CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104522_t0 (4704)

Formula C₁₆H₂₂ClN₃O₂S

MW 355.88

InChIKey QURCOUWCDUIWNH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.7573

PSA 83.23

MR 93.6584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.78681

PM7_Total_Energy_ev -3854.88836

PM7_Electronic_Energy_ev -27437.36417

PM7_Dipole_Debye 5.52788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 381.75

PM7_COSMO_Volue_cubic_ang 422.13

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 2.6860724346076457

OPENEYE_Name 1-(4-chlorophenyl)-~{N}-[6-(1~{H}-imidazol-4-yl)hexyl]methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NCCCCCCc2c[nH]cn2)Cl

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

InChI 1/C16H22ClN3O2S/c17-15-8-6-14(7-9-15)12-23(21,22)20-10-4-2-1-3-5-16-11-18-13-19-16/h6-9,11,13,20H,1-5,10,12H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H22ClN3O2S/c17-15-8-6-14(7-9-15)12-23(21,22)20-10-4-2-1-3-5-16-11-18-13-19-16/h6-9,11,13,20H,1-5,10,12H2,(H,18,19)

AuxInfo 1/1/N:13,14,12,15,11,1,2,3,4,16,5,10,6,7,8,9,23,18,17,19,20,21,22/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:45nCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;d6s9;s5s6;s16;;;s10s19d20d21;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-1.6042,-9.4548,0;-3.1902,-10.1584,0;-1.1966,-10.3736,0;-2.7825,-11.0772,0;;1.6196,0,0;-2.5989,-9.3518,0;-1.7837,-11.1895,0;.3065,-.9519,0;-3.0045,-8.4377,0;-.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;-3.8155,-6.6096,0;-4.3241,-7.9292,0;-2.4959,-7.1181,0;-3.41,-7.5236,0;-1.3782,-12.1036,0;-1.3104,-9.0502,0;-3.6873,-10.1047,0;-.6992,-10.4251,0;-3.0781,-11.4804,0;-.4756,.1543,0;2.0953,.1539,0;-3.4615,-8.6405,0;-2.5474,-8.235,0;.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;-4.3127,-6.5566,0;

Duplicates CHEMBL104522_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t0.sdf

Formula	C₁₆H₂₂ClN₃O₂S
MW	355.88
InChIKey	QURCOUWCDUIWNH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.7573
PSA	83.23
MR	93.6584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.78681
PM7_Total_Energy_ev	-3854.88836
PM7_Electronic_Energy_ev	-27437.36417
PM7_Dipole_Debye	5.52788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	381.75
PM7_COSMO_Volue_cubic_ang	422.13
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	2.6860724346076457
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-[6-(1~{H}-imidazol-4-yl)hexyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CS(=O)(=O)NCCCCCCc1c[nH]cn1
InChI	1/C16H22ClN3O2S/c17-15-8-6-14(7-9-15)12-23(21,22)20-10-4-2-1-3-5-16-11-18-13-19-16/h6-9,11,13,20H,1-5,10,12H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H22ClN3O2S/c17-15-8-6-14(7-9-15)12-23(21,22)20-10-4-2-1-3-5-16-11-18-13-19-16/h6-9,11,13,20H,1-5,10,12H2,(H,18,19)
AuxInfo	1/1/N:13,14,12,15,11,1,2,3,4,16,5,10,6,7,8,9,23,18,17,19,20,21,22/E:(6,7)(8,9)(21,22)/F:m/E:m/CRV:23.6/rA:45nCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;d6s9;s5s6;s16;;;s10s19d20d21;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;/rC:-1.6042,-9.4548,0;-3.1902,-10.1584,0;-1.1966,-10.3736,0;-2.7825,-11.0772,0;;1.6196,0,0;-2.5989,-9.3518,0;-1.7837,-11.1895,0;.3065,-.9519,0;-3.0045,-8.4377,0;-.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;-3.8155,-6.6096,0;-4.3241,-7.9292,0;-2.4959,-7.1181,0;-3.41,-7.5236,0;-1.3782,-12.1036,0;-1.3104,-9.0502,0;-3.6873,-10.1047,0;-.6992,-10.4251,0;-3.0781,-11.4804,0;-.4756,.1543,0;2.0953,.1539,0;-3.4615,-8.6405,0;-2.5474,-8.235,0;.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;-4.3127,-6.5566,0;
Duplicates	CHEMBL104522_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104522_t0.sdf