CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102335_p0 (2494)

Formula C₁₉H₁₉FN₄O

MW 338.39

InChIKey PFYBRKGVXVKJNQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.8231

PSA 69.81

MR 99.0626

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.7447

PM7_Total_Energy_ev -4095.55504

PM7_Electronic_Energy_ev -30411.6868

PM7_Dipole_Debye 4.39874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 350.95

PM7_COSMO_Volue_cubic_ang 392.47

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.912213042381433

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

SMILES c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCNCC4)F

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCNCC1

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)/f/h24H

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)

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:44nCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/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;/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;2.2962,-5.3112,0;-1.2987,-1.2576,0;

Duplicates CHEMBL102335_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p0.sdf

Formula	C₁₉H₁₉FN₄O
MW	338.39
InChIKey	PFYBRKGVXVKJNQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.8231
PSA	69.81
MR	99.0626
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.7447
PM7_Total_Energy_ev	-4095.55504
PM7_Electronic_Energy_ev	-30411.6868
PM7_Dipole_Debye	4.39874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	350.95
PM7_COSMO_Volue_cubic_ang	392.47
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.912213042381433
OPENEYE_Name	4-fluoro-~{N}-[3-(4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCNCC4)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCNCC1
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)/f/h24H
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)
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:44nCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/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;/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;2.2962,-5.3112,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL102335_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102335_p0.sdf