(nc1)N(c3c(cc(cn3)CCc4cncnc4)C(=O)N2C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1cncnc1
InChI	1/C20H20N6O/c1-3-26-18-16(20(27)25(2)17-5-4-8-23-19(17)26)9-14(12-24-18)6-7-15-10-21-13-22-11-15/h4-5,8-13H,3,6-7H2,1-2H3
InChI_3D	1S/C20H20N6O/c1-3-26-18-16(20(27)25(2)17-5-4-8-23-19(17)26)9-14(12-24-18)6-7-15-10-21-13-22-11-15/h4-5,8-13H,3,6-7H2,1-2H3
AuxInfo	1/0/N:16,17,20,1,2,18,19,4,3,5,6,7,8,10,11,9,12,13,14,15,21,22,23,24,25,26,27/E:(10,11)(21,22)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;d3;s3d7;d5s6;s2;s9;d12;s9;;;s10;s11s18;s16;s5d8;d6s8;d4s14;s7d13;s12s15s17;s13s14s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;.7377,.6898,0;4.9146,.7195,0;.2313,-.9837,0;8.7289,1.9459,0;9.259,.2938,0;5.451,-.9405,0;10.4245,1.5791,0;3.962,.4062,0;5.6612,.0428,0;8.5164,.9635,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;2.8534,-3.0154,0;1.8935,2.0931,0;6.6129,.3497,0;7.5647,.6566,0;2.849,-2.0154,0;9.684,2.2585,0;10.212,.5967,0;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;-.4785,.1449,0;.6239,1.1767,0;5.0185,1.2086,0;-.1333,-1.3258,0;8.3576,2.2807,0;9.1533,-.1949,0;5.8217,-1.276,0;10.901,1.7305,0;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;7.7181,.1807,0;7.4112,1.1325,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL100968
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100968.sdf