CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112340 (13513)

Formula C₁₇H₂₁N₃O₃S

MW 347.43

InChIKey ZLOCBEVUCMBSPT-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.3544

PSA 116.4

MR 95.5904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.65289

PM7_Total_Energy_ev -3992.97788

PM7_Electronic_Energy_ev -27019.78049

PM7_Dipole_Debye 5.33665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 391.67

PM7_COSMO_Volue_cubic_ang 414.56

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 3.270990402650994

OPENEYE_Name ~{N}'-(1,3-benzothiazol-2-yl)-~{N}-methyl-2-oxo-nonanediamide

SMILES c1ccc2c(c1)nc(s2)NC(=O)CCCCCCC(=O)C(=O)NC

Canonical_SMILES CNC(=O)C(=O)CCCCCCC(=O)Nc1nc2c(s1)cccc2

InChI 1/C17H21N3O3S/c1-18-16(23)13(21)9-4-2-3-5-11-15(22)20-17-19-12-8-6-7-10-14(12)24-17/h6-8,10H,2-5,9,11H2,1H3,(H,18,23)(H,19,20,22)/f/h18,20H

InChI_3D 1S/C17H21N3O3S/c1-18-16(23)13(21)9-4-2-3-5-11-15(22)20-17-19-12-8-6-7-10-14(12)24-17/h6-8,10H,2-5,9,11H2,1H3,(H,18,23)(H,19,20,22)

AuxInfo 1/1/N:11,16,17,14,15,1,2,3,12,4,13,5,8,6,10,9,7,20,18,19,21,23,22,24/F:m/rA:45nCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8;s10;s12;s13;s14;s15s16;s5d7;s7s10;s9s11;d8;d9;d10;s6s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;11.7858,-.3632,0;12.2859,-1.2292,0;4.7858,-.3636,0;13.7859,-2.0952,0;10.7858,-.3633,0;5.7858,-.3636,0;9.7858,-.3634,0;6.7858,-.3635,0;8.7858,-.3634,0;7.7858,-.3635,0;2.6938,-.3125,0;4.2858,.5024,0;13.2859,-1.2292,0;12.2858,.5028,0;11.7859,-2.0953,0;4.2859,-1.2297,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;14.2189,-1.8451,0;13.353,-2.3452,0;14.036,-2.5282,0;10.7858,.1367,0;10.7859,-.8633,0;5.7859,-.8636,0;5.7858,.1364,0;9.7858,.1366,0;9.7859,-.8634,0;6.7859,-.8635,0;6.7858,.1365,0;8.7858,.1366,0;8.7859,-.8634,0;7.7859,-.8635,0;7.7858,.1365,0;4.5358,.9354,0;13.5359,-.7961,0;

Duplicates CHEMBL112340

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112340.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112340.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112340.sdf

Formula	C₁₇H₂₁N₃O₃S
MW	347.43
InChIKey	ZLOCBEVUCMBSPT-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.3544
PSA	116.4
MR	95.5904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.65289
PM7_Total_Energy_ev	-3992.97788
PM7_Electronic_Energy_ev	-27019.78049
PM7_Dipole_Debye	5.33665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	391.67
PM7_COSMO_Volue_cubic_ang	414.56
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	3.270990402650994
OPENEYE_Name	~{N}'-(1,3-benzothiazol-2-yl)-~{N}-methyl-2-oxo-nonanediamide
SMILES	c1ccc2c(c1)nc(s2)NC(=O)CCCCCCC(=O)C(=O)NC
Canonical_SMILES	CNC(=O)C(=O)CCCCCCC(=O)Nc1nc2c(s1)cccc2
InChI	1/C17H21N3O3S/c1-18-16(23)13(21)9-4-2-3-5-11-15(22)20-17-19-12-8-6-7-10-14(12)24-17/h6-8,10H,2-5,9,11H2,1H3,(H,18,23)(H,19,20,22)/f/h18,20H
InChI_3D	1S/C17H21N3O3S/c1-18-16(23)13(21)9-4-2-3-5-11-15(22)20-17-19-12-8-6-7-10-14(12)24-17/h6-8,10H,2-5,9,11H2,1H3,(H,18,23)(H,19,20,22)
AuxInfo	1/1/N:11,16,17,14,15,1,2,3,12,4,13,5,8,6,10,9,7,20,18,19,21,23,22,24/F:m/rA:45nCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8;s10;s12;s13;s14;s15s16;s5d7;s7s10;s9s11;d8;d9;d10;s6s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;11.7858,-.3632,0;12.2859,-1.2292,0;4.7858,-.3636,0;13.7859,-2.0952,0;10.7858,-.3633,0;5.7858,-.3636,0;9.7858,-.3634,0;6.7858,-.3635,0;8.7858,-.3634,0;7.7858,-.3635,0;2.6938,-.3125,0;4.2858,.5024,0;13.2859,-1.2292,0;12.2858,.5028,0;11.7859,-2.0953,0;4.2859,-1.2297,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;14.2189,-1.8451,0;13.353,-2.3452,0;14.036,-2.5282,0;10.7858,.1367,0;10.7859,-.8633,0;5.7859,-.8636,0;5.7858,.1364,0;9.7858,.1366,0;9.7859,-.8634,0;6.7859,-.8635,0;6.7858,.1365,0;8.7858,.1366,0;8.7859,-.8634,0;7.7859,-.8635,0;7.7858,.1365,0;4.5358,.9354,0;13.5359,-.7961,0;
Duplicates	CHEMBL112340
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112340.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112340.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112340.sdf