CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105850_p7 (6097)

Formula C₂₃H₂₈FN₄O

MW 395.5

InChIKey SXEHINGRRBPCRH-HEQRVRHTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 4

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 4.79

logP 5.1589

PSA 62.22

MR 119.348

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.73725

PM7_Total_Energy_ev -4702.73274

PM7_Electronic_Energy_ev -39732.66174

PM7_Dipole_Debye 18.68402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.145

PM7_LUMO_Energy_ev -3.353

PM7_COSMO_Area_square_ang 424.88

PM7_COSMO_Volue_cubic_ang 483.92

PM7_Electron_Affinity_ev 3.353

PM7_Ionization_Energy_ev 11.145

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -7.249

PM7_Electronigativity_ev 7.249

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 6.7438399640657085

OPENEYE_Name ~{N}-[3-(1-butylpiperidin-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)CCCC)F

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

InChI 1/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)/p+1/fC23H28FN4O/h27-28H/q+1

InChI_3D 1S/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)/p+1

AuxInfo 1/1/N:20,21,22,1,2,4,5,3,6,15,16,23,17,18,7,19,8,12,9,11,13,10,14,29,25,24,27,26,28/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s21;s22;s10d13;s7s11;s17s18s23;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s26;/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;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;3.7322,-8.6474,0;3.4205,-7.6973,0;3.1087,-6.7471,0;2.797,-5.797,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.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;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;3.2572,-8.8033,0;4.2073,-8.4916,0;3.8881,-9.1225,0;3.8956,-7.5414,0;2.9454,-7.8532,0;3.5838,-6.5912,0;2.6336,-6.903,0;2.3219,-5.9528,0;3.272,-5.6411,0;2.8483,.7865,0;-1.2987,-1.2576,0;1.8097,-4.3684,0;

Duplicates CHEMBL105850_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p7.sdf

Formula	C₂₃H₂₈FN₄O
MW	395.5
InChIKey	SXEHINGRRBPCRH-HEQRVRHTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	4
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	4.79
logP	5.1589
PSA	62.22
MR	119.348
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.73725
PM7_Total_Energy_ev	-4702.73274
PM7_Electronic_Energy_ev	-39732.66174
PM7_Dipole_Debye	18.68402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.145
PM7_LUMO_Energy_ev	-3.353
PM7_COSMO_Area_square_ang	424.88
PM7_COSMO_Volue_cubic_ang	483.92
PM7_Electron_Affinity_ev	3.353
PM7_Ionization_Energy_ev	11.145
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-7.249
PM7_Electronigativity_ev	7.249
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	6.7438399640657085
OPENEYE_Name	~{N}-[3-(1-butylpiperidin-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)CCCC)F
Canonical_SMILES	CCCC[N@@H+]1CC[C@H](CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F
InChI	1/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)/p+1/fC23H28FN4O/h27-28H/q+1
InChI_3D	1S/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)/p+1
AuxInfo	1/1/N:20,21,22,1,2,4,5,3,6,15,16,23,17,18,7,19,8,12,9,11,13,10,14,29,25,24,27,26,28/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s21;s22;s10d13;s7s11;s17s18s23;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s26;/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;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;3.7322,-8.6474,0;3.4205,-7.6973,0;3.1087,-6.7471,0;2.797,-5.797,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.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;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;3.2572,-8.8033,0;4.2073,-8.4916,0;3.8881,-9.1225,0;3.8956,-7.5414,0;2.9454,-7.8532,0;3.5838,-6.5912,0;2.6336,-6.903,0;2.3219,-5.9528,0;3.272,-5.6411,0;2.8483,.7865,0;-1.2987,-1.2576,0;1.8097,-4.3684,0;
Duplicates	CHEMBL105850_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p7.sdf