CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103953 (4076)

Formula C₂₂H₂₃N₅O

MW 373.46

InChIKey FLSSHCYZWNMCNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

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 2.24

logP 3.3539

PSA 65.6

MR 112.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.05576

PM7_Total_Energy_ev -4238.29867

PM7_Electronic_Energy_ev -37813.13252

PM7_Dipole_Debye 1.23241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 369.95

PM7_COSMO_Volue_cubic_ang 465.81

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 2.717717514854043

OPENEYE_Name 2-ethyl-9-methyl-13-[2-(2-methyl-4-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 c1cc2c(nc1)N(c3c(cc(cn3)CCc4ccnc(c4)C)C(=O)N2C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1ccnc(c1)C

InChI 1/C22H23N5O/c1-4-27-20-18(22(28)26(3)19-6-5-10-24-21(19)27)13-17(14-25-20)8-7-16-9-11-23-15(2)12-16/h5-6,9-14H,4,7-8H2,1-3H3

InChI_3D 1S/C22H23N5O/c1-4-27-20-18(22(28)26(3)19-6-5-10-24-21(19)27)13-17(14-25-20)8-7-16-9-11-23-15(2)12-16/h5-6,9-14H,4,7-8H2,1-3H3

AuxInfo 1/0/N:18,17,19,22,1,2,20,21,3,6,7,5,4,8,13,10,11,9,12,14,15,16,23,24,25,26,27,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;;d4;s3d5;s4d8;s2;s5;s9;d12;s9;s13;;;s10;s11s20;s18;s7d13;d6s15;s8d14;s12s16s19;s14s15s22;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;.7377,.6898,0;6.0493,2.5294,0;4.9146,.7195,0;7.7006,3.0619,0;.2313,-.9837,0;5.7408,3.4861,0;5.451,-.9405,0;3.962,.4062,0;7.0276,2.3222,0;5.6612,.0428,0;1.6999,.3997,0;7.3921,4.0186,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;8.065,4.7582,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;6.4106,4.2355,0;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;5.7144,2.1581,0;5.0185,1.2086,0;8.1892,2.9561,0;-.1333,-1.3258,0;5.2516,3.5897,0;5.8217,-1.276,0;7.6952,5.0947,0;8.4015,5.1281,0;8.4349,4.4218,0;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;8.0406,.8101,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;

Duplicates CHEMBL103953

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103953.sdf

Formula	C₂₂H₂₃N₅O
MW	373.46
InChIKey	FLSSHCYZWNMCNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
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	2.24
logP	3.3539
PSA	65.6
MR	112.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.05576
PM7_Total_Energy_ev	-4238.29867
PM7_Electronic_Energy_ev	-37813.13252
PM7_Dipole_Debye	1.23241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	369.95
PM7_COSMO_Volue_cubic_ang	465.81
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	2.717717514854043
OPENEYE_Name	2-ethyl-9-methyl-13-[2-(2-methyl-4-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	c1cc2c(nc1)N(c3c(cc(cn3)CCc4ccnc(c4)C)C(=O)N2C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1ccnc(c1)C
InChI	1/C22H23N5O/c1-4-27-20-18(22(28)26(3)19-6-5-10-24-21(19)27)13-17(14-25-20)8-7-16-9-11-23-15(2)12-16/h5-6,9-14H,4,7-8H2,1-3H3
InChI_3D	1S/C22H23N5O/c1-4-27-20-18(22(28)26(3)19-6-5-10-24-21(19)27)13-17(14-25-20)8-7-16-9-11-23-15(2)12-16/h5-6,9-14H,4,7-8H2,1-3H3
AuxInfo	1/0/N:18,17,19,22,1,2,20,21,3,6,7,5,4,8,13,10,11,9,12,14,15,16,23,24,25,26,27,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;;d4;s3d5;s4d8;s2;s5;s9;d12;s9;s13;;;s10;s11s20;s18;s7d13;d6s15;s8d14;s12s16s19;s14s15s22;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;.7377,.6898,0;6.0493,2.5294,0;4.9146,.7195,0;7.7006,3.0619,0;.2313,-.9837,0;5.7408,3.4861,0;5.451,-.9405,0;3.962,.4062,0;7.0276,2.3222,0;5.6612,.0428,0;1.6999,.3997,0;7.3921,4.0186,0;3.7517,-.5772,0;1.9312,-.584,0;3.3333,1.1944,0;8.065,4.7582,0;2.8534,-3.0154,0;1.8935,2.0931,0;7.5647,.6566,0;6.6129,.3497,0;2.849,-2.0154,0;6.4106,4.2355,0;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;5.7144,2.1581,0;5.0185,1.2086,0;8.1892,2.9561,0;-.1333,-1.3258,0;5.2516,3.5897,0;5.8217,-1.276,0;7.6952,5.0947,0;8.4015,5.1281,0;8.4349,4.4218,0;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;8.0406,.8101,0;6.4595,.8256,0;6.7664,-.1262,0;2.349,-2.0176,0;3.349,-2.0132,0;
Duplicates	CHEMBL103953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103953.sdf