CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105369_p7 (5569)

Formula C₂₀H₂₃FN₅O

MW 368.43

InChIKey ZUEGCTDXCINXIG-STUUNHHZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.4533

PSA 74.25

MR 109.434

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.51324

PM7_Total_Energy_ev -4452.80032

PM7_Electronic_Energy_ev -36959.00918

PM7_Dipole_Debye 7.78848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.34

PM7_LUMO_Energy_ev -3.267

PM7_COSMO_Area_square_ang 357.97

PM7_COSMO_Volue_cubic_ang 435.41

PM7_Electron_Affinity_ev 3.267

PM7_Ionization_Energy_ev 11.34

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -7.3035

PM7_Electronigativity_ev 7.3035

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 6.607346989966556

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

SMILES c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)Nc4ccc(cc4)F

Canonical_SMILES O=C(Nc1ccc(cc1)F)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C

InChI 1/C20H22FN5O/c1-26-10-8-13(9-11-26)16-12-22-17-6-7-18(24-19(16)17)25-20(27)23-15-4-2-14(21)3-5-15/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,27)/p+1/fC20H23FN5O/h23,25-26H/q+1

InChI_3D 1S/C20H22FN5O/c1-26-10-8-13(9-11-26)16-12-22-17-6-7-18(24-19(16)17)25-20(27)23-15-4-2-14(21)3-5-15/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,27)/p+1

AuxInfo 1/1/N:20,4,5,2,3,1,6,15,16,17,18,7,19,12,11,8,10,13,9,14,27,22,24,21,25,23,26/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;s8;s1d9;s2d3;s4d5;s6;;;;s15;s16;s8s15s16;;s9d13;s7s10;s17s18s20;s11s14;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s25;s23;/rC:.868,.5079,0;-.8596,-4.5045,0;-2.5946,-4.5069,0;-.8582,-5.5097,0;-2.5932,-5.5121,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-1.7278,-4.0082,0;-1.725,-6.0186,0;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;-1.7292,-3.0082,0;-.8653,-1.507,0;.0028,-3.0058,0;-1.7236,-7.0186,0;.868,1.0079,0;-.4273,-4.2533,0;-3.0276,-4.2569,0;-.4241,-5.7578,0;-3.0266,-5.7615,0;-.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;-2.1626,-2.7588,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL105369_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p7.sdf

Formula	C₂₀H₂₃FN₅O
MW	368.43
InChIKey	ZUEGCTDXCINXIG-STUUNHHZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.4533
PSA	74.25
MR	109.434
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.51324
PM7_Total_Energy_ev	-4452.80032
PM7_Electronic_Energy_ev	-36959.00918
PM7_Dipole_Debye	7.78848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.34
PM7_LUMO_Energy_ev	-3.267
PM7_COSMO_Area_square_ang	357.97
PM7_COSMO_Volue_cubic_ang	435.41
PM7_Electron_Affinity_ev	3.267
PM7_Ionization_Energy_ev	11.34
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-7.3035
PM7_Electronigativity_ev	7.3035
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	6.607346989966556
OPENEYE_Name	1-(4-fluorophenyl)-3-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]urea
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NC(=O)Nc4ccc(cc4)F
Canonical_SMILES	O=C(Nc1ccc(cc1)F)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C
InChI	1/C20H22FN5O/c1-26-10-8-13(9-11-26)16-12-22-17-6-7-18(24-19(16)17)25-20(27)23-15-4-2-14(21)3-5-15/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,27)/p+1/fC20H23FN5O/h23,25-26H/q+1
InChI_3D	1S/C20H22FN5O/c1-26-10-8-13(9-11-26)16-12-22-17-6-7-18(24-19(16)17)25-20(27)23-15-4-2-14(21)3-5-15/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,27)/p+1
AuxInfo	1/1/N:20,4,5,2,3,1,6,15,16,17,18,7,19,12,11,8,10,13,9,14,27,22,24,21,25,23,26/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;s8;s1d9;s2d3;s4d5;s6;;;;s15;s16;s8s15s16;;s9d13;s7s10;s17s18s20;s11s14;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s25;s23;/rC:.868,.5079,0;-.8596,-4.5045,0;-2.5946,-4.5069,0;-.8582,-5.5097,0;-2.5932,-5.5121,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-1.7278,-4.0082,0;-1.725,-6.0186,0;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;-1.7292,-3.0082,0;-.8653,-1.507,0;.0028,-3.0058,0;-1.7236,-7.0186,0;.868,1.0079,0;-.4273,-4.2533,0;-3.0276,-4.2569,0;-.4241,-5.7578,0;-3.0266,-5.7615,0;-.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;-2.1626,-2.7588,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL105369_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p7.sdf