CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103923 (4041)

Formula C₁₄H₁₃ClN₂O₃S₂

MW 356.84

InChIKey MINJUBCZSLTIEP-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

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 3.41

logP 4.9453

PSA 111.89

MR 87.2654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.69219

PM7_Total_Energy_ev -3773.7187

PM7_Electronic_Energy_ev -26267.5513

PM7_Dipole_Debye 4.56935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 329.86

PM7_COSMO_Volue_cubic_ang 371.53

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.8189441532009374

OPENEYE_Name 1-(4-chlorophenyl)-3-(5,6-dihydro-4~{H}-cyclopenta[c]thiophen-3-ylsulfonyl)urea

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2c3c(cs2)CCC3)Cl

Canonical_SMILES O=C(NS(=O)(=O)c1scc2c1CCC2)Nc1ccc(cc1)Cl

InChI 1/C14H13ClN2O3S2/c15-10-4-6-11(7-5-10)16-14(18)17-22(19,20)13-12-3-1-2-9(12)8-21-13/h4-8H,1-3H2,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C14H13ClN2O3S2/c15-10-4-6-11(7-5-10)16-14(18)17-22(19,20)13-12-3-1-2-9(12)8-21-13/h4-8H,1-3H2,(H2,16,17,18)

AuxInfo 1/1/N:14,12,13,3,4,1,2,5,6,9,8,7,10,11,22,15,16,17,18,19,20,21/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHH/rB:;d1;s2;;d5;s6;s1d2;s3d4;d7;;s6;s7;s12s13;s8s11;s11;d11;;;s5s10;s10s16d18d19;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;/rC:6.0287,-3.3647,0;5.6593,-5.0599,0;7.0108,-3.5787,0;6.6414,-5.2739,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;5.3579,-4.1064,0;7.3222,-4.5344,0;2.4913,-.8227,0;4.0767,-2.9409,0;.5916,.8063,0;.5842,-.8118,0;;4.3808,-3.8935,0;3.0996,-2.7279,0;4.7496,-2.2011,0;3.7481,-1.4712,0;1.8428,-2.0795,0;3.0866,-.0122,0;2.7955,-1.7753,0;8.2993,-4.7473,0;5.8759,-2.8886,0;5.3223,-5.4293,0;7.3462,-3.2079,0;6.7921,-5.7507,0;2.6553,1.2792,0;.1598,1.0583,0;.7971,1.2621,0;.7855,-1.2695,0;.15,-1.0598,0;-.3731,-.3329,0;-.37,.3363,0;4.0444,-4.2633,0;2.7631,-3.0978,0;

Duplicates CHEMBL103923

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103923.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103923.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103923.sdf

Formula	C₁₄H₁₃ClN₂O₃S₂
MW	356.84
InChIKey	MINJUBCZSLTIEP-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
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	3.41
logP	4.9453
PSA	111.89
MR	87.2654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.69219
PM7_Total_Energy_ev	-3773.7187
PM7_Electronic_Energy_ev	-26267.5513
PM7_Dipole_Debye	4.56935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	329.86
PM7_COSMO_Volue_cubic_ang	371.53
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.8189441532009374
OPENEYE_Name	1-(4-chlorophenyl)-3-(5,6-dihydro-4~{H}-cyclopenta[c]thiophen-3-ylsulfonyl)urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2c3c(cs2)CCC3)Cl
Canonical_SMILES	O=C(NS(=O)(=O)c1scc2c1CCC2)Nc1ccc(cc1)Cl
InChI	1/C14H13ClN2O3S2/c15-10-4-6-11(7-5-10)16-14(18)17-22(19,20)13-12-3-1-2-9(12)8-21-13/h4-8H,1-3H2,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C14H13ClN2O3S2/c15-10-4-6-11(7-5-10)16-14(18)17-22(19,20)13-12-3-1-2-9(12)8-21-13/h4-8H,1-3H2,(H2,16,17,18)
AuxInfo	1/1/N:14,12,13,3,4,1,2,5,6,9,8,7,10,11,22,15,16,17,18,19,20,21/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHH/rB:;d1;s2;;d5;s6;s1d2;s3d4;d7;;s6;s7;s12s13;s8s11;s11;d11;;;s5s10;s10s16d18d19;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;/rC:6.0287,-3.3647,0;5.6593,-5.0599,0;7.0108,-3.5787,0;6.6414,-5.2739,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;5.3579,-4.1064,0;7.3222,-4.5344,0;2.4913,-.8227,0;4.0767,-2.9409,0;.5916,.8063,0;.5842,-.8118,0;;4.3808,-3.8935,0;3.0996,-2.7279,0;4.7496,-2.2011,0;3.7481,-1.4712,0;1.8428,-2.0795,0;3.0866,-.0122,0;2.7955,-1.7753,0;8.2993,-4.7473,0;5.8759,-2.8886,0;5.3223,-5.4293,0;7.3462,-3.2079,0;6.7921,-5.7507,0;2.6553,1.2792,0;.1598,1.0583,0;.7971,1.2621,0;.7855,-1.2695,0;.15,-1.0598,0;-.3731,-.3329,0;-.37,.3363,0;4.0444,-4.2633,0;2.7631,-3.0978,0;
Duplicates	CHEMBL103923
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103923.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103923.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103923.sdf