CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106342_t0 (6667)

Formula C₁₆H₂₃ClN₄O₂S

MW 370.9

InChIKey HBTXLVFJJMGFRJ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.6528

PSA 95.26

MR 96.4601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.85701

PM7_Total_Energy_ev -4054.34459

PM7_Electronic_Energy_ev -29388.02364

PM7_Dipole_Debye 6.10654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 396.68

PM7_COSMO_Volue_cubic_ang 435.58

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.8487348605125877

OPENEYE_Name ~{N}-[(4-chlorophenyl)methylsulfamoyl]-6-(1~{H}-imidazol-4-yl)hexan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCc1c[nH]cn1

InChI 1/C16H23ClN4O2S/c17-15-8-6-14(7-9-15)11-21-24(22,23)20-10-4-2-1-3-5-16-12-18-13-19-16/h6-9,12-13,20-21H,1-5,10-11H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H23ClN4O2S/c17-15-8-6-14(7-9-15)11-21-24(22,23)20-10-4-2-1-3-5-16-12-18-13-19-16/h6-9,12-13,20-21H,1-5,10-11H2,(H,18,19)

AuxInfo 1/1/N:13,14,12,15,11,1,2,3,4,16,10,5,6,7,8,9,24,18,17,20,19,21,22,23/E:(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:47nCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;d6s9;s5s6;s10;s16;;;s19s20d21d22;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:-3.774,-10.9671,0;-5.1763,-9.9455,0;-4.3659,-11.7796,0;-5.7682,-10.7579,0;;1.6196,0,0;-4.1822,-10.0542,0;-5.366,-11.6791,0;.3065,-.9519,0;-3.5933,-9.246,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-3.2267,-5.8013,0;1.3079,-.9519,0;.8072,.5907,0;-3.0045,-8.4377,0;-3.8155,-6.6096,0;-4.3241,-7.9292,0;-2.4959,-7.1181,0;-3.41,-7.5236,0;-5.9549,-12.4873,0;-3.2767,-11.0193,0;-5.3784,-9.4881,0;-4.1618,-12.236,0;-6.2652,-10.7035,0;-.4756,.1543,0;2.0953,.1539,0;-3.9974,-8.9515,0;-3.1892,-9.5404,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-2.2337,-5.2875,0;-3.0419,-4.6987,0;-2.8225,-6.0957,0;-3.6308,-5.5069,0;.8064,1.0907,0;-2.5073,-8.4906,0;-4.3127,-6.5566,0;

Duplicates CHEMBL106342_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t0.sdf

Formula	C₁₆H₂₃ClN₄O₂S
MW	370.9
InChIKey	HBTXLVFJJMGFRJ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.6528
PSA	95.26
MR	96.4601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.85701
PM7_Total_Energy_ev	-4054.34459
PM7_Electronic_Energy_ev	-29388.02364
PM7_Dipole_Debye	6.10654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	396.68
PM7_COSMO_Volue_cubic_ang	435.58
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.8487348605125877
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-6-(1~{H}-imidazol-4-yl)hexan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCc1c[nH]cn1
InChI	1/C16H23ClN4O2S/c17-15-8-6-14(7-9-15)11-21-24(22,23)20-10-4-2-1-3-5-16-12-18-13-19-16/h6-9,12-13,20-21H,1-5,10-11H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H23ClN4O2S/c17-15-8-6-14(7-9-15)11-21-24(22,23)20-10-4-2-1-3-5-16-12-18-13-19-16/h6-9,12-13,20-21H,1-5,10-11H2,(H,18,19)
AuxInfo	1/1/N:13,14,12,15,11,1,2,3,4,16,10,5,6,7,8,9,24,18,17,20,19,21,22,23/E:(6,7)(8,9)(22,23)/F:m/E:m/CRV:24.6/rA:47nCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;d6s9;s5s6;s10;s16;;;s19s20d21d22;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;/rC:-3.774,-10.9671,0;-5.1763,-9.9455,0;-4.3659,-11.7796,0;-5.7682,-10.7579,0;;1.6196,0,0;-4.1822,-10.0542,0;-5.366,-11.6791,0;.3065,-.9519,0;-3.5933,-9.246,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-3.2267,-5.8013,0;1.3079,-.9519,0;.8072,.5907,0;-3.0045,-8.4377,0;-3.8155,-6.6096,0;-4.3241,-7.9292,0;-2.4959,-7.1181,0;-3.41,-7.5236,0;-5.9549,-12.4873,0;-3.2767,-11.0193,0;-5.3784,-9.4881,0;-4.1618,-12.236,0;-6.2652,-10.7035,0;-.4756,.1543,0;2.0953,.1539,0;-3.9974,-8.9515,0;-3.1892,-9.5404,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-2.2337,-5.2875,0;-3.0419,-4.6987,0;-2.8225,-6.0957,0;-3.6308,-5.5069,0;.8064,1.0907,0;-2.5073,-8.4906,0;-4.3127,-6.5566,0;
Duplicates	CHEMBL106342_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106342_t0.sdf