CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101412 (1492)

Formula C₂₂H₂₂N₄O

MW 358.44

InChIKey GPYMFXQBCZGSRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.6505

PSA 52.71

MR 109.699

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.65941

PM7_Total_Energy_ev -4038.43214

PM7_Electronic_Energy_ev -33403.63869

PM7_Dipole_Debye 2.62995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 381.84

PM7_COSMO_Volue_cubic_ang 436.98

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 2.7497722596091627

OPENEYE_Name 2-ethyl-9-methyl-13-(2-phenylethyl)-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(cc1)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1ccccc1

InChI 1/C22H22N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-10,13-15H,3,11-12H2,1-2H3

InChI_3D 1S/C22H22N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-10,13-15H,3,11-12H2,1-2H3

AuxInfo 1/0/N:18,19,22,1,2,3,4,5,6,7,20,21,9,8,10,12,13,11,14,15,16,17,23,24,25,26,27/E:(5,6)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;;d8;d5s6;s8d10;s7;s11;d14;s11;;;s12;s13s20;s18;d9s16;s10d15;s14s17s19;s15s16s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:10.4298,1.5805,0;10.2225,.6022,0;9.6901,2.2535,0;;9.2659,.2937,0;8.7334,1.945,0;.7377,.6898,0;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;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;3.7665,2.0957,0;10.9057,1.7339,0;10.5939,.2673,0;9.7958,2.7421,0;-.4785,.1449,0;9.1623,-.1955,0;8.3635,2.2814,0;.6239,1.1767,0;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;

Duplicates CHEMBL101412

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101412.sdf

Formula	C₂₂H₂₂N₄O
MW	358.44
InChIKey	GPYMFXQBCZGSRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.6505
PSA	52.71
MR	109.699
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.65941
PM7_Total_Energy_ev	-4038.43214
PM7_Electronic_Energy_ev	-33403.63869
PM7_Dipole_Debye	2.62995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	381.84
PM7_COSMO_Volue_cubic_ang	436.98
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	2.7497722596091627
OPENEYE_Name	2-ethyl-9-methyl-13-(2-phenylethyl)-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(cc1)CCc2cc3c(nc2)N(c4c(cccn4)N(C3=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCc1ccccc1
InChI	1/C22H22N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-10,13-15H,3,11-12H2,1-2H3
InChI_3D	1S/C22H22N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-10,13-15H,3,11-12H2,1-2H3
AuxInfo	1/0/N:18,19,22,1,2,3,4,5,6,7,20,21,9,8,10,12,13,11,14,15,16,17,23,24,25,26,27/E:(5,6)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;;d8;d5s6;s8d10;s7;s11;d14;s11;;;s12;s13s20;s18;d9s16;s10d15;s14s17s19;s15s16s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:10.4298,1.5805,0;10.2225,.6022,0;9.6901,2.2535,0;;9.2659,.2937,0;8.7334,1.945,0;.7377,.6898,0;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;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;3.7665,2.0957,0;10.9057,1.7339,0;10.5939,.2673,0;9.7958,2.7421,0;-.4785,.1449,0;9.1623,-.1955,0;8.3635,2.2814,0;.6239,1.1767,0;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;
Duplicates	CHEMBL101412
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101412.sdf