CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185552_p7 (2527352)

Formula C₁₇H₂₅N₄OS

MW 333.47

InChIKey XYUYDYYDXPHTQU-YETXBOGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.7338

PSA 77.91

MR 105.018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.15917

PM7_Total_Energy_ev -3635.59667

PM7_Electronic_Energy_ev -27620.2064

PM7_Dipole_Debye 16.69864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.734

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 371.99

PM7_COSMO_Volue_cubic_ang 410.86

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 10.734

PM7_Energy_Gap_ev 6.906

PM7_Global_Hardness_ev 3.453

PM7_Global_Softness_ev 0.2896032435563278

PM7_Chemical_Potential_ev -7.281

PM7_Electronigativity_ev 7.281

PM7_Back_Donation_Energy_ev -0.86325

PM7_Electrophilicity_ev 7.676362728062554

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

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CC[NH+]3CCN(CC3)CC)C

Canonical_SMILES CCN1CC[NH+](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)/p+1/fC17H25N4OS/h18,21H/q+1

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)/p+1

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:48nCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;9.1339,-.2692,0;10.2514,1.0576,0;8.3651,.3783,0;9.4827,1.7051,0;.8671,-2.2478,0;11.6029,-1.2148,0;5.7857,1.3685,0;10.8381,-.5706,0;6.7857,1.3685,0;2.6938,-.3125,0;10.0732,.0736,0;8.5357,1.3686,0;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;9.3838,-.7023,0;8.7505,-.5903,0;10.5027,1.4899,0;10.7207,.8849,0;8.1151,-.0548,0;7.8949,.5483,0;9.2352,2.1395,0;9.8669,2.0251,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;11.925,-.8324,0;11.2808,-1.5972,0;11.9853,-1.5369,0;5.7857,1.8685,0;5.7858,.8685,0;11.1602,-.1882,0;10.516,-.953,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;8.4508,1.8614,0;

Duplicates CHEMBL5185552_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p7.sdf

Formula	C₁₇H₂₅N₄OS
MW	333.47
InChIKey	XYUYDYYDXPHTQU-YETXBOGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.7338
PSA	77.91
MR	105.018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.15917
PM7_Total_Energy_ev	-3635.59667
PM7_Electronic_Energy_ev	-27620.2064
PM7_Dipole_Debye	16.69864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.734
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	371.99
PM7_COSMO_Volue_cubic_ang	410.86
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	10.734
PM7_Energy_Gap_ev	6.906
PM7_Global_Hardness_ev	3.453
PM7_Global_Softness_ev	0.2896032435563278
PM7_Chemical_Potential_ev	-7.281
PM7_Electronigativity_ev	7.281
PM7_Back_Donation_Energy_ev	-0.86325
PM7_Electrophilicity_ev	7.676362728062554
OPENEYE_Name	3-(4-ethylpiperazin-1-ium-1-yl)-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CC[NH+]3CCN(CC3)CC)C
Canonical_SMILES	CCN1CC[NH+](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)/p+1/fC17H25N4OS/h18,21H/q+1
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)/p+1
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:48nCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;9.1339,-.2692,0;10.2514,1.0576,0;8.3651,.3783,0;9.4827,1.7051,0;.8671,-2.2478,0;11.6029,-1.2148,0;5.7857,1.3685,0;10.8381,-.5706,0;6.7857,1.3685,0;2.6938,-.3125,0;10.0732,.0736,0;8.5357,1.3686,0;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;9.3838,-.7023,0;8.7505,-.5903,0;10.5027,1.4899,0;10.7207,.8849,0;8.1151,-.0548,0;7.8949,.5483,0;9.2352,2.1395,0;9.8669,2.0251,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;11.925,-.8324,0;11.2808,-1.5972,0;11.9853,-1.5369,0;5.7857,1.8685,0;5.7858,.8685,0;11.1602,-.1882,0;10.516,-.953,0;6.7857,1.8685,0;6.7858,.8685,0;4.5358,.0694,0;8.4508,1.8614,0;
Duplicates	CHEMBL5185552_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185552_p7.sdf