CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194021 (2536581)

Formula C₁₉H₂₀FN₅O

MW 353.4

InChIKey MMAHJSVBFSLTPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.88368

PSA 66.33

MR 98.502

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.19448

PM7_Total_Energy_ev -4293.63832

PM7_Electronic_Energy_ev -32860.97168

PM7_Dipole_Debye 6.8185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 375.66

PM7_COSMO_Volue_cubic_ang 426.73

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 2.5986129472821635

OPENEYE_Name 3-[2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-7-methyl-4-oxo-pyrazolo[1,5-a]pyrazin-5-yl]propanenitrile

SMILES C(#N)CCn1cc(n2c(c1=O)cc(n2)CN(c3ccc(cc3)F)CC)C

Canonical_SMILES CCN(c1ccc(cc1)F)Cc1cc2n(n1)c(C)cn(c2=O)CCC#N

InChI 1/C19H20FN5O/c1-3-23(17-7-5-15(20)6-8-17)13-16-11-18-19(26)24(10-4-9-21)12-14(2)25(18)22-16/h5-8,11-12H,3-4,10,13H2,1-2H3

InChI_3D 1S/C19H20FN5O/c1-3-23(17-7-5-15(20)6-8-17)13-16-11-18-19(26)24(10-4-9-21)12-14(2)25(18)22-16/h5-8,11-12H,3-4,10,13H2,1-2H3

AuxInfo 1/0/N:15,14,19,16,4,5,2,3,1,18,6,11,17,13,8,10,7,9,12,26,20,21,24,23,22,25/E:(5,6)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;s4d5;d6;s6;;s9;d11;s13;;s1;s10;s16;s15;t1;d10;s9s13s21;s11s12s18;s7s17s19;d12;s8;s2;s3;s4;s5;s6;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-2.6024,2.4982,0;6.7858,1.3655,0;5.2832,2.2329,0;7.2883,2.2361,0;5.7857,3.1035,0;2.6938,1.3168,0;5.7857,1.3684,0;6.7908,3.1095,0;1.736,1.0058,0;3.2858,.5022,0;;.868,1.5137,0;.868,-.4979,0;.8674,-1.4979,0;6.2859,-1.2297,0;-1.735,2.0008,0;4.2858,.5023,0;-.8675,1.5033,0;5.7859,-.3637,0;-3.4699,2.9957,0;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;5.2858,.5023,0;.868,2.5137,0;7.2908,3.9755,0;7.0352,.9322,0;4.7832,2.2322,0;7.7883,2.2346,0;5.5344,3.5358,0;2.8483,1.7923,0;-.4327,-.2506,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;6.7189,-.9797,0;5.8529,-1.4797,0;6.5359,-1.6627,0;-1.4862,2.4345,0;-1.9837,1.567,0;4.2858,.0023,0;4.2858,1.0023,0;-.6187,1.937,0;-1.1162,1.0695,0;6.2188,-.1137,0;5.3529,-.6137,0;

Duplicates CHEMBL5194021

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194021.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194021.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194021.sdf

Formula	C₁₉H₂₀FN₅O
MW	353.4
InChIKey	MMAHJSVBFSLTPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.88368
PSA	66.33
MR	98.502
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.19448
PM7_Total_Energy_ev	-4293.63832
PM7_Electronic_Energy_ev	-32860.97168
PM7_Dipole_Debye	6.8185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	375.66
PM7_COSMO_Volue_cubic_ang	426.73
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	2.5986129472821635
OPENEYE_Name	3-[2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-7-methyl-4-oxo-pyrazolo[1,5-a]pyrazin-5-yl]propanenitrile
SMILES	C(#N)CCn1cc(n2c(c1=O)cc(n2)CN(c3ccc(cc3)F)CC)C
Canonical_SMILES	CCN(c1ccc(cc1)F)Cc1cc2n(n1)c(C)cn(c2=O)CCC#N
InChI	1/C19H20FN5O/c1-3-23(17-7-5-15(20)6-8-17)13-16-11-18-19(26)24(10-4-9-21)12-14(2)25(18)22-16/h5-8,11-12H,3-4,10,13H2,1-2H3
InChI_3D	1S/C19H20FN5O/c1-3-23(17-7-5-15(20)6-8-17)13-16-11-18-19(26)24(10-4-9-21)12-14(2)25(18)22-16/h5-8,11-12H,3-4,10,13H2,1-2H3
AuxInfo	1/0/N:15,14,19,16,4,5,2,3,1,18,6,11,17,13,8,10,7,9,12,26,20,21,24,23,22,25/E:(5,6)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;s4d5;d6;s6;;s9;d11;s13;;s1;s10;s16;s15;t1;d10;s9s13s21;s11s12s18;s7s17s19;d12;s8;s2;s3;s4;s5;s6;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-2.6024,2.4982,0;6.7858,1.3655,0;5.2832,2.2329,0;7.2883,2.2361,0;5.7857,3.1035,0;2.6938,1.3168,0;5.7857,1.3684,0;6.7908,3.1095,0;1.736,1.0058,0;3.2858,.5022,0;;.868,1.5137,0;.868,-.4979,0;.8674,-1.4979,0;6.2859,-1.2297,0;-1.735,2.0008,0;4.2858,.5023,0;-.8675,1.5033,0;5.7859,-.3637,0;-3.4699,2.9957,0;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;5.2858,.5023,0;.868,2.5137,0;7.2908,3.9755,0;7.0352,.9322,0;4.7832,2.2322,0;7.7883,2.2346,0;5.5344,3.5358,0;2.8483,1.7923,0;-.4327,-.2506,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;6.7189,-.9797,0;5.8529,-1.4797,0;6.5359,-1.6627,0;-1.4862,2.4345,0;-1.9837,1.567,0;4.2858,.0023,0;4.2858,1.0023,0;-.6187,1.937,0;-1.1162,1.0695,0;6.2188,-.1137,0;5.3529,-.6137,0;
Duplicates	CHEMBL5194021
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194021.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194021.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194021.sdf