CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105240_p7 (5434)

Formula C₂₂H₂₆FN₄O

MW 381.47

InChIKey NBKQASQZUBJMEM-HPJPQTOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

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 4.34

logP 4.7672

PSA 62.22

MR 114.541

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.81074

PM7_Total_Energy_ev -4552.82347

PM7_Electronic_Energy_ev -37407.30152

PM7_Dipole_Debye 19.30754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.14

PM7_LUMO_Energy_ev -3.328

PM7_COSMO_Area_square_ang 403.96

PM7_COSMO_Volue_cubic_ang 461.63

PM7_Electron_Affinity_ev 3.328

PM7_Ionization_Energy_ev 11.14

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -7.234

PM7_Electronigativity_ev 7.234

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 6.698765488991295

OPENEYE_Name 4-fluoro-~{N}-[3-(1-isopropylpiperidin-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[NH+](CC4)C(C)C)F

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

InChI 1/C22H25FN4O/c1-14(2)27-11-9-15(10-12-27)18-13-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,26,28)/p+1/fC22H26FN4O/h26-27H/q+1

InChI_3D 1S/C22H25FN4O/c1-14(2)27-11-9-15(10-12-27)18-13-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,26,28)/p+1

AuxInfo 1/1/N:20,21,1,2,4,5,3,6,15,16,17,18,7,22,19,8,12,9,11,13,10,14,28,24,23,26,25,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;;s20s21;s10d13;s7s11;s17s18s22;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s26;s25;/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;2.0785,-6.822,0;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;2.2344,-7.2971,0;1.6034,-6.9779,0;1.9226,-6.3469,0;3.8155,-7.3045,0;2.8654,-7.6163,0;3.4963,-7.9355,0;3.5038,-6.3544,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL105240_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p7.sdf

Formula	C₂₂H₂₆FN₄O
MW	381.47
InChIKey	NBKQASQZUBJMEM-HPJPQTOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
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	4.34
logP	4.7672
PSA	62.22
MR	114.541
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.81074
PM7_Total_Energy_ev	-4552.82347
PM7_Electronic_Energy_ev	-37407.30152
PM7_Dipole_Debye	19.30754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.14
PM7_LUMO_Energy_ev	-3.328
PM7_COSMO_Area_square_ang	403.96
PM7_COSMO_Volue_cubic_ang	461.63
PM7_Electron_Affinity_ev	3.328
PM7_Ionization_Energy_ev	11.14
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-7.234
PM7_Electronigativity_ev	7.234
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	6.698765488991295
OPENEYE_Name	4-fluoro-~{N}-[3-(1-isopropylpiperidin-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[NH+](CC4)C(C)C)F
Canonical_SMILES	CC([N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F)C
InChI	1/C22H25FN4O/c1-14(2)27-11-9-15(10-12-27)18-13-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,26,28)/p+1/fC22H26FN4O/h26-27H/q+1
InChI_3D	1S/C22H25FN4O/c1-14(2)27-11-9-15(10-12-27)18-13-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,26,28)/p+1
AuxInfo	1/1/N:20,21,1,2,4,5,3,6,15,16,17,18,7,22,19,8,12,9,11,13,10,14,28,24,23,26,25,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;;s20s21;s10d13;s7s11;s17s18s22;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s26;s25;/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;2.0785,-6.822,0;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;2.2344,-7.2971,0;1.6034,-6.9779,0;1.9226,-6.3469,0;3.8155,-7.3045,0;2.8654,-7.6163,0;3.4963,-7.9355,0;3.5038,-6.3544,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL105240_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p7.sdf