CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103593 (3701)

Formula C₂₂H₂₃N₅O

MW 373.46

InChIKey GEJXMFWZAITGKE-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 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.8139

PSA 78.73

MR 114.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.49559

PM7_Total_Energy_ev -4238.21506

PM7_Electronic_Energy_ev -37445.87242

PM7_Dipole_Debye 2.58842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.259

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 373.09

PM7_COSMO_Volue_cubic_ang 459.78

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.259

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 2.5626664925568035

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

SMILES c1ccc(c(c1)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC)N

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1ccccc1N

InChI 1/C22H23N5O/c1-3-27-20-17(22(28)26(2)19-9-6-12-24-21(19)27)13-15(14-25-20)10-11-16-7-4-5-8-18(16)23/h4-9,12-14H,3,10-11,23H2,1-2H3

InChI_3D 1S/C22H23N5O/c1-3-27-20-17(22(28)26(2)19-9-6-12-24-21(19)27)13-15(14-25-20)10-11-16-7-4-5-8-18(16)23/h4-9,12-14H,3,10-11,23H2,1-2H3

AuxInfo 1/0/N:18,19,22,1,2,3,4,6,5,21,20,8,7,9,12,11,10,14,13,15,16,17,27,23,24,25,26,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;;d7;d4;s7d9;s5;d6s11;s10;d13;s10;;;s11;s12s20;s18;d8s16;s9d15;s13s17s19;s15s16s22;s14;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;/rC:9.6765,2.2538,0;10.422,1.5874,0;;8.7247,1.9469,0;.7377,.6898,0;10.2138,.604,0;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;9.2599,.2871,0;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;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;9.0527,-.6912,0;3.7665,2.0957,0;9.7801,2.743,0;10.8972,1.7429,0;-.4785,.1449,0;8.3534,2.2817,0;.6239,1.1767,0;10.5866,.2708,0;5.0185,1.2086,0;-.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;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;9.4245,-1.0255,0;8.5773,-.8461,0;

Duplicates CHEMBL103593

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103593.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103593.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103593.sdf

Formula	C₂₂H₂₃N₅O
MW	373.46
InChIKey	GEJXMFWZAITGKE-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	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.8139
PSA	78.73
MR	114.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.49559
PM7_Total_Energy_ev	-4238.21506
PM7_Electronic_Energy_ev	-37445.87242
PM7_Dipole_Debye	2.58842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.259
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	373.09
PM7_COSMO_Volue_cubic_ang	459.78
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.259
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	2.5626664925568035
OPENEYE_Name	13-[2-(2-aminophenyl)ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
SMILES	c1ccc(c(c1)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC)N
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1ccccc1N
InChI	1/C22H23N5O/c1-3-27-20-17(22(28)26(2)19-9-6-12-24-21(19)27)13-15(14-25-20)10-11-16-7-4-5-8-18(16)23/h4-9,12-14H,3,10-11,23H2,1-2H3
InChI_3D	1S/C22H23N5O/c1-3-27-20-17(22(28)26(2)19-9-6-12-24-21(19)27)13-15(14-25-20)10-11-16-7-4-5-8-18(16)23/h4-9,12-14H,3,10-11,23H2,1-2H3
AuxInfo	1/0/N:18,19,22,1,2,3,4,6,5,21,20,8,7,9,12,11,10,14,13,15,16,17,27,23,24,25,26,28/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;;d7;d4;s7d9;s5;d6s11;s10;d13;s10;;;s11;s12s20;s18;d8s16;s9d15;s13s17s19;s15s16s22;s14;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;/rC:9.6765,2.2538,0;10.422,1.5874,0;;8.7247,1.9469,0;.7377,.6898,0;10.2138,.604,0;4.9146,.7195,0;.2313,-.9837,0;5.451,-.9405,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;9.2599,.2871,0;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;1.2003,-1.2778,0;4.4941,-1.2472,0;2.3292,1.193,0;2.8446,-1.0154,0;9.0527,-.6912,0;3.7665,2.0957,0;9.7801,2.743,0;10.8972,1.7429,0;-.4785,.1449,0;8.3534,2.2817,0;.6239,1.1767,0;10.5866,.2708,0;5.0185,1.2086,0;-.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;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;9.4245,-1.0255,0;8.5773,-.8461,0;
Duplicates	CHEMBL103593
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103593.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103593.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103593.sdf