CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102533 (2680)

Formula C₂₆H₂₆FN₃O₄S

MW 495.57

InChIKey QXOWCKXRNBDYFR-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 5.542

PSA 109.67

MR 131.948

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.05884

PM7_Total_Energy_ev -5926.43609

PM7_Electronic_Energy_ev -56470.55292

PM7_Dipole_Debye 7.71937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 419.84

PM7_COSMO_Volue_cubic_ang 586.17

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 2.6999252371442837

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

SMILES c1cc2c(cc1CCC(=O)O)c(c(n2CCNS(=O)(=O)c3ccc(cc3)F)C)Cc4ccncc4

Canonical_SMILES OC(=O)CCc1ccc2c(c1)c(Cc1ccncc1)c(n2CCNS(=O)(=O)c1ccc(cc1)F)C

InChI 1/C26H26FN3O4S/c1-18-23(16-20-10-12-28-13-11-20)24-17-19(3-9-26(31)32)2-8-25(24)30(18)15-14-29-35(33,34)22-6-4-21(27)5-7-22/h2,4-8,10-13,17,29H,3,9,14-16H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H26FN3O4S/c1-18-23(16-20-10-12-28-13-11-20)24-17-19(3-9-26(31)32)2-8-25(24)30(18)15-14-29-35(33,34)22-6-4-21(27)5-7-22/h2,4-8,10-13,17,29H,3,9,14-16H2,1H3,(H,31,32)

AuxInfo 1/1/N:21,1,23,3,4,5,6,2,24,7,8,10,11,26,25,22,9,19,13,14,17,18,15,12,16,20,34,27,29,28,30,33,31,32,35/E:(4,5)(6,7)(10,11)(12,13)(31,32)(33,34)/F:21,1,23,3,4,5,6,2,24,7,8,10,11,26,25,22,9,19,13,14,17,18,15,12,16,20,34,27,29,28,33,30,31,32,35/E:(4,5)(6,7)(10,11)(12,13)(33,34)/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s8;s9;s1d9;s7d8;s12;s2d12;s3d4;s5d6;d15;;s19;s14s15;s13;s20s23;;s25;s10d11;s16s19s25;s26;d20;;;s20;s17;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s33;/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;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;1.736,-.0012,0;;3.3117,-2.2146,0;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;4.2858,.5024,0;3.0028,-1.2636,0;-.8653,-.5013,0;-1.7306,-1.0025,0;3.0028,2.268,0;3.3118,3.219,0;3.9329,-4.1267,0;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;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;-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 CHEMBL102533

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102533.sdf

Formula	C₂₆H₂₆FN₃O₄S
MW	495.57
InChIKey	QXOWCKXRNBDYFR-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	5.542
PSA	109.67
MR	131.948
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.05884
PM7_Total_Energy_ev	-5926.43609
PM7_Electronic_Energy_ev	-56470.55292
PM7_Dipole_Debye	7.71937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	419.84
PM7_COSMO_Volue_cubic_ang	586.17
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	2.6999252371442837
OPENEYE_Name	3-[1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-methyl-3-(4-pyridylmethyl)indol-5-yl]propanoic acid
SMILES	c1cc2c(cc1CCC(=O)O)c(c(n2CCNS(=O)(=O)c3ccc(cc3)F)C)Cc4ccncc4
Canonical_SMILES	OC(=O)CCc1ccc2c(c1)c(Cc1ccncc1)c(n2CCNS(=O)(=O)c1ccc(cc1)F)C
InChI	1/C26H26FN3O4S/c1-18-23(16-20-10-12-28-13-11-20)24-17-19(3-9-26(31)32)2-8-25(24)30(18)15-14-29-35(33,34)22-6-4-21(27)5-7-22/h2,4-8,10-13,17,29H,3,9,14-16H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H26FN3O4S/c1-18-23(16-20-10-12-28-13-11-20)24-17-19(3-9-26(31)32)2-8-25(24)30(18)15-14-29-35(33,34)22-6-4-21(27)5-7-22/h2,4-8,10-13,17,29H,3,9,14-16H2,1H3,(H,31,32)
AuxInfo	1/1/N:21,1,23,3,4,5,6,2,24,7,8,10,11,26,25,22,9,19,13,14,17,18,15,12,16,20,34,27,29,28,30,33,31,32,35/E:(4,5)(6,7)(10,11)(12,13)(31,32)(33,34)/F:21,1,23,3,4,5,6,2,24,7,8,10,11,26,25,22,9,19,13,14,17,18,15,12,16,20,34,27,29,28,33,30,31,32,35/E:(4,5)(6,7)(10,11)(12,13)(33,34)/CRV:35.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s8;s9;s1d9;s7d8;s12;s2d12;s3d4;s5d6;d15;;s19;s14s15;s13;s20s23;;s25;s10d11;s16s19s25;s26;d20;;;s20;s17;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s33;/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;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;1.736,-.0012,0;;3.3117,-2.2146,0;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;4.2858,.5024,0;3.0028,-1.2636,0;-.8653,-.5013,0;-1.7306,-1.0025,0;3.0028,2.268,0;3.3118,3.219,0;3.9329,-4.1267,0;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;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;-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	CHEMBL102533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102533.sdf