CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105856 (6104)

Formula C₂₃H₂₃FN₄O₄S

MW 470.52

InChIKey FGIUYHLTYPPLFI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 4.8721

PSA 114.6

MR 121.648

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.38706

PM7_Total_Energy_ev -5703.13923

PM7_Electronic_Energy_ev -49141.15913

PM7_Dipole_Debye 2.45124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 428.05

PM7_COSMO_Volue_cubic_ang 536.79

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.8637058618945237

OPENEYE_Name 1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-2-(imidazol-1-ylmethyl)-3-methyl-indole-5-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)c(c(n2CCCNS(=O)(=O)c3ccc(cc3)F)Cn4ccnc4)C

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)NCCCn1c2ccc(cc2c(c1Cn1cncc1)C)C(=O)O

InChI 1/C23H23FN4O4S/c1-16-20-13-17(23(29)30)3-8-21(20)28(22(16)14-27-12-10-25-15-27)11-2-9-26-33(31,32)19-6-4-18(24)5-7-19/h3-8,10,12-13,15,26H,2,9,11,14H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H23FN4O4S/c1-16-20-13-17(23(29)30)3-8-21(20)28(22(16)14-27-12-10-25-15-27)11-2-9-26-33(31,32)19-6-4-18(24)5-7-19/h3-8,10,12-13,15,26H,2,9,11,14H2,1H3,(H,29,30)

AuxInfo 1/1/N:19,21,1,3,4,5,6,2,23,8,22,9,7,20,10,13,12,15,16,11,14,17,18,32,24,27,25,26,28,31,29,30,33/E:(4,5)(6,7)(29,30)(31,32)/F:19,21,1,3,4,5,6,2,23,8,22,9,7,20,10,13,12,15,16,11,14,17,18,32,24,27,25,26,31,28,29,30,33/E:(4,5)(6,7)(31,32)/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s7;s1d7;s11;s2d11;s3d4;s5d6;d13;s12;s13;s17;;s21;s21;s8d10;s9s10s20;s14s17s22;s23;d18;;;s18;s15;s16s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s31;/rC:0,1.0058,0;.868,1.5138,0;2.2239,8.3122,0;.9345,7.1512,0;2.8965,7.5652,0;1.6071,6.4042,0;.868,-.4978,0;6.8277,-.0006,0;5.8753,-.3057,0;5.8777,1.3139,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;1.2463,8.1014,0;2.5915,6.6074,0;3.2858,.5023,0;-.8653,-.5013,0;3.0028,-1.2636,0;4.2858,.5024,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;6.8291,1.0008,0;5.2858,.5024,0;2.6938,1.3169,0;3.9298,5.1211,0;-1.732,-.0025,0;4.0038,6.5334,0;2.5175,5.1951,0;-.8639,-1.5013,0;.5772,8.8446,0;3.2607,5.8643,0;-.4337,1.2545,0;.868,2.0138,0;2.3777,8.7879,0;.4453,7.048,0;3.3853,7.6706,0;1.4512,5.9292,0;.8677,-.9978,0;7.2313,-.2956,0;5.7203,-.781,0;5.7245,1.7899,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;4.4189,5.2251,0;-1.2965,-1.7519,0;

Duplicates CHEMBL105856

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105856.sdf

Formula	C₂₃H₂₃FN₄O₄S
MW	470.52
InChIKey	FGIUYHLTYPPLFI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	4.8721
PSA	114.6
MR	121.648
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.38706
PM7_Total_Energy_ev	-5703.13923
PM7_Electronic_Energy_ev	-49141.15913
PM7_Dipole_Debye	2.45124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	428.05
PM7_COSMO_Volue_cubic_ang	536.79
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.8637058618945237
OPENEYE_Name	1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-2-(imidazol-1-ylmethyl)-3-methyl-indole-5-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c(c(n2CCCNS(=O)(=O)c3ccc(cc3)F)Cn4ccnc4)C
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)NCCCn1c2ccc(cc2c(c1Cn1cncc1)C)C(=O)O
InChI	1/C23H23FN4O4S/c1-16-20-13-17(23(29)30)3-8-21(20)28(22(16)14-27-12-10-25-15-27)11-2-9-26-33(31,32)19-6-4-18(24)5-7-19/h3-8,10,12-13,15,26H,2,9,11,14H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H23FN4O4S/c1-16-20-13-17(23(29)30)3-8-21(20)28(22(16)14-27-12-10-25-15-27)11-2-9-26-33(31,32)19-6-4-18(24)5-7-19/h3-8,10,12-13,15,26H,2,9,11,14H2,1H3,(H,29,30)
AuxInfo	1/1/N:19,21,1,3,4,5,6,2,23,8,22,9,7,20,10,13,12,15,16,11,14,17,18,32,24,27,25,26,28,31,29,30,33/E:(4,5)(6,7)(29,30)(31,32)/F:19,21,1,3,4,5,6,2,23,8,22,9,7,20,10,13,12,15,16,11,14,17,18,32,24,27,25,26,31,28,29,30,33/E:(4,5)(6,7)(31,32)/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s7;s1d7;s11;s2d11;s3d4;s5d6;d13;s12;s13;s17;;s21;s21;s8d10;s9s10s20;s14s17s22;s23;d18;;;s18;s15;s16s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s31;/rC:0,1.0058,0;.868,1.5138,0;2.2239,8.3122,0;.9345,7.1512,0;2.8965,7.5652,0;1.6071,6.4042,0;.868,-.4978,0;6.8277,-.0006,0;5.8753,-.3057,0;5.8777,1.3139,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;1.2463,8.1014,0;2.5915,6.6074,0;3.2858,.5023,0;-.8653,-.5013,0;3.0028,-1.2636,0;4.2858,.5024,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;6.8291,1.0008,0;5.2858,.5024,0;2.6938,1.3169,0;3.9298,5.1211,0;-1.732,-.0025,0;4.0038,6.5334,0;2.5175,5.1951,0;-.8639,-1.5013,0;.5772,8.8446,0;3.2607,5.8643,0;-.4337,1.2545,0;.868,2.0138,0;2.3777,8.7879,0;.4453,7.048,0;3.3853,7.6706,0;1.4512,5.9292,0;.8677,-.9978,0;7.2313,-.2956,0;5.7203,-.781,0;5.7245,1.7899,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1453,4.3246,0;4.0963,4.0156,0;4.4189,5.2251,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL105856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105856.sdf