CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103797 (3908)

Formula C₁₄H₁₅ClN₂O₃S₂

MW 358.86

InChIKey USKJRPFWACQXMV-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

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 3.86

logP 5.3274

PSA 111.89

MR 89.3794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.91452

PM7_Total_Energy_ev -3801.09723

PM7_Electronic_Energy_ev -26229.5137

PM7_Dipole_Debye 4.65854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 348.42

PM7_COSMO_Volue_cubic_ang 386.5

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.925983914612147

OPENEYE_Name 1-(4-chlorophenyl)-3-[(5-ethyl-4-methyl-2-thienyl)sulfonyl]urea

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2cc(c(s2)CC)C)Cl

Canonical_SMILES CCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl

InChI 1/C14H15ClN2O3S2/c1-3-12-9(2)8-13(21-12)22(19,20)17-14(18)16-11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C14H15ClN2O3S2/c1-3-12-9(2)8-13(21-12)22(19,20)17-14(18)16-11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3,(H2,16,17,18)

AuxInfo 1/1/N:13,12,14,3,4,1,2,5,6,8,7,9,10,11,22,15,16,17,18,19,20,21/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:22.6/rA:37nCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;d5;;s6;;s9s13;s7s11;s11;d11;;;s9s10;s10s16d18d19;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;1.0015,0,0;-4.6458,.5388,0;-6.1393,-.807,0;1.3133,.9518,0;-.3065,.9518,0;-2.9517,.8996,0;1.5883,-.8097,0;3.9299,1.7979,0;2.9784,1.4902,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;.5008,1.5426,0;-1.2577,1.2604,0;-6.8821,-1.4765,0;-3.9588,-.5923,0;-5.6996,1.3394,0;-5.0758,-1.6003,0;-6.818,.333,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;3.1322,1.0145,0;2.8246,1.966,0;-4.0071,1.6973,0;-2.313,2.0581,0;

Duplicates CHEMBL103797

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103797.sdf

Formula	C₁₄H₁₅ClN₂O₃S₂
MW	358.86
InChIKey	USKJRPFWACQXMV-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
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	3.86
logP	5.3274
PSA	111.89
MR	89.3794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.91452
PM7_Total_Energy_ev	-3801.09723
PM7_Electronic_Energy_ev	-26229.5137
PM7_Dipole_Debye	4.65854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	348.42
PM7_COSMO_Volue_cubic_ang	386.5
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.925983914612147
OPENEYE_Name	1-(4-chlorophenyl)-3-[(5-ethyl-4-methyl-2-thienyl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2cc(c(s2)CC)C)Cl
Canonical_SMILES	CCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl
InChI	1/C14H15ClN2O3S2/c1-3-12-9(2)8-13(21-12)22(19,20)17-14(18)16-11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C14H15ClN2O3S2/c1-3-12-9(2)8-13(21-12)22(19,20)17-14(18)16-11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3,(H2,16,17,18)
AuxInfo	1/1/N:13,12,14,3,4,1,2,5,6,8,7,9,10,11,22,15,16,17,18,19,20,21/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:22.6/rA:37nCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;d5;;s6;;s9s13;s7s11;s11;d11;;;s9s10;s10s16d18d19;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;1.0015,0,0;-4.6458,.5388,0;-6.1393,-.807,0;1.3133,.9518,0;-.3065,.9518,0;-2.9517,.8996,0;1.5883,-.8097,0;3.9299,1.7979,0;2.9784,1.4902,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;.5008,1.5426,0;-1.2577,1.2604,0;-6.8821,-1.4765,0;-3.9588,-.5923,0;-5.6996,1.3394,0;-5.0758,-1.6003,0;-6.818,.333,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;3.1322,1.0145,0;2.8246,1.966,0;-4.0071,1.6973,0;-2.313,2.0581,0;
Duplicates	CHEMBL103797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103797.sdf