CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104968_p0 (5158)

Formula C₁₉H₂₁FN₄O₂S

MW 388.46

InChIKey MIOFBYAUBLTWKU-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.4037

PSA 86.47

MR 106.863

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.65494

PM7_Total_Energy_ev -4593.79534

PM7_Electronic_Energy_ev -37687.26352

PM7_Dipole_Debye 9.16795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 357.86

PM7_COSMO_Volue_cubic_ang 444.78

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 2.7358109901778604

OPENEYE_Name 4-fluoro-~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzenesulfonamide

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NS(=O)(=O)c4ccc(cc4)F

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NS(=O)(=O)c1ccc(cc1)F

InChI 1/C19H21FN4O2S/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-27(25,26)15-4-2-14(20)3-5-15/h2-7,12-13,21H,8-11H2,1H3,(H,22,23)/f/h23H

InChI_3D 1S/C19H21FN4O2S/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-27(25,26)15-4-2-14(20)3-5-15/h2-7,12-13,21H,8-11H2,1H3,(H,22,23)

AuxInfo 1/1/N:19,2,3,4,5,1,6,14,15,16,17,7,18,11,12,8,10,13,9,26,21,20,23,22,24,25,27/E:(2,3)(4,5)(8,9)(10,11)(25,26)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;s8;s1d9;s2d3;s4d5;s6;;;s14;s15;s8s14s15;;s9d13;s7s10;s16s17s19;s13;;;s11;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;s23;/rC:.868,.5079,0;-1.7279,-5.0211,0;.0071,-5.0187,0;-1.7293,-4.0159,0;.0057,-4.0135,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-.8597,-5.5174,0;-.8625,-3.507,0;0,-1.0058,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;5.7858,-4.5806,0;.868,-1.5037,0;2.6938,.311,0;4.9383,-4.0499,0;-.8653,-1.507,0;-1.8639,-2.5084,0;.1361,-2.5056,0;-.8583,-6.5174,0;-.8639,-2.507,0;.868,1.0079,0;-2.1602,-5.2724,0;.4401,-5.2687,0;-2.1634,-3.7678,0;.4391,-3.7642,0;-.4337,.2487,0;3.7858,-.5036,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;5.5204,-5.0044,0;6.0512,-4.1569,0;6.2096,-4.846,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL104968_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p0.sdf

Formula	C₁₉H₂₁FN₄O₂S
MW	388.46
InChIKey	MIOFBYAUBLTWKU-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.4037
PSA	86.47
MR	106.863
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.65494
PM7_Total_Energy_ev	-4593.79534
PM7_Electronic_Energy_ev	-37687.26352
PM7_Dipole_Debye	9.16795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	357.86
PM7_COSMO_Volue_cubic_ang	444.78
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	2.7358109901778604
OPENEYE_Name	4-fluoro-~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzenesulfonamide
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NS(=O)(=O)c4ccc(cc4)F
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NS(=O)(=O)c1ccc(cc1)F
InChI	1/C19H21FN4O2S/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-27(25,26)15-4-2-14(20)3-5-15/h2-7,12-13,21H,8-11H2,1H3,(H,22,23)/f/h23H
InChI_3D	1S/C19H21FN4O2S/c1-24-10-8-13(9-11-24)16-12-21-17-6-7-18(22-19(16)17)23-27(25,26)15-4-2-14(20)3-5-15/h2-7,12-13,21H,8-11H2,1H3,(H,22,23)
AuxInfo	1/1/N:19,2,3,4,5,1,6,14,15,16,17,7,18,11,12,8,10,13,9,26,21,20,23,22,24,25,27/E:(2,3)(4,5)(8,9)(10,11)(25,26)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;s8;s1d9;s2d3;s4d5;s6;;;s14;s15;s8s14s15;;s9d13;s7s10;s16s17s19;s13;;;s11;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;s23;/rC:.868,.5079,0;-1.7279,-5.0211,0;.0071,-5.0187,0;-1.7293,-4.0159,0;.0057,-4.0135,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-.8597,-5.5174,0;-.8625,-3.507,0;0,-1.0058,0;3.1957,-3.9821,0;4.1166,-2.5116,0;4.0476,-4.5156,0;4.9685,-3.0452,0;3.2345,-2.9828,0;5.7858,-4.5806,0;.868,-1.5037,0;2.6938,.311,0;4.9383,-4.0499,0;-.8653,-1.507,0;-1.8639,-2.5084,0;.1361,-2.5056,0;-.8583,-6.5174,0;-.8639,-2.507,0;.868,1.0079,0;-2.1602,-5.2724,0;.4401,-5.2687,0;-2.1634,-3.7678,0;.4391,-3.7642,0;-.4337,.2487,0;3.7858,-.5036,0;2.7069,-3.8767,0;3.0075,-4.4453,0;4.4512,-2.1401,0;3.8084,-2.1179,0;3.7119,-4.8862,0;4.3535,-4.9111,0;5.4579,-3.1477,0;5.1554,-2.5814,0;2.7392,-3.0514,0;5.5204,-5.0044,0;6.0512,-4.1569,0;6.2096,-4.846,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL104968_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p0.sdf