CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102540 (2684)

Formula C₁₅H₁₅ClN₂O₃S₂

MW 370.87

InChIKey SLUJPUPSDNCAIQ-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

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 3.9

logP 5.3354

PSA 111.89

MR 92.0724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.65709

PM7_Total_Energy_ev -3923.9353

PM7_Electronic_Energy_ev -28136.65274

PM7_Dipole_Debye 3.23893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 345.92

PM7_COSMO_Volue_cubic_ang 390.28

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.8328465930132083

OPENEYE_Name 1-(4-chlorophenyl)-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylsulfonyl)urea

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2c3c(cs2)CCCC3)Cl

Canonical_SMILES O=C(NS(=O)(=O)c1scc2c1CCCC2)Nc1ccc(cc1)Cl

InChI 1/C15H15ClN2O3S2/c16-11-5-7-12(8-6-11)17-15(19)18-23(20,21)14-13-4-2-1-3-10(13)9-22-14/h5-9H,1-4H2,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C15H15ClN2O3S2/c16-11-5-7-12(8-6-11)17-15(19)18-23(20,21)14-13-4-2-1-3-10(13)9-22-14/h5-9H,1-4H2,(H2,17,18,19)

AuxInfo 1/1/N:14,15,12,13,3,4,1,2,5,6,9,8,7,10,11,23,16,17,18,19,20,21,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s6;s1d2;s3d4;d7;;s6;s7;s12;s13s14;s8s11;s11;d11;;;s5s10;s10s17d19d20;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:6.244,-3.8425,0;5.8832,-5.5395,0;7.2272,-4.0515,0;6.8664,-5.7486,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;5.577,-4.5875,0;7.5434,-5.0056,0;2.6938,-1.3184,0;4.2899,-3.4285,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;4.5989,-4.3796,0;3.3117,-3.2205,0;4.959,-2.6854,0;3.9538,-1.9605,0;2.0517,-2.5784,0;3.2858,-.5036,0;3.0028,-2.2695,0;8.5216,-5.2136,0;6.0888,-3.3671,0;5.5481,-5.9106,0;7.5607,-3.679,0;7.0195,-6.2246,0;2.8483,.7865,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.2643,-4.7511,0;2.9772,-3.5921,0;

Duplicates CHEMBL102540

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102540.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102540.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102540.sdf

Formula	C₁₅H₁₅ClN₂O₃S₂
MW	370.87
InChIKey	SLUJPUPSDNCAIQ-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
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	3.9
logP	5.3354
PSA	111.89
MR	92.0724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.65709
PM7_Total_Energy_ev	-3923.9353
PM7_Electronic_Energy_ev	-28136.65274
PM7_Dipole_Debye	3.23893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	345.92
PM7_COSMO_Volue_cubic_ang	390.28
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.8328465930132083
OPENEYE_Name	1-(4-chlorophenyl)-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylsulfonyl)urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2c3c(cs2)CCCC3)Cl
Canonical_SMILES	O=C(NS(=O)(=O)c1scc2c1CCCC2)Nc1ccc(cc1)Cl
InChI	1/C15H15ClN2O3S2/c16-11-5-7-12(8-6-11)17-15(19)18-23(20,21)14-13-4-2-1-3-10(13)9-22-14/h5-9H,1-4H2,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C15H15ClN2O3S2/c16-11-5-7-12(8-6-11)17-15(19)18-23(20,21)14-13-4-2-1-3-10(13)9-22-14/h5-9H,1-4H2,(H2,17,18,19)
AuxInfo	1/1/N:14,15,12,13,3,4,1,2,5,6,9,8,7,10,11,23,16,17,18,19,20,21,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s6;s1d2;s3d4;d7;;s6;s7;s12;s13s14;s8s11;s11;d11;;;s5s10;s10s17d19d20;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:6.244,-3.8425,0;5.8832,-5.5395,0;7.2272,-4.0515,0;6.8664,-5.7486,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;5.577,-4.5875,0;7.5434,-5.0056,0;2.6938,-1.3184,0;4.2899,-3.4285,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;4.5989,-4.3796,0;3.3117,-3.2205,0;4.959,-2.6854,0;3.9538,-1.9605,0;2.0517,-2.5784,0;3.2858,-.5036,0;3.0028,-2.2695,0;8.5216,-5.2136,0;6.0888,-3.3671,0;5.5481,-5.9106,0;7.5607,-3.679,0;7.0195,-6.2246,0;2.8483,.7865,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.2643,-4.7511,0;2.9772,-3.5921,0;
Duplicates	CHEMBL102540
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102540.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102540.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102540.sdf