CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104384_p7 (4558)

Formula C₂₀H₂₂FN₄O

MW 353.42

InChIKey HUIKYZOZYAWSKD-NPIUTROTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.9886

PSA 62.22

MR 104.927

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.97373

PM7_Total_Energy_ev -4252.35219

PM7_Electronic_Energy_ev -33699.49151

PM7_Dipole_Debye 17.58057

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.046

PM7_LUMO_Energy_ev -3.449

PM7_COSMO_Area_square_ang 361.94

PM7_COSMO_Volue_cubic_ang 420.34

PM7_Electron_Affinity_ev 3.449

PM7_Ionization_Energy_ev 11.046

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -7.2475

PM7_Electronigativity_ev 7.2475

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 6.914078748190075

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C)F

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccccc1F

InChI 1/C20H21FN4O/c1-25-10-8-13(9-11-25)15-12-22-17-6-7-18(23-19(15)17)24-20(26)14-4-2-3-5-16(14)21/h2-7,12-13,22H,8-11H2,1H3,(H,23,24,26)/p+1/fC20H22FN4O/h24-25H/q+1

InChI_3D 1S/C20H21FN4O/c1-25-10-8-13(9-11-25)15-12-22-17-6-7-18(23-19(15)17)24-20(26)14-4-2-3-5-16(14)21/h2-7,12-13,22H,8-11H2,1H3,(H,23,24,26)/p+1

AuxInfo 1/1/N:20,1,2,3,5,4,6,15,16,17,18,7,19,8,9,12,11,13,10,14,26,22,21,24,23,25/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;d7;s9;s4d10;d5s8;s6;s8;;;s15;s16;s9s15s16;;s10d13;s7s11;s17s18s20;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s23;/rC:-2.5902,-4.5147,0;-3.4599,-4.021,0;-1.7249,-4.0134,0;.868,.5079,0;-3.4642,-3.0158,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-2.5989,-2.5043,0;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;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-2.6033,-1.5043,0;-2.588,-5.0147,0;-3.8914,-4.2735,0;-1.2911,-4.2622,0;.868,1.0079,0;-3.8991,-2.7689,0;-.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;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL104384_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104384_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104384_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104384_p7.sdf

Formula	C₂₀H₂₂FN₄O
MW	353.42
InChIKey	HUIKYZOZYAWSKD-NPIUTROTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.9886
PSA	62.22
MR	104.927
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.97373
PM7_Total_Energy_ev	-4252.35219
PM7_Electronic_Energy_ev	-33699.49151
PM7_Dipole_Debye	17.58057
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.046
PM7_LUMO_Energy_ev	-3.449
PM7_COSMO_Area_square_ang	361.94
PM7_COSMO_Volue_cubic_ang	420.34
PM7_Electron_Affinity_ev	3.449
PM7_Ionization_Energy_ev	11.046
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-7.2475
PM7_Electronigativity_ev	7.2475
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	6.914078748190075
OPENEYE_Name	2-fluoro-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C)F
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccccc1F
InChI	1/C20H21FN4O/c1-25-10-8-13(9-11-25)15-12-22-17-6-7-18(23-19(15)17)24-20(26)14-4-2-3-5-16(14)21/h2-7,12-13,22H,8-11H2,1H3,(H,23,24,26)/p+1/fC20H22FN4O/h24-25H/q+1
InChI_3D	1S/C20H21FN4O/c1-25-10-8-13(9-11-25)15-12-22-17-6-7-18(23-19(15)17)24-20(26)14-4-2-3-5-16(14)21/h2-7,12-13,22H,8-11H2,1H3,(H,23,24,26)/p+1
AuxInfo	1/1/N:20,1,2,3,5,4,6,15,16,17,18,7,19,8,9,12,11,13,10,14,26,22,21,24,23,25/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;d7;s9;s4d10;d5s8;s6;s8;;;s15;s16;s9s15s16;;s10d13;s7s11;s17s18s20;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s23;/rC:-2.5902,-4.5147,0;-3.4599,-4.021,0;-1.7249,-4.0134,0;.868,.5079,0;-3.4642,-3.0158,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-2.5989,-2.5043,0;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;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-2.6033,-1.5043,0;-2.588,-5.0147,0;-3.8914,-4.2735,0;-1.2911,-4.2622,0;.868,1.0079,0;-3.8991,-2.7689,0;-.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;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL104384_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104384_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104384_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104384_p7.sdf