CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102335_p7 (2495)

Formula C₁₉H₂₀FN₄O

MW 339.39

InChIKey PFYBRKGVXVKJNQ-LCEVVVGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.0373

PSA 74.39

MR 100.025

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.32412

PM7_Total_Energy_ev -4102.75928

PM7_Electronic_Energy_ev -30788.62271

PM7_Dipole_Debye 21.42415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.256

PM7_LUMO_Energy_ev -3.466

PM7_COSMO_Area_square_ang 353.85

PM7_COSMO_Volue_cubic_ang 395.31

PM7_Electron_Affinity_ev 3.466

PM7_Ionization_Energy_ev 11.256

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -7.361

PM7_Electronigativity_ev 7.361

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 6.955625288831835

OPENEYE_Name 4-fluoro-~{N}-(3-piperidin-1-ium-4-yl-1~{H}-pyrrolo[3,2-b]pyridin-5-yl)benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH2+]CC4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)C1CC[NH2+]CC1

InChI 1/C19H19FN4O/c20-14-3-1-13(2-4-14)19(25)24-17-6-5-16-18(23-17)15(11-22-16)12-7-9-21-10-8-12/h1-6,11-12,21-22H,7-10H2,(H,23,24,25)/p+1/fC19H20FN4O/h21,24H/q+1

InChI_3D 1S/C19H19FN4O/c20-14-3-1-13(2-4-14)19(25)24-17-6-5-16-18(23-17)15(11-22-16)12-7-9-21-10-8-12/h1-6,11-12,21-22H,7-10H2,(H,23,24,25)/p+1

AuxInfo 1/1/N:1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,25,22,21,20,23,24/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;s10d13;s7s11;s17s18;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s22;/rC:-1.7249,-4.0082,0;-2.5945,-2.5069,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3342,-4.5171,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;2.8483,.7865,0;2.639,-5.3226,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL102335_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p7.sdf

Formula	C₁₉H₂₀FN₄O
MW	339.39
InChIKey	PFYBRKGVXVKJNQ-LCEVVVGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.0373
PSA	74.39
MR	100.025
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.32412
PM7_Total_Energy_ev	-4102.75928
PM7_Electronic_Energy_ev	-30788.62271
PM7_Dipole_Debye	21.42415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.256
PM7_LUMO_Energy_ev	-3.466
PM7_COSMO_Area_square_ang	353.85
PM7_COSMO_Volue_cubic_ang	395.31
PM7_Electron_Affinity_ev	3.466
PM7_Ionization_Energy_ev	11.256
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-7.361
PM7_Electronigativity_ev	7.361
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	6.955625288831835
OPENEYE_Name	4-fluoro-~{N}-(3-piperidin-1-ium-4-yl-1~{H}-pyrrolo[3,2-b]pyridin-5-yl)benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH2+]CC4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)C1CC[NH2+]CC1
InChI	1/C19H19FN4O/c20-14-3-1-13(2-4-14)19(25)24-17-6-5-16-18(23-17)15(11-22-16)12-7-9-21-10-8-12/h1-6,11-12,21-22H,7-10H2,(H,23,24,25)/p+1/fC19H20FN4O/h21,24H/q+1
InChI_3D	1S/C19H19FN4O/c20-14-3-1-13(2-4-14)19(25)24-17-6-5-16-18(23-17)15(11-22-16)12-7-9-21-10-8-12/h1-6,11-12,21-22H,7-10H2,(H,23,24,25)/p+1
AuxInfo	1/1/N:1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,25,22,21,20,23,24/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;s10d13;s7s11;s17s18;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s22;/rC:-1.7249,-4.0082,0;-2.5945,-2.5069,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3342,-4.5171,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;2.8483,.7865,0;2.639,-5.3226,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL102335_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p7.sdf