CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101845 (1985)

Formula C₂₆H₂₃FN₄O

MW 426.49

InChIKey FESKECLMGVLGFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

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 4.75

logP 4.9428

PSA 52.71

MR 127.163

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.65189

PM7_Total_Energy_ev -5008.53778

PM7_Electronic_Energy_ev -46445.89387

PM7_Dipole_Debye 2.87099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 389.94

PM7_COSMO_Volue_cubic_ang 518.87

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 2.8457300542215336

OPENEYE_Name 2-ethyl-5-fluoro-9-methyl-13-[2-(2-naphthyl)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 c1ccc2cc(ccc2c1)CCc3cc4c(nc3)N(c5c(ccc(n5)F)N(C4=O)C)CC

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(F)cc2)C)CCc1ccc2c(c1)cccc2

InChI 1/C26H23FN4O/c1-3-31-24-21(26(32)30(2)22-12-13-23(27)29-25(22)31)15-18(16-28-24)9-8-17-10-11-19-6-4-5-7-20(19)14-17/h4-7,10-16H,3,8-9H2,1-2H3

InChI_3D 1S/C26H23FN4O/c1-3-31-24-21(26(32)30(2)22-12-13-23(27)29-25(22)31)15-18(16-28-24)9-8-17-10-11-19-6-4-5-7-20(19)14-17/h4-7,10-16H,3,8-9H2,1-2H3

AuxInfo 1/0/N:22,23,26,1,2,3,4,24,25,6,5,7,8,9,10,11,15,16,12,13,14,17,20,18,19,21,32,27,28,29,30,31/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;;d3s5;d4s9s12;d10;s6d9;s10d11;s7;s14;d17;s8;s14;;;s15;s16s24;s22;s11d18;s19d20;s17s21s23;s18s19s26;d21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:12.1242,1.2182,0;11.9127,.235,0;11.3804,1.8874,0;10.9574,-.0789,0;9.6836,2.2537,0;8.7267,1.947,0;.7377,.6898,0;;9.2631,.2868,0;4.9146,.7195,0;5.451,-.9405,0;10.426,1.5836,0;10.2157,.6001,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;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;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;-.498,-1.6679,0;12.5999,1.3722,0;12.2844,-.0994,0;11.4858,2.3762,0;10.8522,-.5677,0;9.7889,2.7425,0;8.356,2.2825,0;.6239,1.1767,0;-.4785,.1449,0;9.1592,-.2023,0;5.0185,1.2086,0;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 CHEMBL101845

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101845.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101845.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101845.sdf

Formula	C₂₆H₂₃FN₄O
MW	426.49
InChIKey	FESKECLMGVLGFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
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	4.75
logP	4.9428
PSA	52.71
MR	127.163
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.65189
PM7_Total_Energy_ev	-5008.53778
PM7_Electronic_Energy_ev	-46445.89387
PM7_Dipole_Debye	2.87099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	389.94
PM7_COSMO_Volue_cubic_ang	518.87
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	2.8457300542215336
OPENEYE_Name	2-ethyl-5-fluoro-9-methyl-13-[2-(2-naphthyl)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	c1ccc2cc(ccc2c1)CCc3cc4c(nc3)N(c5c(ccc(n5)F)N(C4=O)C)CC
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(F)cc2)C)CCc1ccc2c(c1)cccc2
InChI	1/C26H23FN4O/c1-3-31-24-21(26(32)30(2)22-12-13-23(27)29-25(22)31)15-18(16-28-24)9-8-17-10-11-19-6-4-5-7-20(19)14-17/h4-7,10-16H,3,8-9H2,1-2H3
InChI_3D	1S/C26H23FN4O/c1-3-31-24-21(26(32)30(2)22-12-13-23(27)29-25(22)31)15-18(16-28-24)9-8-17-10-11-19-6-4-5-7-20(19)14-17/h4-7,10-16H,3,8-9H2,1-2H3
AuxInfo	1/0/N:22,23,26,1,2,3,4,24,25,6,5,7,8,9,10,11,15,16,12,13,14,17,20,18,19,21,32,27,28,29,30,31/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;;d3s5;d4s9s12;d10;s6d9;s10d11;s7;s14;d17;s8;s14;;;s15;s16s24;s22;s11d18;s19d20;s17s21s23;s18s19s26;d21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:12.1242,1.2182,0;11.9127,.235,0;11.3804,1.8874,0;10.9574,-.0789,0;9.6836,2.2537,0;8.7267,1.947,0;.7377,.6898,0;;9.2631,.2868,0;4.9146,.7195,0;5.451,-.9405,0;10.426,1.5836,0;10.2157,.6001,0;3.962,.4062,0;8.5164,.9635,0;5.6612,.0428,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.2313,-.9837,0;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;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;-.498,-1.6679,0;12.5999,1.3722,0;12.2844,-.0994,0;11.4858,2.3762,0;10.8522,-.5677,0;9.7889,2.7425,0;8.356,2.2825,0;.6239,1.1767,0;-.4785,.1449,0;9.1592,-.2023,0;5.0185,1.2086,0;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	CHEMBL101845
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101845.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101845.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101845.sdf