CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102692 (2821)

Formula C₂₄H₂₅FN₄O₄S

MW 484.55

InChIKey RMGXUWDQFIYRBZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 11

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 2.11

logP 4.801

PSA 114.6

MR 126.234

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.1258

PM7_Total_Energy_ev -5852.98184

PM7_Electronic_Energy_ev -50900.36729

PM7_Dipole_Debye 6.1747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 466.03

PM7_COSMO_Volue_cubic_ang 558.51

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 3.102142871235039

OPENEYE_Name 3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(imidazol-1-ylmethyl)-3-methyl-indol-5-yl]propanoic acid

SMILES c1cc2c(cc1CCC(=O)O)c(c(n2CCNS(=O)(=O)c3ccc(cc3)F)Cn4ccnc4)C

Canonical_SMILES OC(=O)CCc1ccc2c(c1)c(C)c(n2CCNS(=O)(=O)c1ccc(cc1)F)Cn1cncc1

InChI 1/C24H25FN4O4S/c1-17-21-14-18(3-9-24(30)31)2-8-22(21)29(23(17)15-28-12-10-26-16-28)13-11-27-34(32,33)20-6-4-19(25)5-7-20/h2,4-8,10,12,14,16,27H,3,9,11,13,15H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C24H25FN4O4S/c1-17-21-14-18(3-9-24(30)31)2-8-22(21)29(23(17)15-28-12-10-26-16-28)13-11-27-34(32,33)20-6-4-19(25)5-7-20/h2,4-8,10,12,14,16,27H,3,9,11,13,15H2,1H3,(H,30,31)

AuxInfo 1/1/N:19,1,20,3,4,5,6,2,22,8,24,9,23,7,21,10,13,12,15,16,11,14,17,18,33,25,28,26,27,29,32,30,31,34/E:(4,5)(6,7)(30,31)(32,33)/F:19,1,20,3,4,5,6,2,22,8,24,9,23,7,21,10,13,12,15,16,11,14,17,18,33,25,28,26,27,32,29,30,31,34/E:(4,5)(6,7)(32,33)/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s7;s1d7;s11;s2d11;s3d4;s5d6;d13;;s13;s12;s17;s18s20;;s23;s8d10;s9s10s21;s14s17s23;s24;d18;;;s18;s15;s16s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s32;/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;-2.5959,-1.5038,0;3.0028,-1.2636,0;-.8653,-.5013,0;4.2858,.5024,0;-1.7306,-1.0025,0;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;-3.4627,-1.005,0;3.6948,5.5824,0;2.2085,4.2441,0;-2.5945,-2.5038,0;.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;-.6147,-.9339,0;-1.1159,-.0686,0;4.2858,1.0024,0;4.2858,.0024,0;-1.9812,-.5699,0;-1.48,-1.4352,0;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;-3.0271,-2.7544,0;

Duplicates CHEMBL102692

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102692.sdf

Formula	C₂₄H₂₅FN₄O₄S
MW	484.55
InChIKey	RMGXUWDQFIYRBZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	11
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	2.11
logP	4.801
PSA	114.6
MR	126.234
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.1258
PM7_Total_Energy_ev	-5852.98184
PM7_Electronic_Energy_ev	-50900.36729
PM7_Dipole_Debye	6.1747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	466.03
PM7_COSMO_Volue_cubic_ang	558.51
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	3.102142871235039
OPENEYE_Name	3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(imidazol-1-ylmethyl)-3-methyl-indol-5-yl]propanoic acid
SMILES	c1cc2c(cc1CCC(=O)O)c(c(n2CCNS(=O)(=O)c3ccc(cc3)F)Cn4ccnc4)C
Canonical_SMILES	OC(=O)CCc1ccc2c(c1)c(C)c(n2CCNS(=O)(=O)c1ccc(cc1)F)Cn1cncc1
InChI	1/C24H25FN4O4S/c1-17-21-14-18(3-9-24(30)31)2-8-22(21)29(23(17)15-28-12-10-26-16-28)13-11-27-34(32,33)20-6-4-19(25)5-7-20/h2,4-8,10,12,14,16,27H,3,9,11,13,15H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C24H25FN4O4S/c1-17-21-14-18(3-9-24(30)31)2-8-22(21)29(23(17)15-28-12-10-26-16-28)13-11-27-34(32,33)20-6-4-19(25)5-7-20/h2,4-8,10,12,14,16,27H,3,9,11,13,15H2,1H3,(H,30,31)
AuxInfo	1/1/N:19,1,20,3,4,5,6,2,22,8,24,9,23,7,21,10,13,12,15,16,11,14,17,18,33,25,28,26,27,29,32,30,31,34/E:(4,5)(6,7)(30,31)(32,33)/F:19,1,20,3,4,5,6,2,22,8,24,9,23,7,21,10,13,12,15,16,11,14,17,18,33,25,28,26,27,32,29,30,31,34/E:(4,5)(6,7)(32,33)/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d8;;s7;s1d7;s11;s2d11;s3d4;s5d6;d13;;s13;s12;s17;s18s20;;s23;s8d10;s9s10s21;s14s17s23;s24;d18;;;s18;s15;s16s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s32;/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;-2.5959,-1.5038,0;3.0028,-1.2636,0;-.8653,-.5013,0;4.2858,.5024,0;-1.7306,-1.0025,0;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;-3.4627,-1.005,0;3.6948,5.5824,0;2.2085,4.2441,0;-2.5945,-2.5038,0;.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;-.6147,-.9339,0;-1.1159,-.0686,0;4.2858,1.0024,0;4.2858,.0024,0;-1.9812,-.5699,0;-1.48,-1.4352,0;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;-3.0271,-2.7544,0;
Duplicates	CHEMBL102692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102692.sdf