CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103035 (3146)

Formula C₁₅H₁₇ClN₂O₃S₂

MW 372.88

InChIKey SOVMHFMDEDNKNE-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

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 4.48

logP 5.7541

PSA 111.89

MR 93.9104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.98338

PM7_Total_Energy_ev -3950.91517

PM7_Electronic_Energy_ev -28418.51565

PM7_Dipole_Debye 5.07596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 359.75

PM7_COSMO_Volue_cubic_ang 410

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.9744091798032475

OPENEYE_Name 1-[(5-~{tert}-butyl-2-thienyl)sulfonyl]-3-(4-chlorophenyl)urea

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

Canonical_SMILES Clc1ccc(cc1)NC(=O)NS(=O)(=O)c1ccc(s1)C(C)(C)C

InChI 1/C15H17ClN2O3S2/c1-15(2,3)12-8-9-13(22-12)23(20,21)18-14(19)17-11-6-4-10(16)5-7-11/h4-9H,1-3H3,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C15H17ClN2O3S2/c1-15(2,3)12-8-9-13(22-12)23(20,21)18-14(19)17-11-6-4-10(16)5-7-11/h4-9H,1-3H3,(H2,17,18,19)

AuxInfo 1/1/N:12,13,14,3,4,1,2,5,6,8,7,9,10,11,15,23,16,17,18,19,20,21,22/E:(1,2,3)(4,5)(6,7)(20,21)/F:m/E:m/CRV:23.6/rA:40nCCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;;;s9s12s13s14;s7s11;s11;d11;;;s9s10;s10s17d19d20;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;/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;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.2577,1.2604,0;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;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;4.7482,2.5176,0;3.5874,1.2321,0;

Duplicates CHEMBL103035

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103035.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103035.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103035.sdf

Formula	C₁₅H₁₇ClN₂O₃S₂
MW	372.88
InChIKey	SOVMHFMDEDNKNE-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
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	4.48
logP	5.7541
PSA	111.89
MR	93.9104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.98338
PM7_Total_Energy_ev	-3950.91517
PM7_Electronic_Energy_ev	-28418.51565
PM7_Dipole_Debye	5.07596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	359.75
PM7_COSMO_Volue_cubic_ang	410
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.9744091798032475
OPENEYE_Name	1-[(5-~{tert}-butyl-2-thienyl)sulfonyl]-3-(4-chlorophenyl)urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2ccc(s2)C(C)(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)NC(=O)NS(=O)(=O)c1ccc(s1)C(C)(C)C
InChI	1/C15H17ClN2O3S2/c1-15(2,3)12-8-9-13(22-12)23(20,21)18-14(19)17-11-6-4-10(16)5-7-11/h4-9H,1-3H3,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C15H17ClN2O3S2/c1-15(2,3)12-8-9-13(22-12)23(20,21)18-14(19)17-11-6-4-10(16)5-7-11/h4-9H,1-3H3,(H2,17,18,19)
AuxInfo	1/1/N:12,13,14,3,4,1,2,5,6,8,7,9,10,11,15,23,16,17,18,19,20,21,22/E:(1,2,3)(4,5)(6,7)(20,21)/F:m/E:m/CRV:23.6/rA:40nCCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;;;s9s12s13s14;s7s11;s11;d11;;;s9s10;s10s17d19d20;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;/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;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.2577,1.2604,0;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;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;4.7482,2.5176,0;3.5874,1.2321,0;
Duplicates	CHEMBL103035
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103035.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103035.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103035.sdf