CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100833 (877)

Formula C₂₁H₂₀FN₅O

MW 377.42

InChIKey ULVUURBFDYVMPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

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 2.51

logP 3.1846

PSA 65.6

MR 107.452

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.39285

PM7_Total_Energy_ev -4540.25089

PM7_Electronic_Energy_ev -35960.71925

PM7_Dipole_Debye 3.22233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 385.1

PM7_COSMO_Volue_cubic_ang 439.48

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.084171291493776

OPENEYE_Name 2-ethyl-5-fluoro-9-methyl-13-[2-(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 c1cc(nc2c1N(C(=O)c3cc(cnc3N2CC)CCc4ccncc4)C)F

Canonical_SMILES CCn1c2ncc(cc2c(=O)n(c2c1nc(F)cc2)C)CCc1ccncc1

InChI 1/C21H20FN5O/c1-3-27-19-16(21(28)26(2)17-6-7-18(22)25-20(17)27)12-15(13-24-19)5-4-14-8-10-23-11-9-14/h6-13H,3-5H2,1-2H3

InChI_3D 1S/C21H20FN5O/c1-3-27-19-16(21(28)26(2)17-6-7-18(22)25-20(17)27)12-15(13-24-19)5-4-14-8-10-23-11-9-14/h6-13H,3-5H2,1-2H3

AuxInfo 1/0/N:17,18,21,19,20,1,2,3,4,6,7,5,8,10,11,9,12,15,13,14,16,28,22,23,24,25,26,27/E:(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;;d5;s3d4;s5d8;s1;s9;d12;s2;s9;;;s10;s11s19;s17;s6d7;s8d13;s14d15;s12s16s18;s13s14s21;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:.7377,.6898,0;;8.7237,1.9418,0;9.2562,.2906,0;4.9146,.7195,0;9.6804,2.2503,0;10.2128,.599,0;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;.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;10.4298,1.5805,0;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;.6239,1.1767,0;-.4785,.1449,0;8.3524,2.2767,0;9.1504,-.1981,0;5.0185,1.2086,0;9.784,2.7395,0;10.5827,.2626,0;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 CHEMBL100833

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100833.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100833.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100833.sdf

Formula	C₂₁H₂₀FN₅O
MW	377.42
InChIKey	ULVUURBFDYVMPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
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	2.51
logP	3.1846
PSA	65.6
MR	107.452
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.39285
PM7_Total_Energy_ev	-4540.25089
PM7_Electronic_Energy_ev	-35960.71925
PM7_Dipole_Debye	3.22233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	385.1
PM7_COSMO_Volue_cubic_ang	439.48
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.084171291493776
OPENEYE_Name	2-ethyl-5-fluoro-9-methyl-13-[2-(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	c1cc(nc2c1N(C(=O)c3cc(cnc3N2CC)CCc4ccncc4)C)F
Canonical_SMILES	CCn1c2ncc(cc2c(=O)n(c2c1nc(F)cc2)C)CCc1ccncc1
InChI	1/C21H20FN5O/c1-3-27-19-16(21(28)26(2)17-6-7-18(22)25-20(17)27)12-15(13-24-19)5-4-14-8-10-23-11-9-14/h6-13H,3-5H2,1-2H3
InChI_3D	1S/C21H20FN5O/c1-3-27-19-16(21(28)26(2)17-6-7-18(22)25-20(17)27)12-15(13-24-19)5-4-14-8-10-23-11-9-14/h6-13H,3-5H2,1-2H3
AuxInfo	1/0/N:17,18,21,19,20,1,2,3,4,6,7,5,8,10,11,9,12,15,13,14,16,28,22,23,24,25,26,27/E:(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;;d5;s3d4;s5d8;s1;s9;d12;s2;s9;;;s10;s11s19;s17;s6d7;s8d13;s14d15;s12s16s18;s13s14s21;d16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:.7377,.6898,0;;8.7237,1.9418,0;9.2562,.2906,0;4.9146,.7195,0;9.6804,2.2503,0;10.2128,.599,0;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;.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;10.4298,1.5805,0;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;.6239,1.1767,0;-.4785,.1449,0;8.3524,2.2767,0;9.1504,-.1981,0;5.0185,1.2086,0;9.784,2.7395,0;10.5827,.2626,0;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	CHEMBL100833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100833.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100833.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100833.sdf