CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104968_p7 (5159)

Formula C₁₉H₂₂FN₄O₂S

MW 389.47

InChIKey MIOFBYAUBLTWKU-NIOLMPLDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.6179

PSA 87.67

MR 107.826

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.20746

PM7_Total_Energy_ev -4601.99331

PM7_Electronic_Energy_ev -38974.23321

PM7_Dipole_Debye 8.65468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.604

PM7_LUMO_Energy_ev -3.35

PM7_COSMO_Area_square_ang 353.7

PM7_COSMO_Volue_cubic_ang 438.13

PM7_Electron_Affinity_ev 3.35

PM7_Ionization_Energy_ev 11.604

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -7.477

PM7_Electronigativity_ev 7.477

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 6.773143809062272

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

SMILES c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NS(=O)(=O)c4ccc(cc4)F

Canonical_SMILES C[N@@H+]1CC[C@H](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)/p+1/fC19H22FN4O2S/h23-24H/q+1

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)/p+1

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:49nCCCCCCCCCCCCCCCCCCCNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:.868,.5079,0;-4.9917,-.8826,0;-4.1263,.6211,0;-4.1205,-1.384,0;-3.2551,.1198,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-4.9902,.1174,0;-3.2478,-.8854,0;0,-1.0058,0;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;-1.5143,-1.8829,0;-2.8798,-2.2509,0;-1.8823,-.5174,0;-5.857,.6162,0;-2.381,-1.3841,0;.868,1.0079,0;-5.4248,-1.1326,0;-4.1278,1.1211,0;-4.1213,-1.884,0;-2.8232,.3716,0;-.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;-1.5136,-2.3829,0;2.0414,-5.0818,0;

Duplicates CHEMBL104968_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p7.sdf

Formula	C₁₉H₂₂FN₄O₂S
MW	389.47
InChIKey	MIOFBYAUBLTWKU-NIOLMPLDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.6179
PSA	87.67
MR	107.826
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.20746
PM7_Total_Energy_ev	-4601.99331
PM7_Electronic_Energy_ev	-38974.23321
PM7_Dipole_Debye	8.65468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.604
PM7_LUMO_Energy_ev	-3.35
PM7_COSMO_Area_square_ang	353.7
PM7_COSMO_Volue_cubic_ang	438.13
PM7_Electron_Affinity_ev	3.35
PM7_Ionization_Energy_ev	11.604
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-7.477
PM7_Electronigativity_ev	7.477
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	6.773143809062272
OPENEYE_Name	4-fluoro-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzenesulfonamide
SMILES	c1cc(nc2c1[nH]cc2C3CC[NH+](CC3)C)NS(=O)(=O)c4ccc(cc4)F
Canonical_SMILES	C[N@@H+]1CC[C@H](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)/p+1/fC19H22FN4O2S/h23-24H/q+1
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)/p+1
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:49nCCCCCCCCCCCCCCCCCCCNNN+NOOFSHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:.868,.5079,0;-4.9917,-.8826,0;-4.1263,.6211,0;-4.1205,-1.384,0;-3.2551,.1198,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-4.9902,.1174,0;-3.2478,-.8854,0;0,-1.0058,0;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;-1.5143,-1.8829,0;-2.8798,-2.2509,0;-1.8823,-.5174,0;-5.857,.6162,0;-2.381,-1.3841,0;.868,1.0079,0;-5.4248,-1.1326,0;-4.1278,1.1211,0;-4.1213,-1.884,0;-2.8232,.3716,0;-.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;-1.5136,-2.3829,0;2.0414,-5.0818,0;
Duplicates	CHEMBL104968_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104968_p7.sdf