CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102056 (2222)

Formula C₂₁H₂₁N₅O

MW 359.43

InChIKey KTGXCGWBRPNPJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.0455

PSA 65.6

MR 107.494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.88788

PM7_Total_Energy_ev -4088.11166

PM7_Electronic_Energy_ev -34843.06003

PM7_Dipole_Debye 3.63357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 359.46

PM7_COSMO_Volue_cubic_ang 441.67

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.5860178410117434

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

SMILES c1ccnc(c1)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1ccccn1

InChI 1/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-8-6-12-23-20(18)26)13-15(14-24-19)9-10-16-7-4-5-11-22-16/h4-8,11-14H,3,9-10H2,1-2H3

InChI_3D 1S/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-8-6-12-23-20(18)26)13-15(14-24-19)9-10-16-7-4-5-11-22-16/h4-8,11-14H,3,9-10H2,1-2H3

AuxInfo 1/0/N:17,18,21,1,2,3,5,4,19,20,7,8,6,9,11,13,10,12,14,15,16,22,23,24,25,26,27/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;;d6;s6d9;s4;d5;s10;d12;s10;;;s11;s13s19;s17;d7s13;d8s15;s9d14;s12s16s18;s14s15s21;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:9.6765,2.2538,0;10.422,1.5874,0;;.7377,.6898,0;8.7247,1.9469,0;4.9146,.7195,0;10.2138,.604,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.5164,.9635,0;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;9.2599,.2871,0;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;9.7801,2.743,0;10.8972,1.7429,0;-.4785,.1449,0;.6239,1.1767,0;8.3534,2.2817,0;5.0185,1.2086,0;10.5866,.2708,0;-.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;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 CHEMBL102056

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102056.sdf

Formula	C₂₁H₂₁N₅O
MW	359.43
InChIKey	KTGXCGWBRPNPJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.0455
PSA	65.6
MR	107.494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.88788
PM7_Total_Energy_ev	-4088.11166
PM7_Electronic_Energy_ev	-34843.06003
PM7_Dipole_Debye	3.63357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	359.46
PM7_COSMO_Volue_cubic_ang	441.67
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.5860178410117434
OPENEYE_Name	2-ethyl-9-methyl-13-[2-(2-pyridyl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1ccnc(c1)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1ccccn1
InChI	1/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-8-6-12-23-20(18)26)13-15(14-24-19)9-10-16-7-4-5-11-22-16/h4-8,11-14H,3,9-10H2,1-2H3
InChI_3D	1S/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-8-6-12-23-20(18)26)13-15(14-24-19)9-10-16-7-4-5-11-22-16/h4-8,11-14H,3,9-10H2,1-2H3
AuxInfo	1/0/N:17,18,21,1,2,3,5,4,19,20,7,8,6,9,11,13,10,12,14,15,16,22,23,24,25,26,27/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;;d6;s6d9;s4;d5;s10;d12;s10;;;s11;s13s19;s17;d7s13;d8s15;s9d14;s12s16s18;s14s15s21;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:9.6765,2.2538,0;10.422,1.5874,0;;.7377,.6898,0;8.7247,1.9469,0;4.9146,.7195,0;10.2138,.604,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;5.6612,.0428,0;1.6999,.3997,0;8.5164,.9635,0;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;9.2599,.2871,0;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;9.7801,2.743,0;10.8972,1.7429,0;-.4785,.1449,0;.6239,1.1767,0;8.3534,2.2817,0;5.0185,1.2086,0;10.5866,.2708,0;-.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;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	CHEMBL102056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102056.sdf