CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194936_p0 (2537593)

Formula C₂₄H₃₇N₅OS

MW 443.65

InChIKey USUFEOMHJBVZED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.0063

PSA 83.71

MR 141.44

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.56257

PM7_Total_Energy_ev -4849.99195

PM7_Electronic_Energy_ev -44621.15507

PM7_Dipole_Debye 6.51377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 478.68

PM7_COSMO_Volue_cubic_ang 565.51

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 2.342389320705421

OPENEYE_Name 1-[4-ethyl-5-[2-[4-[(1-ethyl-4-piperidyl)methyl]piperazin-1-yl]thiazol-4-yl]-2-methyl-1~{H}-pyrrol-3-yl]ethanone

SMILES c1c(nc(s1)N2CCN(CC2)CC3CCN(CC3)CC)c4c(c(c([nH]4)C)C(=O)C)CC

Canonical_SMILES CCN1CCC(CC1)CN1CCN(CC1)c1scc(n1)c1[nH]c(c(c1CC)C(=O)C)C

InChI 1/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3

InChI_3D 1S/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3

AuxInfo 1/0/N:20,21,18,19,22,24,9,10,11,12,15,16,13,14,23,1,6,8,17,3,4,2,5,7,26,25,29,28,27,30,31/E:(7,8)(9,10)(11,12)(13,14)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;;;s13;s14;s9s10;s6;s8;;;s3s20;s17;s21;s4d7;s5s6;s7s13s14;s15s16s23;s11s12s24;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:3.824,-5.3426,0;6.9361,-5.8055,0;5.9369,-5.873,0;4.5916,-4.7016,0;5.5616,-4.9444,0;7.1777,-4.8352,0;3.2168,-3.8412,0;7.5781,-6.5723,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9203,-2.1361,0;1.5902,-3.2499,0;2.2749,-1.3655,0;.9449,-2.4793,0;;8.106,-4.4632,0;8.5631,-6.3997,0;4.8751,-7.5679,0;0,4.0104,0;5.406,-6.7205,0;.642,-.7667,0;0,3.0104,0;4.2161,-3.7732,0;6.3325,-4.3002,0;2.5747,-3.0745,0;1.2841,-1.5333,0;0,2.0104,0;7.2351,-7.5116,0;2.9738,-4.8158,0;3.8593,-5.8414,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.3526,-2.3873,0;3.2424,-1.7537,0;1.1572,-3.4999,0;1.7617,-3.7196,0;2.7087,-1.1168,0;2.1062,-.8948,0;.5112,-2.2306,0;.6239,-2.8627,0;-.321,-.3833,0;7.92,-3.9991,0;8.292,-4.9273,0;8.5701,-4.2772,0;8.4768,-5.9072,0;8.6494,-6.8922,0;9.0556,-6.3134,0;4.4513,-7.3024,0;5.2988,-7.8334,0;4.6096,-7.9916,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;4.9822,-6.455,0;5.8297,-6.9859,0;1.0254,-.4456,0;.2587,-1.0877,0;.5,3.0104,0;-.5,3.0104,0;6.2995,-3.8013,0;

Duplicates CHEMBL5194936_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p0.sdf

Formula	C₂₄H₃₇N₅OS
MW	443.65
InChIKey	USUFEOMHJBVZED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.0063
PSA	83.71
MR	141.44
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.56257
PM7_Total_Energy_ev	-4849.99195
PM7_Electronic_Energy_ev	-44621.15507
PM7_Dipole_Debye	6.51377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	478.68
PM7_COSMO_Volue_cubic_ang	565.51
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	2.342389320705421
OPENEYE_Name	1-[4-ethyl-5-[2-[4-[(1-ethyl-4-piperidyl)methyl]piperazin-1-yl]thiazol-4-yl]-2-methyl-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1c(nc(s1)N2CCN(CC2)CC3CCN(CC3)CC)c4c(c(c([nH]4)C)C(=O)C)CC
Canonical_SMILES	CCN1CCC(CC1)CN1CCN(CC1)c1scc(n1)c1[nH]c(c(c1CC)C(=O)C)C
InChI	1/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3
InChI_3D	1S/C24H37N5OS/c1-5-20-22(18(4)30)17(3)25-23(20)21-16-31-24(26-21)29-13-11-28(12-14-29)15-19-7-9-27(6-2)10-8-19/h16,19,25H,5-15H2,1-4H3
AuxInfo	1/0/N:20,21,18,19,22,24,9,10,11,12,15,16,13,14,23,1,6,8,17,3,4,2,5,7,26,25,29,28,27,30,31/E:(7,8)(9,10)(11,12)(13,14)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d3s4;d2;;s2;;;s9;s10;;;s13;s14;s9s10;s6;s8;;;s3s20;s17;s21;s4d7;s5s6;s7s13s14;s15s16s23;s11s12s24;d8;s1s7;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:3.824,-5.3426,0;6.9361,-5.8055,0;5.9369,-5.873,0;4.5916,-4.7016,0;5.5616,-4.9444,0;7.1777,-4.8352,0;3.2168,-3.8412,0;7.5781,-6.5723,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9203,-2.1361,0;1.5902,-3.2499,0;2.2749,-1.3655,0;.9449,-2.4793,0;;8.106,-4.4632,0;8.5631,-6.3997,0;4.8751,-7.5679,0;0,4.0104,0;5.406,-6.7205,0;.642,-.7667,0;0,3.0104,0;4.2161,-3.7732,0;6.3325,-4.3002,0;2.5747,-3.0745,0;1.2841,-1.5333,0;0,2.0104,0;7.2351,-7.5116,0;2.9738,-4.8158,0;3.8593,-5.8414,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.3526,-2.3873,0;3.2424,-1.7537,0;1.1572,-3.4999,0;1.7617,-3.7196,0;2.7087,-1.1168,0;2.1062,-.8948,0;.5112,-2.2306,0;.6239,-2.8627,0;-.321,-.3833,0;7.92,-3.9991,0;8.292,-4.9273,0;8.5701,-4.2772,0;8.4768,-5.9072,0;8.6494,-6.8922,0;9.0556,-6.3134,0;4.4513,-7.3024,0;5.2988,-7.8334,0;4.6096,-7.9916,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;4.9822,-6.455,0;5.8297,-6.9859,0;1.0254,-.4456,0;.2587,-1.0877,0;.5,3.0104,0;-.5,3.0104,0;6.2995,-3.8013,0;
Duplicates	CHEMBL5194936_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194936_p0.sdf