CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192987_p0 (2535440)

Formula C₁₉H₂₈N₄OS

MW 360.52

InChIKey AXNBPJBIFWNNOJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 4

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 3.1

logP 3.2998

PSA 76.71

MR 113.67

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.48057

PM7_Total_Energy_ev -3928.29282

PM7_Electronic_Energy_ev -30663.4253

PM7_Dipole_Debye 3.64801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 410.63

PM7_COSMO_Volue_cubic_ang 452.07

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.105573269130661

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

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

Canonical_SMILES CCCCN1CCN(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)/f/h20H

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)

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:53nCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.6534,-2.8611,0;4.9186,-2.8612,0;6.6535,-3.8662,0;4.9187,-3.8663,0;.8671,-2.2478,0;5.7863,-8.3738,0;5.7858,-.3636,0;5.7863,-7.3738,0;5.7862,-6.3738,0;5.7859,-1.3636,0;5.7861,-5.3738,0;2.6938,-.3125,0;5.786,-2.3636,0;5.7861,-4.3738,0;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;6.8235,-2.391,0;7.1459,-2.9475,0;4.4261,-2.9476,0;4.7484,-2.3911,0;7.1457,-3.7784,0;6.8263,-4.3354,0;4.7459,-4.3355,0;4.4264,-3.7786,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;6.2863,-8.3738,0;5.2863,-8.3738,0;5.7863,-8.8738,0;6.2858,-.3636,0;5.7858,.1364,0;5.2863,-7.3738,0;6.2863,-7.3738,0;5.2862,-6.3738,0;6.2862,-6.3738,0;6.2859,-1.3636,0;5.2859,-1.3636,0;5.2861,-5.3738,0;6.2861,-5.3738,0;4.5358,.9354,0;

Duplicates CHEMBL5192987_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p0.sdf

Formula	C₁₉H₂₈N₄OS
MW	360.52
InChIKey	AXNBPJBIFWNNOJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	4
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	3.1
logP	3.2998
PSA	76.71
MR	113.67
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.48057
PM7_Total_Energy_ev	-3928.29282
PM7_Electronic_Energy_ev	-30663.4253
PM7_Dipole_Debye	3.64801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	410.63
PM7_COSMO_Volue_cubic_ang	452.07
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.105573269130661
OPENEYE_Name	3-(4-butylpiperazin-1-yl)-~{N}-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCN3CCN(CC3)CCCC)C
Canonical_SMILES	CCCCN1CCN(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)/f/h20H
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)
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:53nCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.6534,-2.8611,0;4.9186,-2.8612,0;6.6535,-3.8662,0;4.9187,-3.8663,0;.8671,-2.2478,0;5.7863,-8.3738,0;5.7858,-.3636,0;5.7863,-7.3738,0;5.7862,-6.3738,0;5.7859,-1.3636,0;5.7861,-5.3738,0;2.6938,-.3125,0;5.786,-2.3636,0;5.7861,-4.3738,0;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;6.8235,-2.391,0;7.1459,-2.9475,0;4.4261,-2.9476,0;4.7484,-2.3911,0;7.1457,-3.7784,0;6.8263,-4.3354,0;4.7459,-4.3355,0;4.4264,-3.7786,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;6.2863,-8.3738,0;5.2863,-8.3738,0;5.7863,-8.8738,0;6.2858,-.3636,0;5.7858,.1364,0;5.2863,-7.3738,0;6.2863,-7.3738,0;5.2862,-6.3738,0;6.2862,-6.3738,0;6.2859,-1.3636,0;5.2859,-1.3636,0;5.2861,-5.3738,0;6.2861,-5.3738,0;4.5358,.9354,0;
Duplicates	CHEMBL5192987_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192987_p0.sdf