CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103673 (3780)

Formula C₁₅H₁₄Cl₂N₂O₃S₂

MW 405.31

InChIKey IKKUNLRMMWKWCT-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

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 4.46

logP 5.9888

PSA 111.89

MR 97.0824

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.58927

PM7_Total_Energy_ev -4177.36045

PM7_Electronic_Energy_ev -29662.73189

PM7_Dipole_Debye 4.51239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 366.93

PM7_COSMO_Volue_cubic_ang 410.4

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 3.047488954121777

OPENEYE_Name 1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydrobenzothiophen-2-ylsulfonyl)urea

SMILES c1cc(c(cc1NC(=O)NS(=O)(=O)c2cc3c(s2)CCCC3)Cl)Cl

Canonical_SMILES O=C(NS(=O)(=O)c1cc2c(s1)CCCC2)Nc1ccc(c(c1)Cl)Cl

InChI 1/C15H14Cl2N2O3S2/c16-11-6-5-10(8-12(11)17)18-15(20)19-24(21,22)14-7-9-3-1-2-4-13(9)23-14/h5-8H,1-4H2,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C15H14Cl2N2O3S2/c16-11-6-5-10(8-12(11)17)18-15(20)19-24(21,22)14-7-9-3-1-2-4-13(9)23-14/h5-8H,1-4H2,(H2,18,19,20)

AuxInfo 1/1/N:14,15,12,13,1,2,3,4,5,6,7,8,9,10,11,23,24,16,17,18,19,20,21,22/E:(21,22)/F:m/E:m/CRV:24.6/rA:38nCCCCCCCCCCCCCCCNNOOOSSClClHHHHHHHHHHHHHH/rB:d1;;;s3;s1d4;s2;s4d7;d5;d3;;s5;s9;s12;s13s14;s6s11;s11;d11;;;s9s10;s10s17d19d20;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:6.7869,3.1013,0;7.2831,3.9696,0;2.6938,-.3125,0;8.2909,2.2361,0;1.736,-.0012,0;7.2857,2.2346,0;8.2883,3.9711,0;8.7973,3.1044,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;6.7857,1.3685,0;5.2858,.5024,0;5.2857,2.2345,0;4.2857,1.5024,0;4.2859,-.4976,0;2.6938,1.3169,0;4.2858,.5024,0;8.7844,4.8393,0;9.7973,3.1059,0;6.2869,3.1006,0;7.0318,4.4019,0;2.8483,-.788,0;8.5403,1.8027,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;7.0358,.9355,0;5.5358,.0694,0;

Duplicates CHEMBL103673

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103673.sdf

Formula	C₁₅H₁₄Cl₂N₂O₃S₂
MW	405.31
InChIKey	IKKUNLRMMWKWCT-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
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	4.46
logP	5.9888
PSA	111.89
MR	97.0824
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.58927
PM7_Total_Energy_ev	-4177.36045
PM7_Electronic_Energy_ev	-29662.73189
PM7_Dipole_Debye	4.51239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	366.93
PM7_COSMO_Volue_cubic_ang	410.4
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	3.047488954121777
OPENEYE_Name	1-(3,4-dichlorophenyl)-3-(4,5,6,7-tetrahydrobenzothiophen-2-ylsulfonyl)urea
SMILES	c1cc(c(cc1NC(=O)NS(=O)(=O)c2cc3c(s2)CCCC3)Cl)Cl
Canonical_SMILES	O=C(NS(=O)(=O)c1cc2c(s1)CCCC2)Nc1ccc(c(c1)Cl)Cl
InChI	1/C15H14Cl2N2O3S2/c16-11-6-5-10(8-12(11)17)18-15(20)19-24(21,22)14-7-9-3-1-2-4-13(9)23-14/h5-8H,1-4H2,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C15H14Cl2N2O3S2/c16-11-6-5-10(8-12(11)17)18-15(20)19-24(21,22)14-7-9-3-1-2-4-13(9)23-14/h5-8H,1-4H2,(H2,18,19,20)
AuxInfo	1/1/N:14,15,12,13,1,2,3,4,5,6,7,8,9,10,11,23,24,16,17,18,19,20,21,22/E:(21,22)/F:m/E:m/CRV:24.6/rA:38nCCCCCCCCCCCCCCCNNOOOSSClClHHHHHHHHHHHHHH/rB:d1;;;s3;s1d4;s2;s4d7;d5;d3;;s5;s9;s12;s13s14;s6s11;s11;d11;;;s9s10;s10s17d19d20;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:6.7869,3.1013,0;7.2831,3.9696,0;2.6938,-.3125,0;8.2909,2.2361,0;1.736,-.0012,0;7.2857,2.2346,0;8.2883,3.9711,0;8.7973,3.1044,0;1.736,1.0058,0;3.2858,.5023,0;5.7857,1.3685,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;6.7857,1.3685,0;5.2858,.5024,0;5.2857,2.2345,0;4.2857,1.5024,0;4.2859,-.4976,0;2.6938,1.3169,0;4.2858,.5024,0;8.7844,4.8393,0;9.7973,3.1059,0;6.2869,3.1006,0;7.0318,4.4019,0;2.8483,-.788,0;8.5403,1.8027,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;7.0358,.9355,0;5.5358,.0694,0;
Duplicates	CHEMBL103673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103673.sdf