CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102360 (2515)

Formula C₂₂H₂₁FN₄O₄S

MW 456.49

InChIKey YOGCBYUVQAPWRU-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

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 1.94

logP 4.482

PSA 114.6

MR 116.841

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.22614

PM7_Total_Energy_ev -5553.1902

PM7_Electronic_Energy_ev -46518.91867

PM7_Dipole_Debye 4.6559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 423.82

PM7_COSMO_Volue_cubic_ang 513.29

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 3.1238825518485123

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

SMILES c1cc2c(cc1C(=O)O)c(c(n2CCNS(=O)(=O)c3ccc(cc3)F)Cn4ccnc4)C

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)NCCn1c2ccc(cc2c(c1Cn1cncc1)C)C(=O)O

InChI 1/C22H21FN4O4S/c1-15-19-12-16(22(28)29)2-7-20(19)27(21(15)13-26-10-8-24-14-26)11-9-25-32(30,31)18-5-3-17(23)4-6-18/h2-8,10,12,14,25H,9,11,13H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C22H21FN4O4S/c1-15-19-12-16(22(28)29)2-7-20(19)27(21(15)13-26-10-8-24-14-26)11-9-25-32(30,31)18-5-3-17(23)4-6-18/h2-8,10,12,14,25H,9,11,13H2,1H3,(H,28,29)

AuxInfo 1/1/N:19,1,3,4,5,6,2,8,22,9,21,7,20,10,13,12,15,16,11,14,17,18,31,23,26,24,25,27,30,28,29,32/E:(3,4)(5,6)(28,29)(30,31)/F:19,1,3,4,5,6,2,8,22,9,21,7,20,10,13,12,15,16,11,14,17,18,31,23,26,24,25,30,27,28,29,32/E:(3,4)(5,6)(30,31)/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s7;s1d7;s11;s2d11;s3d4;s5d6;d13;s12;s13;s17;;s21;s8d10;s9s10s20;s14s17s21;s22;d18;;;s18;s15;s16s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s30;/rC:0,1.0058,0;.868,1.5138,0;1.9149,7.3611,0;.6255,6.2002,0;2.5875,6.6141,0;1.2981,5.4532,0;.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;.9373,7.1504,0;2.2825,5.6564,0;3.2858,.5023,0;-.8653,-.5013,0;3.0028,-1.2636,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;6.8291,1.0008,0;5.2858,.5024,0;2.6938,1.3169,0;3.6208,4.1701,0;-1.732,-.0025,0;3.6948,5.5824,0;2.2085,4.2441,0;-.8639,-1.5013,0;.2682,7.8935,0;2.9517,4.9132,0;-.4337,1.2545,0;.868,2.0138,0;2.0687,7.8369,0;.1363,6.0969,0;3.0762,6.7195,0;1.1422,4.9781,0;.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;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;4.1099,4.274,0;-1.2965,-1.7519,0;

Duplicates CHEMBL102360

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102360.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102360.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102360.sdf

Formula	C₂₂H₂₁FN₄O₄S
MW	456.49
InChIKey	YOGCBYUVQAPWRU-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
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	1.94
logP	4.482
PSA	114.6
MR	116.841
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.22614
PM7_Total_Energy_ev	-5553.1902
PM7_Electronic_Energy_ev	-46518.91867
PM7_Dipole_Debye	4.6559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	423.82
PM7_COSMO_Volue_cubic_ang	513.29
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	3.1238825518485123
OPENEYE_Name	1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(imidazol-1-ylmethyl)-3-methyl-indole-5-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)c(c(n2CCNS(=O)(=O)c3ccc(cc3)F)Cn4ccnc4)C
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)NCCn1c2ccc(cc2c(c1Cn1cncc1)C)C(=O)O
InChI	1/C22H21FN4O4S/c1-15-19-12-16(22(28)29)2-7-20(19)27(21(15)13-26-10-8-24-14-26)11-9-25-32(30,31)18-5-3-17(23)4-6-18/h2-8,10,12,14,25H,9,11,13H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C22H21FN4O4S/c1-15-19-12-16(22(28)29)2-7-20(19)27(21(15)13-26-10-8-24-14-26)11-9-25-32(30,31)18-5-3-17(23)4-6-18/h2-8,10,12,14,25H,9,11,13H2,1H3,(H,28,29)
AuxInfo	1/1/N:19,1,3,4,5,6,2,8,22,9,21,7,20,10,13,12,15,16,11,14,17,18,31,23,26,24,25,27,30,28,29,32/E:(3,4)(5,6)(28,29)(30,31)/F:19,1,3,4,5,6,2,8,22,9,21,7,20,10,13,12,15,16,11,14,17,18,31,23,26,24,25,30,27,28,29,32/E:(3,4)(5,6)(30,31)/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s7;s1d7;s11;s2d11;s3d4;s5d6;d13;s12;s13;s17;;s21;s8d10;s9s10s20;s14s17s21;s22;d18;;;s18;s15;s16s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s30;/rC:0,1.0058,0;.868,1.5138,0;1.9149,7.3611,0;.6255,6.2002,0;2.5875,6.6141,0;1.2981,5.4532,0;.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;.9373,7.1504,0;2.2825,5.6564,0;3.2858,.5023,0;-.8653,-.5013,0;3.0028,-1.2636,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;6.8291,1.0008,0;5.2858,.5024,0;2.6938,1.3169,0;3.6208,4.1701,0;-1.732,-.0025,0;3.6948,5.5824,0;2.2085,4.2441,0;-.8639,-1.5013,0;.2682,7.8935,0;2.9517,4.9132,0;-.4337,1.2545,0;.868,2.0138,0;2.0687,7.8369,0;.1363,6.0969,0;3.0762,6.7195,0;1.1422,4.9781,0;.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;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;4.1099,4.274,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL102360
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102360.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102360.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102360.sdf