CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198839_p7 (2541782)

Formula C₂₁H₃₃N₅OS

MW 403.58

InChIKey AQTMZCRUEMQFRJ-YROFRYDANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.9602

PSA 82.35

MR 129.906

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 356.3661

PM7_Total_Energy_ev -4412.49365

PM7_Electronic_Energy_ev -37440.60842

PM7_Dipole_Debye 47.78415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.774

PM7_LUMO_Energy_ev -6.059

PM7_COSMO_Area_square_ang 442.95

PM7_COSMO_Volue_cubic_ang 507.22

PM7_Electron_Affinity_ev 6.059

PM7_Ionization_Energy_ev 11.774

PM7_Energy_Gap_ev 5.715

PM7_Global_Hardness_ev 2.8575

PM7_Global_Softness_ev 0.34995625546806647

PM7_Chemical_Potential_ev -8.9165

PM7_Electronigativity_ev 8.9165

PM7_Back_Donation_Energy_ev -0.714375

PM7_Electrophilicity_ev 13.911456211723534

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

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CC[NH+]3CCN(CC3)C4CC[NH+](CC4)C)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)N1CC[N@H+](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)/p+2/fC21H33N5OS/h22,24-25H/q+2

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)/p+2

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:61nCCCCCCCCCCCCCCCCCCCCCNNN+N+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;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;4.7858,-.3636,0;12.3519,2.3996,0;10.6429,2.6991,0;12.5254,3.3897,0;10.8165,3.6892,0;9.1338,1.2745,0;10.2515,-.0522,0;8.3651,.6269,0;9.4828,-.6998,0;11.4115,2.0593,0;.8671,-2.2478,0;13.1003,5.1631,0;5.7858,-.3636,0;6.7858,-.3635,0;2.6938,-.3125,0;10.0732,.9318,0;11.7586,4.0395,0;8.5358,-.3634,0;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;12.4383,1.9071,0;12.8519,2.3996,0;10.1728,2.8692,0;10.3942,2.2653,0;12.9951,3.2182,0;12.7767,3.8219,0;10.7272,4.1812,0;10.3165,3.6877,0;9.3837,1.7076,0;8.7504,1.5955,0;10.5028,-.4845,0;10.7207,.1206,0;8.1151,1.0599,0;7.8949,.4568,0;9.2354,-1.1343,0;9.8671,-1.0197,0;11.6616,1.6263,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;13.4213,4.7798,0;12.7792,5.5464,0;13.4836,5.4841,0;5.7859,-.8636,0;5.7858,.1364,0;6.7859,-.8635,0;6.7858,.1365,0;4.5358,.9354,0;11.5073,4.4718,0;8.451,-.8562,0;

Duplicates CHEMBL5198839_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p7.sdf

Formula	C₂₁H₃₃N₅OS
MW	403.58
InChIKey	AQTMZCRUEMQFRJ-YROFRYDANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.9602
PSA	82.35
MR	129.906
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	356.3661
PM7_Total_Energy_ev	-4412.49365
PM7_Electronic_Energy_ev	-37440.60842
PM7_Dipole_Debye	47.78415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.774
PM7_LUMO_Energy_ev	-6.059
PM7_COSMO_Area_square_ang	442.95
PM7_COSMO_Volue_cubic_ang	507.22
PM7_Electron_Affinity_ev	6.059
PM7_Ionization_Energy_ev	11.774
PM7_Energy_Gap_ev	5.715
PM7_Global_Hardness_ev	2.8575
PM7_Global_Softness_ev	0.34995625546806647
PM7_Chemical_Potential_ev	-8.9165
PM7_Electronigativity_ev	8.9165
PM7_Back_Donation_Energy_ev	-0.714375
PM7_Electrophilicity_ev	13.911456211723534
OPENEYE_Name	~{N}-(4-methyl-1,3-benzothiazol-2-yl)-3-[4-(1-methylpiperidin-1-ium-4-yl)piperazin-1-ium-1-yl]propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CC[NH+]3CCN(CC3)C4CC[NH+](CC4)C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)N1CC[N@H+](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)/p+2/fC21H33N5OS/h22,24-25H/q+2
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)/p+2
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:61nCCCCCCCCCCCCCCCCCCCCCNNN+N+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;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;4.7858,-.3636,0;12.3519,2.3996,0;10.6429,2.6991,0;12.5254,3.3897,0;10.8165,3.6892,0;9.1338,1.2745,0;10.2515,-.0522,0;8.3651,.6269,0;9.4828,-.6998,0;11.4115,2.0593,0;.8671,-2.2478,0;13.1003,5.1631,0;5.7858,-.3636,0;6.7858,-.3635,0;2.6938,-.3125,0;10.0732,.9318,0;11.7586,4.0395,0;8.5358,-.3634,0;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;12.4383,1.9071,0;12.8519,2.3996,0;10.1728,2.8692,0;10.3942,2.2653,0;12.9951,3.2182,0;12.7767,3.8219,0;10.7272,4.1812,0;10.3165,3.6877,0;9.3837,1.7076,0;8.7504,1.5955,0;10.5028,-.4845,0;10.7207,.1206,0;8.1151,1.0599,0;7.8949,.4568,0;9.2354,-1.1343,0;9.8671,-1.0197,0;11.6616,1.6263,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;13.4213,4.7798,0;12.7792,5.5464,0;13.4836,5.4841,0;5.7859,-.8636,0;5.7858,.1364,0;6.7859,-.8635,0;6.7858,.1365,0;4.5358,.9354,0;11.5073,4.4718,0;8.451,-.8562,0;
Duplicates	CHEMBL5198839_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198839_p7.sdf