CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187635 (2529557)

Formula C₂₀H₁₅FN₆

MW 358.38

InChIKey NIJSHLJWHLHONN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 4.07238

PSA 79.42

MR 99.9327

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.5012

PM7_Total_Energy_ev -4239.16392

PM7_Electronic_Energy_ev -32668.11431

PM7_Dipole_Debye 2.40343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 369.31

PM7_COSMO_Volue_cubic_ang 419.91

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.172620728929385

OPENEYE_Name 2-[[(1~{S})-1-[6-fluoro-1-(3-pyridyl)indazol-3-yl]ethyl]amino]pyridine-3-carbonitrile

SMILES C(#N)c1cccnc1NC(c2c3ccc(cc3n(n2)c4cccnc4)F)C

Canonical_SMILES N#Cc1cccnc1N[C@H](c1nn(c2c1ccc(c2)F)c1cccnc1)C

InChI 1/C20H15FN6/c1-13(25-20-14(11-22)4-2-9-24-20)19-17-7-6-15(21)10-18(17)27(26-19)16-5-3-8-23-12-16/h2-10,12-13H,1H3,(H,24,25)/f/h25H

InChI_3D 1S/C20H15FN6/c1-13(25-20-14(11-22)4-2-9-24-20)19-17-7-6-15(21)10-18(17)27(26-19)16-5-3-8-23-12-16/h2-10,12-13H,1H3,(H,24,25)/t13-/m0/s1

AuxInfo 1/1/N:19,2,3,4,6,7,5,9,10,8,1,11,20,12,16,15,13,14,17,18,27,21,22,23,26,24,25/F:m/rA:42cCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHH/rB:;;d2;;d3;d5;;s3;s2;;s1s4;s5;s8d13;s6d11;s7d8;s13;d12;;s17s19;t1;d9s11;d10s18;d17;s14s15s24;s18s20;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s26;/rC:3.9274,-4.1217,0;6.2493,-2.8484,0;2.6397,3.9644,0;5.5758,-3.5876,0;.868,-.4979,0;2.3348,3.012,0;;.868,1.5137,0;3.6227,4.1748,0;5.9416,-1.8915,0;3.9858,2.4782,0;4.5976,-3.3796,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6938,-.3126,0;4.2899,-2.4227,0;2.0517,-1.5726,0;3.0028,-1.2637,0;3.2571,-4.8638,0;4.3007,3.4328,0;4.9603,-1.6738,0;3.2858,.5022,0;2.6938,1.3168,0;3.3117,-2.2147,0;-.8675,1.5033,0;6.7379,-2.9546,0;2.3041,4.335,0;5.7289,-4.0636,0;.8677,-.9979,0;1.8459,2.9074,0;-.4327,-.2506,0;.868,2.0137,0;3.7751,4.651,0;6.2783,-1.5219,0;4.3198,2.1061,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;3.4783,-1.1092,0;2.9772,-2.5863,0;

Duplicates CHEMBL5187635

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187635.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187635.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187635.sdf

Formula	C₂₀H₁₅FN₆
MW	358.38
InChIKey	NIJSHLJWHLHONN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	4.07238
PSA	79.42
MR	99.9327
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.5012
PM7_Total_Energy_ev	-4239.16392
PM7_Electronic_Energy_ev	-32668.11431
PM7_Dipole_Debye	2.40343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	369.31
PM7_COSMO_Volue_cubic_ang	419.91
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.172620728929385
OPENEYE_Name	2-[[(1~{S})-1-[6-fluoro-1-(3-pyridyl)indazol-3-yl]ethyl]amino]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1NC(c2c3ccc(cc3n(n2)c4cccnc4)F)C
Canonical_SMILES	N#Cc1cccnc1N[C@H](c1nn(c2c1ccc(c2)F)c1cccnc1)C
InChI	1/C20H15FN6/c1-13(25-20-14(11-22)4-2-9-24-20)19-17-7-6-15(21)10-18(17)27(26-19)16-5-3-8-23-12-16/h2-10,12-13H,1H3,(H,24,25)/f/h25H
InChI_3D	1S/C20H15FN6/c1-13(25-20-14(11-22)4-2-9-24-20)19-17-7-6-15(21)10-18(17)27(26-19)16-5-3-8-23-12-16/h2-10,12-13H,1H3,(H,24,25)/t13-/m0/s1
AuxInfo	1/1/N:19,2,3,4,6,7,5,9,10,8,1,11,20,12,16,15,13,14,17,18,27,21,22,23,26,24,25/F:m/rA:42cCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHH/rB:;;d2;;d3;d5;;s3;s2;;s1s4;s5;s8d13;s6d11;s7d8;s13;d12;;s17s19;t1;d9s11;d10s18;d17;s14s15s24;s18s20;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s26;/rC:3.9274,-4.1217,0;6.2493,-2.8484,0;2.6397,3.9644,0;5.5758,-3.5876,0;.868,-.4979,0;2.3348,3.012,0;;.868,1.5137,0;3.6227,4.1748,0;5.9416,-1.8915,0;3.9858,2.4782,0;4.5976,-3.3796,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6938,-.3126,0;4.2899,-2.4227,0;2.0517,-1.5726,0;3.0028,-1.2637,0;3.2571,-4.8638,0;4.3007,3.4328,0;4.9603,-1.6738,0;3.2858,.5022,0;2.6938,1.3168,0;3.3117,-2.2147,0;-.8675,1.5033,0;6.7379,-2.9546,0;2.3041,4.335,0;5.7289,-4.0636,0;.8677,-.9979,0;1.8459,2.9074,0;-.4327,-.2506,0;.868,2.0137,0;3.7751,4.651,0;6.2783,-1.5219,0;4.3198,2.1061,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;3.4783,-1.1092,0;2.9772,-2.5863,0;
Duplicates	CHEMBL5187635
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187635.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187635.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187635.sdf