CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104320_t0 (4479)

Formula C₁₈H₂₆ClN₃O₂S

MW 383.94

InChIKey GRHYWNWNKMYLMZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 9

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 4.12

logP 5.5375

PSA 83.23

MR 103.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.61332

PM7_Total_Energy_ev -4154.8028

PM7_Electronic_Energy_ev -30646.19994

PM7_Dipole_Debye 5.39705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 421.55

PM7_COSMO_Volue_cubic_ang 466.53

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 2.684942735234673

OPENEYE_Name 1-(4-chlorophenyl)-~{N}-[8-(1~{H}-imidazol-4-yl)octyl]methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NCCCCCCCCc2c[nH]cn2)Cl

Canonical_SMILES Clc1ccc(cc1)CS(=O)(=O)NCCCCCCCCc1c[nH]cn1

InChI 1/C18H26ClN3O2S/c19-17-10-8-16(9-11-17)14-25(23,24)22-12-6-4-2-1-3-5-7-18-13-20-15-21-18/h8-11,13,15,22H,1-7,12,14H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H26ClN3O2S/c19-17-10-8-16(9-11-17)14-25(23,24)22-12-6-4-2-1-3-5-7-18-13-20-15-21-18/h8-11,13,15,22H,1-7,12,14H2,(H,20,21)

AuxInfo 1/1/N:14,15,13,16,12,17,11,1,2,3,4,18,5,10,6,7,8,9,25,20,19,21,22,23,24/E:(8,9)(10,11)(23,24)/F:m/E:m/CRV:25.6/rA:51nCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;d6s9;s5s6;s18;;;s10s21d22d23;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-2.7819,-11.0712,0;-4.3679,-11.7748,0;-2.3743,-11.9901,0;-3.9602,-12.6937,0;;1.6196,0,0;-3.7767,-10.9683,0;-2.9614,-12.806,0;.3065,-.9519,0;-4.1822,-10.0542,0;-.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;-3.8155,-6.6096,0;-4.4044,-7.4178,0;1.3079,-.9519,0;.8072,.5907,0;-4.9932,-8.226,0;-5.5018,-9.5456,0;-3.6736,-8.7346,0;-4.5877,-9.1401,0;-2.5559,-13.72,0;-2.4881,-10.6667,0;-4.865,-11.7212,0;-1.877,-12.0415,0;-4.2559,-13.0969,0;-.4756,.1543,0;2.0953,.1539,0;-4.6392,-10.257,0;-3.7251,-9.8514,0;.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;-3.4114,-6.904,0;-4.2196,-6.3151,0;-4.0003,-7.7122,0;-4.8085,-7.1234,0;.8064,1.0907,0;-5.4904,-8.1731,0;

Duplicates CHEMBL104320_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t0.sdf

Formula	C₁₈H₂₆ClN₃O₂S
MW	383.94
InChIKey	GRHYWNWNKMYLMZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	9
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	4.12
logP	5.5375
PSA	83.23
MR	103.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.61332
PM7_Total_Energy_ev	-4154.8028
PM7_Electronic_Energy_ev	-30646.19994
PM7_Dipole_Debye	5.39705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	421.55
PM7_COSMO_Volue_cubic_ang	466.53
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	2.684942735234673
OPENEYE_Name	1-(4-chlorophenyl)-~{N}-[8-(1~{H}-imidazol-4-yl)octyl]methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NCCCCCCCCc2c[nH]cn2)Cl
Canonical_SMILES	Clc1ccc(cc1)CS(=O)(=O)NCCCCCCCCc1c[nH]cn1
InChI	1/C18H26ClN3O2S/c19-17-10-8-16(9-11-17)14-25(23,24)22-12-6-4-2-1-3-5-7-18-13-20-15-21-18/h8-11,13,15,22H,1-7,12,14H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H26ClN3O2S/c19-17-10-8-16(9-11-17)14-25(23,24)22-12-6-4-2-1-3-5-7-18-13-20-15-21-18/h8-11,13,15,22H,1-7,12,14H2,(H,20,21)
AuxInfo	1/1/N:14,15,13,16,12,17,11,1,2,3,4,18,5,10,6,7,8,9,25,20,19,21,22,23,24/E:(8,9)(10,11)(23,24)/F:m/E:m/CRV:25.6/rA:51nCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;d6s9;s5s6;s18;;;s10s21d22d23;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-2.7819,-11.0712,0;-4.3679,-11.7748,0;-2.3743,-11.9901,0;-3.9602,-12.6937,0;;1.6196,0,0;-3.7767,-10.9683,0;-2.9614,-12.806,0;.3065,-.9519,0;-4.1822,-10.0542,0;-.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;-3.8155,-6.6096,0;-4.4044,-7.4178,0;1.3079,-.9519,0;.8072,.5907,0;-4.9932,-8.226,0;-5.5018,-9.5456,0;-3.6736,-8.7346,0;-4.5877,-9.1401,0;-2.5559,-13.72,0;-2.4881,-10.6667,0;-4.865,-11.7212,0;-1.877,-12.0415,0;-4.2559,-13.0969,0;-.4756,.1543,0;2.0953,.1539,0;-4.6392,-10.257,0;-3.7251,-9.8514,0;.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;-3.4114,-6.904,0;-4.2196,-6.3151,0;-4.0003,-7.7122,0;-4.8085,-7.1234,0;.8064,1.0907,0;-5.4904,-8.1731,0;
Duplicates	CHEMBL104320_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104320_t0.sdf