CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192784_p0 (2535214)

Formula C₂₁H₃₂N₄OS

MW 388.57

InChIKey OMCHHLIXQNKLTG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 6

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 4.09

logP 4.08

PSA 76.71

MR 123.284

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.51664

PM7_Total_Energy_ev -4228.2136

PM7_Electronic_Energy_ev -34073.56759

PM7_Dipole_Debye 3.64683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 450.79

PM7_COSMO_Volue_cubic_ang 495.3

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.107539514765188

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

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

Canonical_SMILES CCCCCCN1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2

InChI 1/C21H32N4OS/c1-3-4-5-6-11-24-13-15-25(16-14-24)12-10-19(26)22-21-23-20-17(2)8-7-9-18(20)27-21/h7-9H,3-6,10-16H2,1-2H3,(H,22,23,26)/f/h22H

InChI_3D 1S/C21H32N4OS/c1-3-4-5-6-11-24-13-15-25(16-14-24)12-10-19(26)22-21-23-20-17(2)8-7-9-18(20)27-21/h7-9H,3-6,10-16H2,1-2H3,(H,22,23,26)

AuxInfo 1/1/N:14,13,16,17,18,19,1,2,3,15,21,20,11,12,9,10,4,6,8,5,7,25,22,24,23,26,27/E:(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;s4;;s8;s14;s16;s17;s18;s15;s19;s5d7;s9s10s20;s11s12s21;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;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;8.2833,2.236,0;8.2834,.5012,0;9.2884,2.2361,0;9.2885,.5013,0;.8671,-2.2478,0;15.7959,1.369,0;5.7857,1.3685,0;14.7959,1.369,0;13.7959,1.3689,0;12.7959,1.3689,0;11.7959,1.3688,0;6.7857,1.3685,0;10.7959,1.3688,0;2.6938,-.3125,0;7.7857,1.3686,0;9.7959,1.3687,0;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;7.8131,2.4061,0;8.3696,2.7285,0;8.3698,.0087,0;7.8132,.331,0;9.2006,2.7283,0;9.7576,2.4089,0;9.7577,.3285,0;9.2008,.009,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;15.796,.869,0;15.7959,1.869,0;16.2959,1.3691,0;5.7857,1.8685,0;5.7858,.8685,0;14.7959,1.869,0;14.796,.869,0;13.7959,1.8689,0;13.796,.8689,0;12.7959,1.8689,0;12.796,.8689,0;11.7959,1.8688,0;11.796,.8688,0;6.7857,1.8685,0;6.7858,.8685,0;10.7959,1.8688,0;10.796,.8688,0;4.5358,.0694,0;

Duplicates CHEMBL5192784_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p0.sdf

Formula	C₂₁H₃₂N₄OS
MW	388.57
InChIKey	OMCHHLIXQNKLTG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	6
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	4.09
logP	4.08
PSA	76.71
MR	123.284
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.51664
PM7_Total_Energy_ev	-4228.2136
PM7_Electronic_Energy_ev	-34073.56759
PM7_Dipole_Debye	3.64683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	450.79
PM7_COSMO_Volue_cubic_ang	495.3
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.107539514765188
OPENEYE_Name	3-(4-hexylpiperazin-1-yl)-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)CCCCCC)C
Canonical_SMILES	CCCCCCN1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2
InChI	1/C21H32N4OS/c1-3-4-5-6-11-24-13-15-25(16-14-24)12-10-19(26)22-21-23-20-17(2)8-7-9-18(20)27-21/h7-9H,3-6,10-16H2,1-2H3,(H,22,23,26)/f/h22H
InChI_3D	1S/C21H32N4OS/c1-3-4-5-6-11-24-13-15-25(16-14-24)12-10-19(26)22-21-23-20-17(2)8-7-9-18(20)27-21/h7-9H,3-6,10-16H2,1-2H3,(H,22,23,26)
AuxInfo	1/1/N:14,13,16,17,18,19,1,2,3,15,21,20,11,12,9,10,4,6,8,5,7,25,22,24,23,26,27/E:(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;s4;;s8;s14;s16;s17;s18;s15;s19;s5d7;s9s10s20;s11s12s21;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;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;8.2833,2.236,0;8.2834,.5012,0;9.2884,2.2361,0;9.2885,.5013,0;.8671,-2.2478,0;15.7959,1.369,0;5.7857,1.3685,0;14.7959,1.369,0;13.7959,1.3689,0;12.7959,1.3689,0;11.7959,1.3688,0;6.7857,1.3685,0;10.7959,1.3688,0;2.6938,-.3125,0;7.7857,1.3686,0;9.7959,1.3687,0;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;7.8131,2.4061,0;8.3696,2.7285,0;8.3698,.0087,0;7.8132,.331,0;9.2006,2.7283,0;9.7576,2.4089,0;9.7577,.3285,0;9.2008,.009,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;15.796,.869,0;15.7959,1.869,0;16.2959,1.3691,0;5.7857,1.8685,0;5.7858,.8685,0;14.7959,1.869,0;14.796,.869,0;13.7959,1.8689,0;13.796,.8689,0;12.7959,1.8689,0;12.796,.8689,0;11.7959,1.8688,0;11.796,.8688,0;6.7857,1.8685,0;6.7858,.8685,0;10.7959,1.8688,0;10.796,.8688,0;4.5358,.0694,0;
Duplicates	CHEMBL5192784_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p0.sdf