CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187308_p0 (2529203)

Formula C₂₄H₂₇FN₄O₄S

MW 486.56

InChIKey MUJGVEFQIGEKKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 4.65578

PSA 128.61

MR 130.18

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.61134

PM7_Total_Energy_ev -5880.22961

PM7_Electronic_Energy_ev -53531.75001

PM7_Dipole_Debye 8.10891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.79

PM7_COSMO_Area_square_ang 464.93

PM7_COSMO_Volue_cubic_ang 566

PM7_Electron_Affinity_ev 1.79

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 4.063813384113167

OPENEYE_Name ~{N}-(5-butanoyl-3-cyano-6-methyl-2-pyridyl)-~{N}-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide

SMILES C(#N)c1cc(c(nc1N(C(=O)C2CCNCC2)S(=O)(=O)Cc3cccc(c3)F)C)C(=O)CCC

Canonical_SMILES CCCC(=O)c1cc(C#N)c(nc1C)N(S(=O)(=O)Cc1cccc(c1)F)C(=O)C1CCNCC1

InChI 1/C24H27FN4O4S/c1-3-5-22(30)21-13-19(14-26)23(28-16(21)2)29(24(31)18-8-10-27-11-9-18)34(32,33)15-17-6-4-7-20(25)12-17/h4,6-7,12-13,18,27H,3,5,8-11,15H2,1-2H3

InChI_3D 1S/C24H27FN4O4S/c1-3-5-22(30)21-13-19(14-26)23(28-16(21)2)29(24(31)18-8-10-27-11-9-18)34(32,33)15-17-6-4-7-20(25)12-17/h4,6-7,12-13,18,27H,3,5,8-11,15H2,1-2H3

AuxInfo 1/0/N:21,20,24,2,23,3,4,15,16,17,18,6,5,1,22,11,9,19,7,10,8,13,12,14,33,25,27,26,28,29,30,31,32,34/E:(8,9)(10,11)(32,33)/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1d5;s5;s3d6;d4s6;d8;s7;s8;;;;s15;s16;s14s15s16;s11;;s9;s13;s21s23;t1;s11d12;s17s18;s12s14;d13;d14;;;s10;s22s28d31d32;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:-1.7328,-.0038,0;-5.8401,-.6408,0;-4.9778,-.1345,0;-6.7129,-.142,0;;-5.852,1.3643,0;-.8675,.4975,0;.8675,.4975,0;-4.9793,.8656,0;-6.7232,.8631,0;.8675,1.5027,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.3886,3.3732,0;.1094,4.4254,0;-1.5222,5.0156,0;.4513,5.3707,0;-1.1802,5.9609,0;-.8756,4.2527,0;2.3856,2.3732,0;1.7284,-3.0038,0;-4.1147,1.3681,0;1.7313,-1.0038,0;1.7299,-2.0038,0;-2.5981,-.505,0;0,2.0104,0;-.1918,6.1432,0;-2.3856,2.3732,0;2.5995,.495,0;-3.2561,3.8707,0;-3.7527,2.7352,0;-2.7476,1.0061,0;-7.5914,1.3592,0;-3.2502,1.8707,0;-5.8372,-1.1408,0;-4.5437,-.3826,0;-7.144,-.3952,0;0,-.5,0;-5.8527,1.8643,0;.1094,3.9254,0;.6019,4.3391,0;-1.9559,5.2643,0;-1.842,4.6313,0;.8843,5.1207,0;.7734,5.7531,0;-1.1832,6.4609,0;-1.673,6.0457,0;-.7041,3.783,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;2.2284,-3.0045,0;1.2284,-3.003,0;1.7277,-3.5038,0;-4.366,1.8004,0;-3.8634,.9358,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;-.0217,6.6134,0;

Duplicates CHEMBL5187308_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p0.sdf

Formula	C₂₄H₂₇FN₄O₄S
MW	486.56
InChIKey	MUJGVEFQIGEKKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	4.65578
PSA	128.61
MR	130.18
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.61134
PM7_Total_Energy_ev	-5880.22961
PM7_Electronic_Energy_ev	-53531.75001
PM7_Dipole_Debye	8.10891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.79
PM7_COSMO_Area_square_ang	464.93
PM7_COSMO_Volue_cubic_ang	566
PM7_Electron_Affinity_ev	1.79
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	4.063813384113167
OPENEYE_Name	~{N}-(5-butanoyl-3-cyano-6-methyl-2-pyridyl)-~{N}-[(3-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILES	C(#N)c1cc(c(nc1N(C(=O)C2CCNCC2)S(=O)(=O)Cc3cccc(c3)F)C)C(=O)CCC
Canonical_SMILES	CCCC(=O)c1cc(C#N)c(nc1C)N(S(=O)(=O)Cc1cccc(c1)F)C(=O)C1CCNCC1
InChI	1/C24H27FN4O4S/c1-3-5-22(30)21-13-19(14-26)23(28-16(21)2)29(24(31)18-8-10-27-11-9-18)34(32,33)15-17-6-4-7-20(25)12-17/h4,6-7,12-13,18,27H,3,5,8-11,15H2,1-2H3
InChI_3D	1S/C24H27FN4O4S/c1-3-5-22(30)21-13-19(14-26)23(28-16(21)2)29(24(31)18-8-10-27-11-9-18)34(32,33)15-17-6-4-7-20(25)12-17/h4,6-7,12-13,18,27H,3,5,8-11,15H2,1-2H3
AuxInfo	1/0/N:21,20,24,2,23,3,4,15,16,17,18,6,5,1,22,11,9,19,7,10,8,13,12,14,33,25,27,26,28,29,30,31,32,34/E:(8,9)(10,11)(32,33)/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1d5;s5;s3d6;d4s6;d8;s7;s8;;;;s15;s16;s14s15s16;s11;;s9;s13;s21s23;t1;s11d12;s17s18;s12s14;d13;d14;;;s10;s22s28d31d32;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:-1.7328,-.0038,0;-5.8401,-.6408,0;-4.9778,-.1345,0;-6.7129,-.142,0;;-5.852,1.3643,0;-.8675,.4975,0;.8675,.4975,0;-4.9793,.8656,0;-6.7232,.8631,0;.8675,1.5027,0;-.8675,1.5027,0;1.7328,-.0038,0;-2.3886,3.3732,0;.1094,4.4254,0;-1.5222,5.0156,0;.4513,5.3707,0;-1.1802,5.9609,0;-.8756,4.2527,0;2.3856,2.3732,0;1.7284,-3.0038,0;-4.1147,1.3681,0;1.7313,-1.0038,0;1.7299,-2.0038,0;-2.5981,-.505,0;0,2.0104,0;-.1918,6.1432,0;-2.3856,2.3732,0;2.5995,.495,0;-3.2561,3.8707,0;-3.7527,2.7352,0;-2.7476,1.0061,0;-7.5914,1.3592,0;-3.2502,1.8707,0;-5.8372,-1.1408,0;-4.5437,-.3826,0;-7.144,-.3952,0;0,-.5,0;-5.8527,1.8643,0;.1094,3.9254,0;.6019,4.3391,0;-1.9559,5.2643,0;-1.842,4.6313,0;.8843,5.1207,0;.7734,5.7531,0;-1.1832,6.4609,0;-1.673,6.0457,0;-.7041,3.783,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;2.2284,-3.0045,0;1.2284,-3.003,0;1.7277,-3.5038,0;-4.366,1.8004,0;-3.8634,.9358,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;-.0217,6.6134,0;
Duplicates	CHEMBL5187308_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p0.sdf