CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194825_p0 (2537467)

Formula C₁₈H₁₈FN₇O₂

MW 383.39

InChIKey CAAWSPMLCMFRMK-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 3.13058

PSA 134.76

MR 99.1358

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.01715

PM7_Total_Energy_ev -4810.06631

PM7_Electronic_Energy_ev -36315.06539

PM7_Dipole_Debye 8.12447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 395.83

PM7_COSMO_Volue_cubic_ang 438.58

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 3.304342421080094

OPENEYE_Name 5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxy-phenyl]-1~{H}-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

SMILES C(#N)c1cnc(cn1)Nc2cc([nH]n2)c3c(cc(cc3OCCCN)F)OC

Canonical_SMILES NCCCOc1cc(F)cc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC

InChI 1/C18H18FN7O2/c1-27-14-5-11(19)6-15(28-4-2-3-20)18(14)13-7-16(26-25-13)24-17-10-22-12(8-21)9-23-17/h5-7,9-10H,2-4,20H2,1H3,(H2,23,24,25,26)/f/h24-25H

InChI_3D 1S/C18H18FN7O2/c1-27-14-5-11(19)6-15(28-4-2-3-20)18(14)13-7-16(26-25-13)24-17-10-22-12(8-21)9-23-17/h5-7,9-10H,2-4,20H2,1H3,(H2,23,24,25,26)

AuxInfo 1/1/N:15,16,17,18,2,3,4,1,5,6,11,7,12,9,10,13,14,8,28,24,19,20,21,25,23,22,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:;;;;;s1d5;;d2s8;s3d8;s2d3;d4s8;s4;s6;;;s16;s16;t1;d6s7;s5d14;d13;s12s22;s17;s13s14;s9s15;s10s18;s11;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s24;s25;/rC:-.8653,-.5012,0;7.4483,1.7823,0;7.6275,.0566,0;4.3803,1.4069,0;0,1.0051,0;1.7348,0,0;;6.0432,.7643,0;6.4485,1.6785,0;6.6276,-.0472,0;8.0429,.9719,0;5.0486,.661,0;3.4668,1.0001,0;1.7348,1.0051,0;6.2671,3.401,0;7.3896,-2.5809,0;7.9752,-3.3915,0;6.804,-1.7703,0;-1.7307,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;3.5655,.0046,0;4.5477,-.2063,0;8.5607,-4.2021,0;2.6023,1.5026,0;5.8605,2.4874,0;6.2184,-.9596,0;9.0375,1.0751,0;7.6509,2.2394,0;7.9196,-.3492,0;4.4848,1.8959,0;-.4337,1.2538,0;2.1675,-.2506,0;6.7239,3.1978,0;5.8103,3.6043,0;6.4704,3.8579,0;7.7949,-2.2881,0;6.9843,-2.8737,0;8.3805,-3.0987,0;7.5698,-3.6843,0;6.3987,-2.063,0;7.2093,-1.4775,0;4.7506,-.6633,0;9.0581,-4.1512,0;8.3561,-4.6583,0;2.6037,2.0026,0;

Duplicates CHEMBL5194825_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p0.sdf

Formula	C₁₈H₁₈FN₇O₂
MW	383.39
InChIKey	CAAWSPMLCMFRMK-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	3.13058
PSA	134.76
MR	99.1358
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.01715
PM7_Total_Energy_ev	-4810.06631
PM7_Electronic_Energy_ev	-36315.06539
PM7_Dipole_Debye	8.12447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	395.83
PM7_COSMO_Volue_cubic_ang	438.58
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	3.304342421080094
OPENEYE_Name	5-[[5-[2-(3-aminopropoxy)-4-fluoro-6-methoxy-phenyl]-1~{H}-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILES	C(#N)c1cnc(cn1)Nc2cc([nH]n2)c3c(cc(cc3OCCCN)F)OC
Canonical_SMILES	NCCCOc1cc(F)cc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC
InChI	1/C18H18FN7O2/c1-27-14-5-11(19)6-15(28-4-2-3-20)18(14)13-7-16(26-25-13)24-17-10-22-12(8-21)9-23-17/h5-7,9-10H,2-4,20H2,1H3,(H2,23,24,25,26)/f/h24-25H
InChI_3D	1S/C18H18FN7O2/c1-27-14-5-11(19)6-15(28-4-2-3-20)18(14)13-7-16(26-25-13)24-17-10-22-12(8-21)9-23-17/h5-7,9-10H,2-4,20H2,1H3,(H2,23,24,25,26)
AuxInfo	1/1/N:15,16,17,18,2,3,4,1,5,6,11,7,12,9,10,13,14,8,28,24,19,20,21,25,23,22,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:;;;;;s1d5;;d2s8;s3d8;s2d3;d4s8;s4;s6;;;s16;s16;t1;d6s7;s5d14;d13;s12s22;s17;s13s14;s9s15;s10s18;s11;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s24;s25;/rC:-.8653,-.5012,0;7.4483,1.7823,0;7.6275,.0566,0;4.3803,1.4069,0;0,1.0051,0;1.7348,0,0;;6.0432,.7643,0;6.4485,1.6785,0;6.6276,-.0472,0;8.0429,.9719,0;5.0486,.661,0;3.4668,1.0001,0;1.7348,1.0051,0;6.2671,3.401,0;7.3896,-2.5809,0;7.9752,-3.3915,0;6.804,-1.7703,0;-1.7307,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;3.5655,.0046,0;4.5477,-.2063,0;8.5607,-4.2021,0;2.6023,1.5026,0;5.8605,2.4874,0;6.2184,-.9596,0;9.0375,1.0751,0;7.6509,2.2394,0;7.9196,-.3492,0;4.4848,1.8959,0;-.4337,1.2538,0;2.1675,-.2506,0;6.7239,3.1978,0;5.8103,3.6043,0;6.4704,3.8579,0;7.7949,-2.2881,0;6.9843,-2.8737,0;8.3805,-3.0987,0;7.5698,-3.6843,0;6.3987,-2.063,0;7.2093,-1.4775,0;4.7506,-.6633,0;9.0581,-4.1512,0;8.3561,-4.6583,0;2.6037,2.0026,0;
Duplicates	CHEMBL5194825_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p0.sdf