CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103317 (3425)

Formula C₁₄H₁₅ClN₂O₃S₂

MW 358.86

InChIKey YWSJJKOGXXYNDP-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 7

Unbranched_Chain 3

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 4.06

logP 5.4091

PSA 111.89

MR 89.2204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.92045

PM7_Total_Energy_ev -3800.94159

PM7_Electronic_Energy_ev -25921.1904

PM7_Dipole_Debye 4.95679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 351.78

PM7_COSMO_Volue_cubic_ang 385.8

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 3.044880383341221

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

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2ccc(s2)CCC)Cl

Canonical_SMILES CCCc1ccc(s1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl

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

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

AuxInfo 1/1/N:12,14,13,3,4,1,2,5,6,8,7,9,10,11,22,15,16,17,18,19,20,21/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:22.6/rA:37nCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s9;s12s13;s7s11;s11;d11;;;s9s10;s10s16d18d19;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:3.8422,4.4986,0;5.5387,4.1355,0;4.0525,5.4815,0;5.7491,5.1184,0;;1.0015,0,0;4.5863,3.8306,0;5.0071,5.7964,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;-3.1601,1.8777,0;-1.2577,1.2604,0;-2.2089,1.5691,0;4.377,2.8527,0;3.2163,1.5672,0;2.6834,3.2152,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;5.2164,6.7743,0;3.3666,4.3441,0;5.9094,3.7999,0;3.6804,5.8155,0;6.2253,5.2709,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;4.7482,2.5176,0;3.5874,1.2321,0;

Duplicates CHEMBL103317

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103317.sdf

Formula	C₁₄H₁₅ClN₂O₃S₂
MW	358.86
InChIKey	YWSJJKOGXXYNDP-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	7
Unbranched_Chain	3
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	4.06
logP	5.4091
PSA	111.89
MR	89.2204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.92045
PM7_Total_Energy_ev	-3800.94159
PM7_Electronic_Energy_ev	-25921.1904
PM7_Dipole_Debye	4.95679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	351.78
PM7_COSMO_Volue_cubic_ang	385.8
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	3.044880383341221
OPENEYE_Name	1-(4-chlorophenyl)-3-[(5-propyl-2-thienyl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2ccc(s2)CCC)Cl
Canonical_SMILES	CCCc1ccc(s1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl
InChI	1/C14H15ClN2O3S2/c1-2-3-12-8-9-13(21-12)22(19,20)17-14(18)16-11-6-4-10(15)5-7-11/h4-9H,2-3H2,1H3,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C14H15ClN2O3S2/c1-2-3-12-8-9-13(21-12)22(19,20)17-14(18)16-11-6-4-10(15)5-7-11/h4-9H,2-3H2,1H3,(H2,16,17,18)
AuxInfo	1/1/N:12,14,13,3,4,1,2,5,6,8,7,9,10,11,22,15,16,17,18,19,20,21/E:(4,5)(6,7)(19,20)/F:m/E:m/CRV:22.6/rA:37nCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s9;s12s13;s7s11;s11;d11;;;s9s10;s10s16d18d19;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s16;/rC:3.8422,4.4986,0;5.5387,4.1355,0;4.0525,5.4815,0;5.7491,5.1184,0;;1.0015,0,0;4.5863,3.8306,0;5.0071,5.7964,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;-3.1601,1.8777,0;-1.2577,1.2604,0;-2.2089,1.5691,0;4.377,2.8527,0;3.2163,1.5672,0;2.6834,3.2152,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;5.2164,6.7743,0;3.3666,4.3441,0;5.9094,3.7999,0;3.6804,5.8155,0;6.2253,5.2709,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-1.412,.7848,0;-1.1034,1.736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;4.7482,2.5176,0;3.5874,1.2321,0;
Duplicates	CHEMBL103317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103317.sdf