CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196482 (2539272)

Formula C₁₈H₁₈FN₅O

MW 339.37

InChIKey SCCZJCOIRVYXNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

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 2.15

logP 2.57528

PSA 66.33

MR 93.536

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.66335

PM7_Total_Energy_ev -4143.51197

PM7_Electronic_Energy_ev -30531.00519

PM7_Dipole_Debye 6.57627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.046

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 358.05

PM7_COSMO_Volue_cubic_ang 405.39

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.046

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 2.7106582239115413

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

SMILES C(#N)CCn1ccn2c(c1=O)cc(n2)CN(c3ccc(cc3)F)CC

Canonical_SMILES CCN(c1ccc(cc1)F)Cc1cc2n(n1)ccn(c2=O)CCC#N

InChI 1/C18H18FN5O/c1-2-22(16-6-4-14(19)5-7-16)13-15-12-17-18(25)23(9-3-8-20)10-11-24(17)21-15/h4-7,10-12H,2-3,9,13H2,1H3

InChI_3D 1S/C18H18FN5O/c1-2-22(16-6-4-14(19)5-7-16)13-15-12-17-18(25)23(9-3-8-20)10-11-24(17)21-15/h4-7,10-12H,2-3,9,13H2,1H3

AuxInfo 1/0/N:14,18,15,4,5,2,3,1,17,12,11,6,16,8,10,7,9,13,25,19,20,23,22,21,24/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;s4d5;d6;s6;;d11;s9;;s1;s10;s15;s14;t1;d10;s9s11s20;s12s13s17;s7s16s18;d13;s8;s2;s3;s4;s5;s6;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/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,-.4979,0;;.868,1.5137,0;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;.8677,-.9979,0;-.4327,-.2506,0;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 CHEMBL5196482

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196482.sdf

Formula	C₁₈H₁₈FN₅O
MW	339.37
InChIKey	SCCZJCOIRVYXNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
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	2.15
logP	2.57528
PSA	66.33
MR	93.536
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.66335
PM7_Total_Energy_ev	-4143.51197
PM7_Electronic_Energy_ev	-30531.00519
PM7_Dipole_Debye	6.57627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.046
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	358.05
PM7_COSMO_Volue_cubic_ang	405.39
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.046
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	2.7106582239115413
OPENEYE_Name	3-[2-[(~{N}-ethyl-4-fluoro-anilino)methyl]-4-oxo-pyrazolo[1,5-a]pyrazin-5-yl]propanenitrile
SMILES	C(#N)CCn1ccn2c(c1=O)cc(n2)CN(c3ccc(cc3)F)CC
Canonical_SMILES	CCN(c1ccc(cc1)F)Cc1cc2n(n1)ccn(c2=O)CCC#N
InChI	1/C18H18FN5O/c1-2-22(16-6-4-14(19)5-7-16)13-15-12-17-18(25)23(9-3-8-20)10-11-24(17)21-15/h4-7,10-12H,2-3,9,13H2,1H3
InChI_3D	1S/C18H18FN5O/c1-2-22(16-6-4-14(19)5-7-16)13-15-12-17-18(25)23(9-3-8-20)10-11-24(17)21-15/h4-7,10-12H,2-3,9,13H2,1H3
AuxInfo	1/0/N:14,18,15,4,5,2,3,1,17,12,11,6,16,8,10,7,9,13,25,19,20,23,22,21,24/E:(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;s4d5;d6;s6;;d11;s9;;s1;s10;s15;s14;t1;d10;s9s11s20;s12s13s17;s7s16s18;d13;s8;s2;s3;s4;s5;s6;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/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,-.4979,0;;.868,1.5137,0;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;.8677,-.9979,0;-.4327,-.2506,0;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	CHEMBL5196482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196482.sdf