CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198839_p0 (2541781)

Formula C₂₁H₃₁N₅OS

MW 401.57

InChIKey AQTMZCRUEMQFRJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.5318

PSA 79.95

MR 127.981

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.0672

PM7_Total_Energy_ev -4400.13216

PM7_Electronic_Energy_ev -36595.26967

PM7_Dipole_Debye 4.85075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 438.36

PM7_COSMO_Volue_cubic_ang 498.42

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.0873010271266788

OPENEYE_Name ~{N}-(4-methyl-1,3-benzothiazol-2-yl)-3-[4-(1-methyl-4-piperidyl)piperazin-1-yl]propanamide

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)C4CCN(CC4)C)C

Canonical_SMILES CN1CCC(CC1)N1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2

InChI 1/C21H31N5OS/c1-16-4-3-5-18-20(16)23-21(28-18)22-19(27)8-11-25-12-14-26(15-13-25)17-6-9-24(2)10-7-17/h3-5,17H,6-15H2,1-2H3,(H,22,23,27)/f/h22H

InChI_3D 1S/C21H31N5OS/c1-16-4-3-5-18-20(16)23-21(28-18)22-19(27)8-11-25-12-14-26(15-13-25)17-6-9-24(2)10-7-17/h3-5,17H,6-15H2,1-2H3,(H,22,23,27)

AuxInfo 1/1/N:18,19,1,2,3,9,10,20,11,12,21,15,16,13,14,4,17,6,8,5,7,26,22,24,25,23,27,28/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;;;s13;s14;s9s10;s4;;s8;s20;s5d7;s13s14s17;s11s12s19;s15s16s21;s7s8;d8;s6s7;s1;s2;s3;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;s21;s21;s26;/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;4.7858,-.3636,0;12.4845,-.7089,0;11.3704,.6212,0;13.2551,-.0634,0;12.141,1.2667,0;9.2984,.504,0;9.2985,-1.2308,0;8.2933,.504,0;8.2934,-1.2308,0;11.546,-.3633,0;.8671,-2.2478,0;13.8539,1.5697,0;5.7858,-.3636,0;6.7858,-.3635,0;2.6938,-.3125,0;9.796,-.3634,0;13.0873,.9276,0;7.7858,-.3635,0;4.2858,.5024,0;4.2859,-1.2297,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;12.2332,-1.1412,0;12.8669,-1.031,0;11.1204,1.0542,0;10.9008,.4497,0;13.5038,-.4972,0;13.7257,.1053,0;12.3897,1.7004,0;11.7577,1.5877,0;9.7686,.6742,0;9.212,.9965,0;9.2122,-1.7233,0;9.7687,-1.4009,0;8.381,.9962,0;7.8241,.6768,0;7.8242,-1.4037,0;8.3812,-1.7231,0;11.4583,-.8555,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;14.175,1.1864,0;13.5329,1.953,0;14.2372,1.8907,0;5.7858,.1364,0;5.7859,-.8636,0;6.7858,.1365,0;6.7859,-.8635,0;4.5358,.9354,0;

Duplicates CHEMBL5198839_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p0.sdf

Formula	C₂₁H₃₁N₅OS
MW	401.57
InChIKey	AQTMZCRUEMQFRJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.5318
PSA	79.95
MR	127.981
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.0672
PM7_Total_Energy_ev	-4400.13216
PM7_Electronic_Energy_ev	-36595.26967
PM7_Dipole_Debye	4.85075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	438.36
PM7_COSMO_Volue_cubic_ang	498.42
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.0873010271266788
OPENEYE_Name	~{N}-(4-methyl-1,3-benzothiazol-2-yl)-3-[4-(1-methyl-4-piperidyl)piperazin-1-yl]propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)C4CCN(CC4)C)C
Canonical_SMILES	CN1CCC(CC1)N1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2
InChI	1/C21H31N5OS/c1-16-4-3-5-18-20(16)23-21(28-18)22-19(27)8-11-25-12-14-26(15-13-25)17-6-9-24(2)10-7-17/h3-5,17H,6-15H2,1-2H3,(H,22,23,27)/f/h22H
InChI_3D	1S/C21H31N5OS/c1-16-4-3-5-18-20(16)23-21(28-18)22-19(27)8-11-25-12-14-26(15-13-25)17-6-9-24(2)10-7-17/h3-5,17H,6-15H2,1-2H3,(H,22,23,27)
AuxInfo	1/1/N:18,19,1,2,3,9,10,20,11,12,21,15,16,13,14,4,17,6,8,5,7,26,22,24,25,23,27,28/E:(6,7)(9,10)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;;;s13;s14;s9s10;s4;;s8;s20;s5d7;s13s14s17;s11s12s19;s15s16s21;s7s8;d8;s6s7;s1;s2;s3;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;s21;s21;s26;/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;4.7858,-.3636,0;12.4845,-.7089,0;11.3704,.6212,0;13.2551,-.0634,0;12.141,1.2667,0;9.2984,.504,0;9.2985,-1.2308,0;8.2933,.504,0;8.2934,-1.2308,0;11.546,-.3633,0;.8671,-2.2478,0;13.8539,1.5697,0;5.7858,-.3636,0;6.7858,-.3635,0;2.6938,-.3125,0;9.796,-.3634,0;13.0873,.9276,0;7.7858,-.3635,0;4.2858,.5024,0;4.2859,-1.2297,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;12.2332,-1.1412,0;12.8669,-1.031,0;11.1204,1.0542,0;10.9008,.4497,0;13.5038,-.4972,0;13.7257,.1053,0;12.3897,1.7004,0;11.7577,1.5877,0;9.7686,.6742,0;9.212,.9965,0;9.2122,-1.7233,0;9.7687,-1.4009,0;8.381,.9962,0;7.8241,.6768,0;7.8242,-1.4037,0;8.3812,-1.7231,0;11.4583,-.8555,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;14.175,1.1864,0;13.5329,1.953,0;14.2372,1.8907,0;5.7858,.1364,0;5.7859,-.8636,0;6.7858,.1365,0;6.7859,-.8635,0;4.5358,.9354,0;
Duplicates	CHEMBL5198839_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p0.sdf