CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187308_p7 (2529204)

Formula C₂₄H₂₈FN₄O₄S

MW 487.57

InChIKey MUJGVEFQIGEKKA-CYVVVLGBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 4.86998

PSA 133.19

MR 131.143

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.52475

PM7_Total_Energy_ev -5887.34142

PM7_Electronic_Energy_ev -54112.32172

PM7_Dipole_Debye 21.52865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.616

PM7_LUMO_Energy_ev -3.985

PM7_COSMO_Area_square_ang 467.22

PM7_COSMO_Volue_cubic_ang 568.03

PM7_Electron_Affinity_ev 3.985

PM7_Ionization_Energy_ev 11.616

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -7.8005

PM7_Electronigativity_ev 7.8005

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 7.973764939064343

OPENEYE_Name ~{N}-(5-butanoyl-3-cyano-6-methyl-2-pyridyl)-~{N}-[(3-fluorophenyl)methylsulfonyl]piperidin-1-ium-4-carboxamide

SMILES C(#N)c1cc(c(nc1N(C(=O)C2CC[NH2+]CC2)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)C1CC[NH2+]CC1

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/p+1/fC24H28FN4O4S/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.2412,6.3932,0;-.3646,6.6124,0;

Duplicates CHEMBL5187308_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p7.sdf

Formula	C₂₄H₂₈FN₄O₄S
MW	487.57
InChIKey	MUJGVEFQIGEKKA-CYVVVLGBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	4.86998
PSA	133.19
MR	131.143
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.52475
PM7_Total_Energy_ev	-5887.34142
PM7_Electronic_Energy_ev	-54112.32172
PM7_Dipole_Debye	21.52865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.616
PM7_LUMO_Energy_ev	-3.985
PM7_COSMO_Area_square_ang	467.22
PM7_COSMO_Volue_cubic_ang	568.03
PM7_Electron_Affinity_ev	3.985
PM7_Ionization_Energy_ev	11.616
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-7.8005
PM7_Electronigativity_ev	7.8005
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	7.973764939064343
OPENEYE_Name	~{N}-(5-butanoyl-3-cyano-6-methyl-2-pyridyl)-~{N}-[(3-fluorophenyl)methylsulfonyl]piperidin-1-ium-4-carboxamide
SMILES	C(#N)c1cc(c(nc1N(C(=O)C2CC[NH2+]CC2)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)C1CC[NH2+]CC1
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/p+1/fC24H28FN4O4S/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;.2412,6.3932,0;-.3646,6.6124,0;
Duplicates	CHEMBL5187308_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187308_p7.sdf