CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185552_p0 (2527351)

Formula C₁₇H₂₄N₄OS

MW 332.46

InChIKey XYUYDYYDXPHTQU-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.5196

PSA 76.71

MR 104.056

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.55525

PM7_Total_Energy_ev -3628.37539

PM7_Electronic_Energy_ev -27191.69942

PM7_Dipole_Debye 3.60165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 370.64

PM7_COSMO_Volue_cubic_ang 408.68

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 3.1062648514851485

OPENEYE_Name 3-(4-ethylpiperazin-1-yl)-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)CC)C

Canonical_SMILES CCN1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2

InChI 1/C17H24N4OS/c1-3-20-9-11-21(12-10-20)8-7-15(22)18-17-19-16-13(2)5-4-6-14(16)23-17/h4-6H,3,7-12H2,1-2H3,(H,18,19,22)/f/h18H

InChI_3D 1S/C17H24N4OS/c1-3-20-9-11-21(12-10-20)8-7-15(22)18-17-19-16-13(2)5-4-6-14(16)23-17/h4-6H,3,7-12H2,1-2H3,(H,18,19,22)

AuxInfo 1/1/N:14,13,16,1,2,3,15,17,9,10,11,12,4,6,8,5,7,21,18,19,20,22,23/E:(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;s4;;s8;s14;s15;s5d7;s9s10s16;s11s12s17;s7s8;d8;s6s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.2984,.5013,0;9.2983,2.2361,0;8.2933,.5012,0;8.2932,2.236,0;.8671,-2.2478,0;11.7959,1.3688,0;5.7857,1.3685,0;10.7959,1.3688,0;6.7857,1.3685,0;2.6938,-.3125,0;9.7959,1.3687,0;7.7857,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;9.7686,.3312,0;9.2121,.0088,0;9.2119,2.7286,0;9.7685,2.4062,0;8.3811,.009,0;7.8241,.3284,0;7.824,2.4088,0;8.3809,2.7283,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;11.7959,1.8688,0;12.2959,1.3688,0;11.796,.8688,0;5.7857,1.8685,0;5.7858,.8685,0;10.796,.8688,0;10.7959,1.8688,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;

Duplicates CHEMBL5185552_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p0.sdf

Formula	C₁₇H₂₄N₄OS
MW	332.46
InChIKey	XYUYDYYDXPHTQU-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.5196
PSA	76.71
MR	104.056
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.55525
PM7_Total_Energy_ev	-3628.37539
PM7_Electronic_Energy_ev	-27191.69942
PM7_Dipole_Debye	3.60165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	370.64
PM7_COSMO_Volue_cubic_ang	408.68
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	3.1062648514851485
OPENEYE_Name	3-(4-ethylpiperazin-1-yl)-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)CC)C
Canonical_SMILES	CCN1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2
InChI	1/C17H24N4OS/c1-3-20-9-11-21(12-10-20)8-7-15(22)18-17-19-16-13(2)5-4-6-14(16)23-17/h4-6H,3,7-12H2,1-2H3,(H,18,19,22)/f/h18H
InChI_3D	1S/C17H24N4OS/c1-3-20-9-11-21(12-10-20)8-7-15(22)18-17-19-16-13(2)5-4-6-14(16)23-17/h4-6H,3,7-12H2,1-2H3,(H,18,19,22)
AuxInfo	1/1/N:14,13,16,1,2,3,15,17,9,10,11,12,4,6,8,5,7,21,18,19,20,22,23/E:(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;s4;;s8;s14;s15;s5d7;s9s10s16;s11s12s17;s7s8;d8;s6s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:0,1.0058,0;;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;9.2984,.5013,0;9.2983,2.2361,0;8.2933,.5012,0;8.2932,2.236,0;.8671,-2.2478,0;11.7959,1.3688,0;5.7857,1.3685,0;10.7959,1.3688,0;6.7857,1.3685,0;2.6938,-.3125,0;9.7959,1.3687,0;7.7857,1.3686,0;4.2858,.5024,0;4.2857,2.2344,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;9.7686,.3312,0;9.2121,.0088,0;9.2119,2.7286,0;9.7685,2.4062,0;8.3811,.009,0;7.8241,.3284,0;7.824,2.4088,0;8.3809,2.7283,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;11.7959,1.8688,0;12.2959,1.3688,0;11.796,.8688,0;5.7857,1.8685,0;5.7858,.8685,0;10.796,.8688,0;10.7959,1.8688,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;
Duplicates	CHEMBL5185552_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p0.sdf