CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198743 (2541669)

Formula C₂₄H₂₅FN₄O₃S

MW 468.55

InChIKey MWYOIGHFWHTUSQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 5.2148

PSA 94.37

MR 124.344

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.11641

PM7_Total_Energy_ev -5557.5947

PM7_Electronic_Energy_ev -51214.90604

PM7_Dipole_Debye 3.19762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 423.13

PM7_COSMO_Volue_cubic_ang 549.51

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 2.9896901408450702

OPENEYE_Name 4-[1-(2-fluorophenyl)sulfonylindol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)butanamide

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3F)CCCC(=O)NCCCn4ccnc4

Canonical_SMILES O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1F

InChI 1/C24H25FN4O3S/c25-21-9-2-4-11-23(21)33(31,32)29-17-19(20-8-1-3-10-22(20)29)7-5-12-24(30)27-13-6-15-28-16-14-26-18-28/h1-4,8-11,14,16-18H,5-7,12-13,15H2,(H,27,30)/f/h27H

InChI_3D 1S/C24H25FN4O3S/c25-21-9-2-4-11-23(21)33(31,32)29-17-19(20-8-1-3-10-22(20)29)7-5-12-24(30)27-13-6-15-28-16-14-26-18-28/h1-4,8-11,14,16-18H,5-7,12-13,15H2,(H,27,30)

AuxInfo 1/1/N:1,3,2,4,21,22,19,5,7,6,8,20,24,9,23,10,11,12,14,13,16,15,17,18,32,25,28,26,27,29,30,31,33/E:(31,32)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;;;d5;d11s13;d6s13;d7;d8s16;;s14;s18;s19s20;;s22;s22;s9d12;s10s12s23;s11s15;s18s24;d18;;;s16;s17s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;0,1.0058,0;3.933,5.131,0;4.6044,4.3898,0;.868,-.4978,0;.868,1.5138,0;2.9543,4.9259,0;4.2937,3.4338,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.6436,3.9699,0;3.3118,3.219,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;3.9539,1.959,0;2.0517,2.577,0;1.6649,3.7649,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0875,5.6066,0;5.0933,4.4945,0;.8677,-.9978,0;.868,2.0138,0;2.6202,5.298,0;4.6294,3.0632,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;

Duplicates CHEMBL5198743

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198743.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198743.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198743.sdf

Formula	C₂₄H₂₅FN₄O₃S
MW	468.55
InChIKey	MWYOIGHFWHTUSQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	5.2148
PSA	94.37
MR	124.344
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.11641
PM7_Total_Energy_ev	-5557.5947
PM7_Electronic_Energy_ev	-51214.90604
PM7_Dipole_Debye	3.19762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	423.13
PM7_COSMO_Volue_cubic_ang	549.51
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	2.9896901408450702
OPENEYE_Name	4-[1-(2-fluorophenyl)sulfonylindol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)butanamide
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3F)CCCC(=O)NCCCn4ccnc4
Canonical_SMILES	O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1F
InChI	1/C24H25FN4O3S/c25-21-9-2-4-11-23(21)33(31,32)29-17-19(20-8-1-3-10-22(20)29)7-5-12-24(30)27-13-6-15-28-16-14-26-18-28/h1-4,8-11,14,16-18H,5-7,12-13,15H2,(H,27,30)/f/h27H
InChI_3D	1S/C24H25FN4O3S/c25-21-9-2-4-11-23(21)33(31,32)29-17-19(20-8-1-3-10-22(20)29)7-5-12-24(30)27-13-6-15-28-16-14-26-18-28/h1-4,8-11,14,16-18H,5-7,12-13,15H2,(H,27,30)
AuxInfo	1/1/N:1,3,2,4,21,22,19,5,7,6,8,20,24,9,23,10,11,12,14,13,16,15,17,18,32,25,28,26,27,29,30,31,33/E:(31,32)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;;;d5;d11s13;d6s13;d7;d8s16;;s14;s18;s19s20;;s22;s22;s9d12;s10s12s23;s11s15;s18s24;d18;;;s16;s17s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;0,1.0058,0;3.933,5.131,0;4.6044,4.3898,0;.868,-.4978,0;.868,1.5138,0;2.9543,4.9259,0;4.2937,3.4338,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.6436,3.9699,0;3.3118,3.219,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;3.9539,1.959,0;2.0517,2.577,0;1.6649,3.7649,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0875,5.6066,0;5.0933,4.4945,0;.8677,-.9978,0;.868,2.0138,0;2.6202,5.298,0;4.6294,3.0632,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;
Duplicates	CHEMBL5198743
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198743.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198743.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198743.sdf