CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192784_p7 (2535215)

Formula C₂₁H₃₃N₄OS

MW 389.58

InChIKey OMCHHLIXQNKLTG-PHXYLLIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 6

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 4.09

logP 4.2942

PSA 77.91

MR 124.246

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.28882

PM7_Total_Energy_ev -4235.51348

PM7_Electronic_Energy_ev -34512.13198

PM7_Dipole_Debye 21.32933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.31

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 452.8

PM7_COSMO_Volue_cubic_ang 499.72

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 10.31

PM7_Energy_Gap_ev 6.525

PM7_Global_Hardness_ev 3.2625

PM7_Global_Softness_ev 0.3065134099616858

PM7_Chemical_Potential_ev -7.0475

PM7_Electronigativity_ev 7.0475

PM7_Back_Donation_Energy_ev -0.815625

PM7_Electrophilicity_ev 7.611840038314177

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

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CCN3CC[NH+](CC3)CCCCCC)C

Canonical_SMILES CCCCCC[NH+]1CCN(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)/p+1/fC21H33N4OS/h22,24H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;8.2834,.504,0;8.2835,-1.2308,0;9.2885,.504,0;9.2886,-1.2308,0;.8671,-2.2478,0;14.9582,3.9857,0;5.7858,-.3636,0;14.1935,3.3414,0;13.4287,2.6971,0;12.6639,2.0528,0;11.8992,1.4085,0;6.7858,-.3635,0;11.1344,.7642,0;2.6938,-.3125,0;7.7858,-.3635,0;9.796,-.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;7.8132,.6741,0;8.3697,.9965,0;8.3699,-1.7233,0;7.8133,-1.401,0;9.2007,.9963,0;9.7577,.6769,0;9.7578,-1.4036,0;9.2009,-1.723,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;15.2804,3.6033,0;14.6361,4.3681,0;15.3406,4.3079,0;5.7858,.1364,0;5.7859,-.8636,0;13.8713,3.7238,0;14.5156,2.959,0;13.1065,3.0795,0;13.7508,2.3147,0;12.3418,2.4352,0;12.9861,1.6704,0;11.577,1.7909,0;12.2213,1.0261,0;6.7858,.1365,0;6.7859,-.8635,0;11.4565,.3818,0;10.8122,1.1466,0;4.5358,.9354,0;10.1785,-.6855,0;

Duplicates CHEMBL5192784_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p7.sdf

Formula	C₂₁H₃₃N₄OS
MW	389.58
InChIKey	OMCHHLIXQNKLTG-PHXYLLIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	6
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	4.09
logP	4.2942
PSA	77.91
MR	124.246
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.28882
PM7_Total_Energy_ev	-4235.51348
PM7_Electronic_Energy_ev	-34512.13198
PM7_Dipole_Debye	21.32933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.31
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	452.8
PM7_COSMO_Volue_cubic_ang	499.72
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	10.31
PM7_Energy_Gap_ev	6.525
PM7_Global_Hardness_ev	3.2625
PM7_Global_Softness_ev	0.3065134099616858
PM7_Chemical_Potential_ev	-7.0475
PM7_Electronigativity_ev	7.0475
PM7_Back_Donation_Energy_ev	-0.815625
PM7_Electrophilicity_ev	7.611840038314177
OPENEYE_Name	3-(4-hexylpiperazin-4-ium-1-yl)-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCN3CC[NH+](CC3)CCCCCC)C
Canonical_SMILES	CCCCCC[NH+]1CCN(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)/p+1/fC21H33N4OS/h22,24H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;8.2834,.504,0;8.2835,-1.2308,0;9.2885,.504,0;9.2886,-1.2308,0;.8671,-2.2478,0;14.9582,3.9857,0;5.7858,-.3636,0;14.1935,3.3414,0;13.4287,2.6971,0;12.6639,2.0528,0;11.8992,1.4085,0;6.7858,-.3635,0;11.1344,.7642,0;2.6938,-.3125,0;7.7858,-.3635,0;9.796,-.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;7.8132,.6741,0;8.3697,.9965,0;8.3699,-1.7233,0;7.8133,-1.401,0;9.2007,.9963,0;9.7577,.6769,0;9.7578,-1.4036,0;9.2009,-1.723,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;15.2804,3.6033,0;14.6361,4.3681,0;15.3406,4.3079,0;5.7858,.1364,0;5.7859,-.8636,0;13.8713,3.7238,0;14.5156,2.959,0;13.1065,3.0795,0;13.7508,2.3147,0;12.3418,2.4352,0;12.9861,1.6704,0;11.577,1.7909,0;12.2213,1.0261,0;6.7858,.1365,0;6.7859,-.8635,0;11.4565,.3818,0;10.8122,1.1466,0;4.5358,.9354,0;10.1785,-.6855,0;
Duplicates	CHEMBL5192784_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192784_p7.sdf