CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190691_p7 (2532938)

Formula C₂₅H₃₁N₄O₄S

MW 483.6

InChIKey PCNKCEIZBPALAQ-GLSSVNAMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 10

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 2.49

logP 4.77338

PSA 133.19

MR 135.992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.58829

PM7_Total_Energy_ev -5585.13378

PM7_Electronic_Energy_ev -53571.30578

PM7_Dipole_Debye 23.05098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.278

PM7_LUMO_Energy_ev -3.935

PM7_COSMO_Area_square_ang 482.07

PM7_COSMO_Volue_cubic_ang 582.14

PM7_Electron_Affinity_ev 3.935

PM7_Ionization_Energy_ev 11.278

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -7.6065

PM7_Electronigativity_ev 7.6065

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 7.879455569930546

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

SMILES C(#N)c1cc(c(nc1N(C(=O)C2CC[NH2+]CC2)S(=O)(=O)CCc3ccccc3)C)C(=O)CCC

Canonical_SMILES CCCC(=O)c1cc(C#N)c(nc1C)N(S(=O)(=O)CCc1ccccc1)C(=O)C1CC[NH2+]CC1

InChI 1/C25H30N4O4S/c1-3-7-23(30)22-16-21(17-26)24(28-18(22)2)29(25(31)20-10-13-27-14-11-20)34(32,33)15-12-19-8-5-4-6-9-19/h4-6,8-9,16,20,27H,3,7,10-15H2,1-2H3/p+1/fC25H31N4O4S/h27H/q+1

InChI_3D 1S/C25H30N4O4S/c1-3-7-23(30)22-16-21(17-26)24(28-18(22)2)29(25(31)20-10-13-27-14-11-20)34(32,33)15-12-19-8-5-4-6-9-19/h4-6,8-9,16,20,27H,3,7,10-15H2,1-2H3/p+1

AuxInfo 1/1/N:21,20,24,2,3,4,23,5,6,15,16,22,17,18,25,7,1,11,10,19,8,9,13,12,14,26,28,27,29,30,31,32,33,34/E:(5,6)(8,9)(10,11)(13,14)(32,33)/F:m/E:m/CRV:34.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1d7;s7;d5s6;d9;s8;s9;;;;s15;s16;s14s15s16;s11;;s10;s13;s21s23;s22;t1;s11d12;s17s18;s12s14;d13;d14;;;s25s29d32d33;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;/rC:-2.3818,-.3797,0;-6.9313,-1.0204,0;-6.9371,-.0204,0;-6.0652,-1.5204,0;-6.0681,.4848,0;-5.1961,-1.0152,0;;-.8675,.4975,0;.8675,.4975,0;-5.1932,-.0101,0;.8675,1.5027,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.7379,3.0001,0;.76,4.0524,0;-.8715,4.6425,0;1.1019,4.9976,0;-.5296,5.5878,0;-.225,3.8796,0;2.3856,2.3732,0;1.7284,-3.0038,0;-4.3286,.4925,0;1.7313,-1.0038,0;1.7299,-2.0038,0;-3.4641,.995,0;-3.2471,-.881,0;0,2.0104,0;.4589,5.7701,0;-1.735,2.0001,0;2.5995,.495,0;-2.6054,3.4976,0;-3.1021,2.3621,0;-2.097,.633,0;-2.5995,1.4976,0;-7.3635,-1.2717,0;-7.3712,.2277,0;-6.0644,-2.0204,0;-6.071,.9848,0;-4.7631,-1.2652,0;0,-.5,0;.76,3.5524,0;1.2525,3.966,0;-1.3053,4.8912,0;-1.1914,4.2582,0;1.5349,4.7476,0;1.4241,5.38,0;-.5326,6.0878,0;-1.0224,5.6727,0;-.0535,3.4099,0;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;-4.5799,.9248,0;-4.0774,.0602,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;-3.7154,1.4273,0;-3.2128,.5628,0;.8919,6.0201,0;.286,6.2393,0;

Duplicates CHEMBL5190691_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190691_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190691_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190691_p7.sdf

Formula	C₂₅H₃₁N₄O₄S
MW	483.6
InChIKey	PCNKCEIZBPALAQ-GLSSVNAMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	10
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	2.49
logP	4.77338
PSA	133.19
MR	135.992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.58829
PM7_Total_Energy_ev	-5585.13378
PM7_Electronic_Energy_ev	-53571.30578
PM7_Dipole_Debye	23.05098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.278
PM7_LUMO_Energy_ev	-3.935
PM7_COSMO_Area_square_ang	482.07
PM7_COSMO_Volue_cubic_ang	582.14
PM7_Electron_Affinity_ev	3.935
PM7_Ionization_Energy_ev	11.278
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-7.6065
PM7_Electronigativity_ev	7.6065
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	7.879455569930546
OPENEYE_Name	~{N}-(5-butanoyl-3-cyano-6-methyl-2-pyridyl)-~{N}-(2-phenylethylsulfonyl)piperidin-1-ium-4-carboxamide
SMILES	C(#N)c1cc(c(nc1N(C(=O)C2CC[NH2+]CC2)S(=O)(=O)CCc3ccccc3)C)C(=O)CCC
Canonical_SMILES	CCCC(=O)c1cc(C#N)c(nc1C)N(S(=O)(=O)CCc1ccccc1)C(=O)C1CC[NH2+]CC1
InChI	1/C25H30N4O4S/c1-3-7-23(30)22-16-21(17-26)24(28-18(22)2)29(25(31)20-10-13-27-14-11-20)34(32,33)15-12-19-8-5-4-6-9-19/h4-6,8-9,16,20,27H,3,7,10-15H2,1-2H3/p+1/fC25H31N4O4S/h27H/q+1
InChI_3D	1S/C25H30N4O4S/c1-3-7-23(30)22-16-21(17-26)24(28-18(22)2)29(25(31)20-10-13-27-14-11-20)34(32,33)15-12-19-8-5-4-6-9-19/h4-6,8-9,16,20,27H,3,7,10-15H2,1-2H3/p+1
AuxInfo	1/1/N:21,20,24,2,3,4,23,5,6,15,16,22,17,18,25,7,1,11,10,19,8,9,13,12,14,26,28,27,29,30,31,32,33,34/E:(5,6)(8,9)(10,11)(13,14)(32,33)/F:m/E:m/CRV:34.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1d7;s7;d5s6;d9;s8;s9;;;;s15;s16;s14s15s16;s11;;s10;s13;s21s23;s22;t1;s11d12;s17s18;s12s14;d13;d14;;;s25s29d32d33;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;/rC:-2.3818,-.3797,0;-6.9313,-1.0204,0;-6.9371,-.0204,0;-6.0652,-1.5204,0;-6.0681,.4848,0;-5.1961,-1.0152,0;;-.8675,.4975,0;.8675,.4975,0;-5.1932,-.0101,0;.8675,1.5027,0;-.8675,1.5027,0;1.7328,-.0038,0;-1.7379,3.0001,0;.76,4.0524,0;-.8715,4.6425,0;1.1019,4.9976,0;-.5296,5.5878,0;-.225,3.8796,0;2.3856,2.3732,0;1.7284,-3.0038,0;-4.3286,.4925,0;1.7313,-1.0038,0;1.7299,-2.0038,0;-3.4641,.995,0;-3.2471,-.881,0;0,2.0104,0;.4589,5.7701,0;-1.735,2.0001,0;2.5995,.495,0;-2.6054,3.4976,0;-3.1021,2.3621,0;-2.097,.633,0;-2.5995,1.4976,0;-7.3635,-1.2717,0;-7.3712,.2277,0;-6.0644,-2.0204,0;-6.071,.9848,0;-4.7631,-1.2652,0;0,-.5,0;.76,3.5524,0;1.2525,3.966,0;-1.3053,4.8912,0;-1.1914,4.2582,0;1.5349,4.7476,0;1.4241,5.38,0;-.5326,6.0878,0;-1.0224,5.6727,0;-.0535,3.4099,0;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;-4.5799,.9248,0;-4.0774,.0602,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;-3.7154,1.4273,0;-3.2128,.5628,0;.8919,6.0201,0;.286,6.2393,0;
Duplicates	CHEMBL5190691_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190691_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190691_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190691_p7.sdf