CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110824 (11716)

Formula C₁₈H₁₅Cl₂NO₅S

MW 428.29

InChIKey DESBNISDYNFRCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.9982

PSA 90.94

MR 101.892

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.51608

PM7_Total_Energy_ev -4785.28584

PM7_Electronic_Energy_ev -36591.94176

PM7_Dipole_Debye 2.46821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 384.87

PM7_COSMO_Volue_cubic_ang 453.27

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -5.6155

PM7_Electronigativity_ev 5.6155

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 3.6560974202898553

OPENEYE_Name 3-[(3,5-dichloro-2-pyridyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3c(cc(cn3)Cl)Cl)S(=O)(=O)C

Canonical_SMILES Clc1cnc(c(c1)Cl)OC1=C(c2ccc(cc2)S(=O)(=O)C)C(OC1=O)(C)C

InChI 1/C18H15Cl2NO5S/c1-18(2)14(10-4-6-12(7-5-10)27(3,23)24)15(17(22)26-18)25-16-13(20)8-11(19)9-21-16/h4-9H,1-3H3

InChI_3D 1S/C18H15Cl2NO5S/c1-18(2)14(10-4-6-12(7-5-10)27(3,23)24)15(17(22)26-18)25-16-13(20)8-11(19)9-21-16/h4-9H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,6,7,9,8,10,12,13,11,14,15,26,27,19,20,21,22,24,23,25/E:(1,2)(4,5)(6,7)(23,24)/CRV:27.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d10;s7;d12;s13;s12;s15;s15;;d6s11;d14;;;s14s15;s11s13;s8s18d21d22;s9;s10;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:4.4412,4.2771,0;6.1372,3.9112,0;4.6532,5.2597,0;6.3492,4.8938,0;;-.8675,1.5027,0;5.1843,3.6078,0;5.6083,5.573,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;4.8152,1.8972,0;3.8986,1.4938,0;4.0015,.4991,0;5.484,1.1517,0;6.8965,.1185,0;6.155,1.8931,0;6.1883,8.2612,0;0,2.0104,0;3.2552,-.1665,0;4.9999,7.4946,0;6.9549,7.0728,0;4.9784,.2836,0;2.3856,2.3732,0;5.9774,7.2837,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.9655,4.1234,0;6.5073,3.575,0;4.2817,5.5943,0;6.8256,5.0454,0;0,-.5,0;-1.3012,1.7514,0;6.6013,-.2851,0;7.1917,.5221,0;7.3001,-.1767,0;5.7843,2.2286,0;6.5258,1.5576,0;6.4905,2.2638,0;5.6995,8.3666,0;6.677,8.1557,0;6.2937,8.7499,0;

Duplicates CHEMBL110824

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110824.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110824.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110824.sdf

Formula	C₁₈H₁₅Cl₂NO₅S
MW	428.29
InChIKey	DESBNISDYNFRCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.9982
PSA	90.94
MR	101.892
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.51608
PM7_Total_Energy_ev	-4785.28584
PM7_Electronic_Energy_ev	-36591.94176
PM7_Dipole_Debye	2.46821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	384.87
PM7_COSMO_Volue_cubic_ang	453.27
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-5.6155
PM7_Electronigativity_ev	5.6155
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	3.6560974202898553
OPENEYE_Name	3-[(3,5-dichloro-2-pyridyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3c(cc(cn3)Cl)Cl)S(=O)(=O)C
Canonical_SMILES	Clc1cnc(c(c1)Cl)OC1=C(c2ccc(cc2)S(=O)(=O)C)C(OC1=O)(C)C
InChI	1/C18H15Cl2NO5S/c1-18(2)14(10-4-6-12(7-5-10)27(3,23)24)15(17(22)26-18)25-16-13(20)8-11(19)9-21-16/h4-9H,1-3H3
InChI_3D	1S/C18H15Cl2NO5S/c1-18(2)14(10-4-6-12(7-5-10)27(3,23)24)15(17(22)26-18)25-16-13(20)8-11(19)9-21-16/h4-9H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,6,7,9,8,10,12,13,11,14,15,26,27,19,20,21,22,24,23,25/E:(1,2)(4,5)(6,7)(23,24)/CRV:27.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d10;s7;d12;s13;s12;s15;s15;;d6s11;d14;;;s14s15;s11s13;s8s18d21d22;s9;s10;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:4.4412,4.2771,0;6.1372,3.9112,0;4.6532,5.2597,0;6.3492,4.8938,0;;-.8675,1.5027,0;5.1843,3.6078,0;5.6083,5.573,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;4.8152,1.8972,0;3.8986,1.4938,0;4.0015,.4991,0;5.484,1.1517,0;6.8965,.1185,0;6.155,1.8931,0;6.1883,8.2612,0;0,2.0104,0;3.2552,-.1665,0;4.9999,7.4946,0;6.9549,7.0728,0;4.9784,.2836,0;2.3856,2.3732,0;5.9774,7.2837,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.9655,4.1234,0;6.5073,3.575,0;4.2817,5.5943,0;6.8256,5.0454,0;0,-.5,0;-1.3012,1.7514,0;6.6013,-.2851,0;7.1917,.5221,0;7.3001,-.1767,0;5.7843,2.2286,0;6.5258,1.5576,0;6.4905,2.2638,0;5.6995,8.3666,0;6.677,8.1557,0;6.2937,8.7499,0;
Duplicates	CHEMBL110824
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110824.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110824.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110824.sdf