CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194825_p7 (2537468)

Formula C₁₈H₁₉FN₇O₂

MW 384.39

InChIKey CAAWSPMLCMFRMK-UNWRJDAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.71348

PSA 136.38

MR 100.394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.34013

PM7_Total_Energy_ev -4817.13716

PM7_Electronic_Energy_ev -37909.75079

PM7_Dipole_Debye 11.22124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.773

PM7_LUMO_Energy_ev -3.888

PM7_COSMO_Area_square_ang 382.16

PM7_COSMO_Volue_cubic_ang 442.45

PM7_Electron_Affinity_ev 3.888

PM7_Ionization_Energy_ev 11.773

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -7.8305

PM7_Electronigativity_ev 7.8305

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 7.776376696258719

OPENEYE_Name 3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1~{H}-pyrazol-5-yl]-5-fluoro-3-methoxy-phenoxy]propylammonium

SMILES C(#N)c1cnc(cn1)Nc2cc([nH]n2)c3c(cc(cc3OCCC[NH3+])F)OC

Canonical_SMILES [NH3+]CCCOc1cc(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)/p+1/fC18H19FN7O2/h20,24-25H/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHH/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;s24;/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;6.579,-3.1665,0;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;5.7683,-3.752,0;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;7.6824,-2.9862,0;6.8717,-3.5718,0;6.2862,-2.7611,0;6.3987,-2.063,0;7.2093,-1.4775,0;4.7506,-.6633,0;6.0611,-4.1573,0;5.4756,-3.3467,0;2.6037,2.0026,0;5.363,-4.0448,0;

Duplicates CHEMBL5194825_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p7.sdf

Formula	C₁₈H₁₉FN₇O₂
MW	384.39
InChIKey	CAAWSPMLCMFRMK-UNWRJDAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.71348
PSA	136.38
MR	100.394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.34013
PM7_Total_Energy_ev	-4817.13716
PM7_Electronic_Energy_ev	-37909.75079
PM7_Dipole_Debye	11.22124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.773
PM7_LUMO_Energy_ev	-3.888
PM7_COSMO_Area_square_ang	382.16
PM7_COSMO_Volue_cubic_ang	442.45
PM7_Electron_Affinity_ev	3.888
PM7_Ionization_Energy_ev	11.773
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-7.8305
PM7_Electronigativity_ev	7.8305
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	7.776376696258719
OPENEYE_Name	3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1~{H}-pyrazol-5-yl]-5-fluoro-3-methoxy-phenoxy]propylammonium
SMILES	C(#N)c1cnc(cn1)Nc2cc([nH]n2)c3c(cc(cc3OCCC[NH3+])F)OC
Canonical_SMILES	[NH3+]CCCOc1cc(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)/p+1/fC18H19FN7O2/h20,24-25H/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHH/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;s24;/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;6.579,-3.1665,0;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;5.7683,-3.752,0;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;7.6824,-2.9862,0;6.8717,-3.5718,0;6.2862,-2.7611,0;6.3987,-2.063,0;7.2093,-1.4775,0;4.7506,-.6633,0;6.0611,-4.1573,0;5.4756,-3.3467,0;2.6037,2.0026,0;5.363,-4.0448,0;
Duplicates	CHEMBL5194825_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194825_p7.sdf