CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192987_p7 (2535441)

Formula C₁₉H₂₉N₄OS

MW 361.52

InChIKey AXNBPJBIFWNNOJ-AEQQZBJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 4

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 3.1

logP 3.514

PSA 77.91

MR 114.632

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.58219

PM7_Total_Energy_ev -3935.58001

PM7_Electronic_Energy_ev -31078.72865

PM7_Dipole_Debye 25.15125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.315

PM7_LUMO_Energy_ev -3.811

PM7_COSMO_Area_square_ang 412.77

PM7_COSMO_Volue_cubic_ang 456.49

PM7_Electron_Affinity_ev 3.811

PM7_Ionization_Energy_ev 10.315

PM7_Energy_Gap_ev 6.504

PM7_Global_Hardness_ev 3.252

PM7_Global_Softness_ev 0.3075030750307503

PM7_Chemical_Potential_ev -7.063

PM7_Electronigativity_ev 7.063

PM7_Back_Donation_Energy_ev -0.813

PM7_Electrophilicity_ev 7.670044434194342

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

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

Canonical_SMILES CCCC[NH+]1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2

InChI 1/C19H28N4OS/c1-3-4-9-22-11-13-23(14-12-22)10-8-17(24)20-19-21-18-15(2)6-5-7-16(18)25-19/h5-7H,3-4,8-14H2,1-2H3,(H,20,21,24)/p+1/fC19H29N4OS/h20,22H/q+1

InChI_3D 1S/C19H28N4OS/c1-3-4-9-22-11-13-23(14-12-22)10-8-17(24)20-19-21-18-15(2)6-5-7-16(18)25-19/h5-7H,3-4,8-14H2,1-2H3,(H,20,21,24)/p+1

AuxInfo 1/1/N:14,13,16,17,1,2,3,15,19,18,11,12,9,10,4,6,8,5,7,23,20,22,21,24,25/E:(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;s4;;s8;s14;s16;s15;s17;s5d7;s9s10s18;s11s12s19;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;s23;s22;/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;8.2835,-1.2308,0;8.2834,.504,0;9.2886,-1.2308,0;9.2885,.504,0;.8671,-2.2478,0;13.429,-3.4234,0;5.7858,-.3636,0;12.6642,-2.7792,0;11.8994,-2.1349,0;6.7858,-.3635,0;11.1345,-1.4907,0;2.6938,-.3125,0;7.7858,-.3635,0;9.796,-.3633,0;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;7.8133,-1.401,0;8.3699,-1.7233,0;8.3697,.9965,0;7.8132,.6741,0;9.2009,-1.723,0;9.7578,-1.4036,0;9.7577,.6769,0;9.2007,.9963,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;13.1069,-3.8058,0;13.7512,-3.041,0;13.8115,-3.7455,0;5.7859,-.8636,0;5.7858,.1364,0;12.9863,-2.3967,0;12.3421,-3.1616,0;12.2215,-1.7525,0;11.5773,-2.5174,0;6.7859,-.8635,0;6.7858,.1365,0;11.4566,-1.1083,0;10.8124,-1.8732,0;4.5358,.9354,0;10.1784,-.0412,0;

Duplicates CHEMBL5192987_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p7.sdf

Formula	C₁₉H₂₉N₄OS
MW	361.52
InChIKey	AXNBPJBIFWNNOJ-AEQQZBJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	4
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	3.1
logP	3.514
PSA	77.91
MR	114.632
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.58219
PM7_Total_Energy_ev	-3935.58001
PM7_Electronic_Energy_ev	-31078.72865
PM7_Dipole_Debye	25.15125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.315
PM7_LUMO_Energy_ev	-3.811
PM7_COSMO_Area_square_ang	412.77
PM7_COSMO_Volue_cubic_ang	456.49
PM7_Electron_Affinity_ev	3.811
PM7_Ionization_Energy_ev	10.315
PM7_Energy_Gap_ev	6.504
PM7_Global_Hardness_ev	3.252
PM7_Global_Softness_ev	0.3075030750307503
PM7_Chemical_Potential_ev	-7.063
PM7_Electronigativity_ev	7.063
PM7_Back_Donation_Energy_ev	-0.813
PM7_Electrophilicity_ev	7.670044434194342
OPENEYE_Name	3-(4-butylpiperazin-4-ium-1-yl)-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCN3CC[NH+](CC3)CCCC)C
Canonical_SMILES	CCCC[NH+]1CCN(CC1)CCC(=O)Nc1sc2c(n1)c(C)ccc2
InChI	1/C19H28N4OS/c1-3-4-9-22-11-13-23(14-12-22)10-8-17(24)20-19-21-18-15(2)6-5-7-16(18)25-19/h5-7H,3-4,8-14H2,1-2H3,(H,20,21,24)/p+1/fC19H29N4OS/h20,22H/q+1
InChI_3D	1S/C19H28N4OS/c1-3-4-9-22-11-13-23(14-12-22)10-8-17(24)20-19-21-18-15(2)6-5-7-16(18)25-19/h5-7H,3-4,8-14H2,1-2H3,(H,20,21,24)/p+1
AuxInfo	1/1/N:14,13,16,17,1,2,3,15,19,18,11,12,9,10,4,6,8,5,7,23,20,22,21,24,25/E:(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;;;s9;s10;s4;;s8;s14;s16;s15;s17;s5d7;s9s10s18;s11s12s19;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;s23;s22;/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;8.2835,-1.2308,0;8.2834,.504,0;9.2886,-1.2308,0;9.2885,.504,0;.8671,-2.2478,0;13.429,-3.4234,0;5.7858,-.3636,0;12.6642,-2.7792,0;11.8994,-2.1349,0;6.7858,-.3635,0;11.1345,-1.4907,0;2.6938,-.3125,0;7.7858,-.3635,0;9.796,-.3633,0;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;7.8133,-1.401,0;8.3699,-1.7233,0;8.3697,.9965,0;7.8132,.6741,0;9.2009,-1.723,0;9.7578,-1.4036,0;9.7577,.6769,0;9.2007,.9963,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;13.1069,-3.8058,0;13.7512,-3.041,0;13.8115,-3.7455,0;5.7859,-.8636,0;5.7858,.1364,0;12.9863,-2.3967,0;12.3421,-3.1616,0;12.2215,-1.7525,0;11.5773,-2.5174,0;6.7859,-.8635,0;6.7858,.1365,0;11.4566,-1.1083,0;10.8124,-1.8732,0;4.5358,.9354,0;10.1784,-.0412,0;
Duplicates	CHEMBL5192987_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p7.sdf