CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110764 (11650)

Formula C₁₁H₁₇Cl₂NOS

MW 282.23

InChIKey PORQOHRXAJJKGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 4.5771

PSA 50.24

MR 73.51

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.40368

PM7_Total_Energy_ev -2772.88798

PM7_Electronic_Energy_ev -17172.11471

PM7_Dipole_Debye 4.39183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 305.16

PM7_COSMO_Volue_cubic_ang 329.58

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 3.5942557316250845

OPENEYE_Name 4,5-dichloro-2-octyl-isothiazol-3-one

SMILES c1(c(sn(c1=O)CCCCCCCC)Cl)Cl

Canonical_SMILES CCCCCCCCn1sc(c(c1=O)Cl)Cl

InChI 1/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3

InChI_3D 1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3

AuxInfo 1/0/N:4,5,6,7,8,9,10,11,1,2,3,15,16,12,13,14/rA:33nCCCCCCCCCCCNOSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s5;s6;s7;s8;s9;s10;s3s11;d3;s2s12;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.3065,.9518,0;1.0015,0,0;8.9252,3.4133,0;7.9737,3.1056,0;7.0222,2.7979,0;6.0707,2.4902,0;5.1193,2.1825,0;4.1678,1.8749,0;3.2163,1.5672,0;2.2648,1.2595,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;-.5888,-.8082,0;-1.2577,1.2604,0;8.7714,3.889,0;9.0791,2.9375,0;9.401,3.5671,0;8.1276,2.6298,0;7.8199,3.5813,0;7.1761,2.3222,0;6.8684,3.2736,0;6.2246,2.0145,0;5.9169,2.966,0;5.2731,1.7068,0;4.9654,2.6583,0;4.3216,1.3991,0;4.0139,2.3506,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;2.1109,1.7352,0;

Duplicates CHEMBL110764

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110764.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110764.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110764.sdf

Formula	C₁₁H₁₇Cl₂NOS
MW	282.23
InChIKey	PORQOHRXAJJKGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	4.5771
PSA	50.24
MR	73.51
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.40368
PM7_Total_Energy_ev	-2772.88798
PM7_Electronic_Energy_ev	-17172.11471
PM7_Dipole_Debye	4.39183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	305.16
PM7_COSMO_Volue_cubic_ang	329.58
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	3.5942557316250845
OPENEYE_Name	4,5-dichloro-2-octyl-isothiazol-3-one
SMILES	c1(c(sn(c1=O)CCCCCCCC)Cl)Cl
Canonical_SMILES	CCCCCCCCn1sc(c(c1=O)Cl)Cl
InChI	1/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
InChI_3D	1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
AuxInfo	1/0/N:4,5,6,7,8,9,10,11,1,2,3,15,16,12,13,14/rA:33nCCCCCCCCCCCNOSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s5;s6;s7;s8;s9;s10;s3s11;d3;s2s12;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.3065,.9518,0;1.0015,0,0;8.9252,3.4133,0;7.9737,3.1056,0;7.0222,2.7979,0;6.0707,2.4902,0;5.1193,2.1825,0;4.1678,1.8749,0;3.2163,1.5672,0;2.2648,1.2595,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;-.5888,-.8082,0;-1.2577,1.2604,0;8.7714,3.889,0;9.0791,2.9375,0;9.401,3.5671,0;8.1276,2.6298,0;7.8199,3.5813,0;7.1761,2.3222,0;6.8684,3.2736,0;6.2246,2.0145,0;5.9169,2.966,0;5.2731,1.7068,0;4.9654,2.6583,0;4.3216,1.3991,0;4.0139,2.3506,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;2.1109,1.7352,0;
Duplicates	CHEMBL110764
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110764.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110764.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110764.sdf