CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101998 (2151)

Formula C₂₂H₂₀N₆O

MW 384.44

InChIKey VDSWAYVUYIUVIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

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 1.71

logP 2.91718

PSA 89.39

MR 112.209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.58511

PM7_Total_Energy_ev -4382.95713

PM7_Electronic_Energy_ev -36266.19375

PM7_Dipole_Debye 3.57618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 403.85

PM7_COSMO_Volue_cubic_ang 459.44

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.4997035986112968

OPENEYE_Name 2-ethyl-9-methyl-10-oxo-13-[2-(4-pyridyl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonitrile

SMILES C(#N)c1ccc2c(n1)N(c3c(cc(cn3)CCc4ccncc4)C(=O)N2C)CC

Canonical_SMILES N#Cc1ccc2c(n1)n(CC)c1ncc(cc1c(=O)n2C)CCc1ccncc1

InChI 1/C22H20N6O/c1-3-28-20-18(12-16(14-25-20)5-4-15-8-10-24-11-9-15)22(29)27(2)19-7-6-17(13-23)26-21(19)28/h6-12,14H,3-5H2,1-2H3

InChI_3D 1S/C22H20N6O/c1-3-28-20-18(12-16(14-25-20)5-4-15-8-10-24-11-9-15)22(29)27(2)19-7-6-17(13-23)26-21(19)28/h6-12,14H,3-5H2,1-2H3

AuxInfo 1/0/N:18,19,22,20,21,2,3,4,5,7,8,6,1,9,12,13,10,11,14,15,16,17,23,24,25,26,27,28,29/E:(8,9)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s5;;s1s2;d6;s4d5;s6d9;s3;s11;d14;s11;;;s12;s13s20;s18;t1;s7d8;s9d15;d10s16;s14s17s19;s15s16s22;d17;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.498,-1.6679,0;;.7377,.6898,0;8.7237,1.9418,0;9.2562,.2906,0;4.9146,.7195,0;9.6804,2.2503,0;10.2128,.599,0;5.451,-.9405,0;.2313,-.9837,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;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;-1.2273,-2.3521,0;10.4298,1.5805,0;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;-.4785,.1449,0;.6239,1.1767,0;8.3524,2.2767,0;9.1504,-.1981,0;5.0185,1.2086,0;9.784,2.7395,0;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;

Duplicates CHEMBL101998

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101998.sdf

Formula	C₂₂H₂₀N₆O
MW	384.44
InChIKey	VDSWAYVUYIUVIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
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	1.71
logP	2.91718
PSA	89.39
MR	112.209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.58511
PM7_Total_Energy_ev	-4382.95713
PM7_Electronic_Energy_ev	-36266.19375
PM7_Dipole_Debye	3.57618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	403.85
PM7_COSMO_Volue_cubic_ang	459.44
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.4997035986112968
OPENEYE_Name	2-ethyl-9-methyl-10-oxo-13-[2-(4-pyridyl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonitrile
SMILES	C(#N)c1ccc2c(n1)N(c3c(cc(cn3)CCc4ccncc4)C(=O)N2C)CC
Canonical_SMILES	N#Cc1ccc2c(n1)n(CC)c1ncc(cc1c(=O)n2C)CCc1ccncc1
InChI	1/C22H20N6O/c1-3-28-20-18(12-16(14-25-20)5-4-15-8-10-24-11-9-15)22(29)27(2)19-7-6-17(13-23)26-21(19)28/h6-12,14H,3-5H2,1-2H3
InChI_3D	1S/C22H20N6O/c1-3-28-20-18(12-16(14-25-20)5-4-15-8-10-24-11-9-15)22(29)27(2)19-7-6-17(13-23)26-21(19)28/h6-12,14H,3-5H2,1-2H3
AuxInfo	1/0/N:18,19,22,20,21,2,3,4,5,7,8,6,1,9,12,13,10,11,14,15,16,17,23,24,25,26,27,28,29/E:(8,9)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s5;;s1s2;d6;s4d5;s6d9;s3;s11;d14;s11;;;s12;s13s20;s18;t1;s7d8;s9d15;d10s16;s14s17s19;s15s16s22;d17;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.498,-1.6679,0;;.7377,.6898,0;8.7237,1.9418,0;9.2562,.2906,0;4.9146,.7195,0;9.6804,2.2503,0;10.2128,.599,0;5.451,-.9405,0;.2313,-.9837,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;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;-1.2273,-2.3521,0;10.4298,1.5805,0;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;-.4785,.1449,0;.6239,1.1767,0;8.3524,2.2767,0;9.1504,-.1981,0;5.0185,1.2086,0;9.784,2.7395,0;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;
Duplicates	CHEMBL101998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101998.sdf