CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104953_p7 (5144)

Formula C₂₁H₂₄FN₄O

MW 367.45

InChIKey QGXMSFNQAWXAHE-VDRPBELHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

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 3.8

logP 4.3787

PSA 62.22

MR 109.734

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.06465

PM7_Total_Energy_ev -4402.78953

PM7_Electronic_Energy_ev -35099.82455

PM7_Dipole_Debye 20.08641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.163

PM7_LUMO_Energy_ev -3.456

PM7_COSMO_Area_square_ang 389.49

PM7_COSMO_Volue_cubic_ang 440.08

PM7_Electron_Affinity_ev 3.456

PM7_Ionization_Energy_ev 11.163

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -7.3095

PM7_Electronigativity_ev 7.3095

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 6.93250165434021

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

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

Canonical_SMILES CC[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F

InChI 1/C21H23FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-8,13-14,23H,2,9-12H2,1H3,(H,24,25,27)/p+1/fC21H24FN4O/h25-26H/q+1

InChI_3D 1S/C21H23FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-8,13-14,23H,2,9-12H2,1H3,(H,24,25,27)/p+1

AuxInfo 1/1/N:20,21,1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,27,23,22,25,24,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s10d13;s7s11;s17s18s21;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s23;s25;s24;/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;3.3404,-7.4604,0;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;-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;3.8155,-7.3045,0;2.8654,-7.6163,0;3.4963,-7.9355,0;2.5536,-6.6661,0;3.5038,-6.3544,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL104953_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p7.sdf

Formula	C₂₁H₂₄FN₄O
MW	367.45
InChIKey	QGXMSFNQAWXAHE-VDRPBELHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
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	3.8
logP	4.3787
PSA	62.22
MR	109.734
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.06465
PM7_Total_Energy_ev	-4402.78953
PM7_Electronic_Energy_ev	-35099.82455
PM7_Dipole_Debye	20.08641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.163
PM7_LUMO_Energy_ev	-3.456
PM7_COSMO_Area_square_ang	389.49
PM7_COSMO_Volue_cubic_ang	440.08
PM7_Electron_Affinity_ev	3.456
PM7_Ionization_Energy_ev	11.163
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-7.3095
PM7_Electronigativity_ev	7.3095
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	6.93250165434021
OPENEYE_Name	~{N}-[3-(1-ethylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]-4-fluoro-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)CC)F
Canonical_SMILES	CC[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F
InChI	1/C21H23FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-8,13-14,23H,2,9-12H2,1H3,(H,24,25,27)/p+1/fC21H24FN4O/h25-26H/q+1
InChI_3D	1S/C21H23FN4O/c1-2-26-11-9-14(10-12-26)17-13-23-18-7-8-19(24-20(17)18)25-21(27)15-3-5-16(22)6-4-15/h3-8,13-14,23H,2,9-12H2,1H3,(H,24,25,27)/p+1
AuxInfo	1/1/N:20,21,1,2,4,5,3,6,15,16,17,18,7,19,8,12,9,11,13,10,14,27,23,22,25,24,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s10d13;s7s11;s17s18s21;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s23;s25;s24;/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;3.3404,-7.4604,0;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;-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;3.8155,-7.3045,0;2.8654,-7.6163,0;3.4963,-7.9355,0;2.5536,-6.6661,0;3.5038,-6.3544,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL104953_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104953_p7.sdf