CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112119_s0 (13257)

Formula C₁₈H₁₉Cl₂NO₅S

MW 432.32

InChIKey BNJVXPHUCHCJOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 3.91

logP 5.0086

PSA 89.13

MR 107.084

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.26345

PM7_Total_Energy_ev -4840.54511

PM7_Electronic_Energy_ev -38735.44969

PM7_Dipole_Debye 5.94344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.066

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 387.47

PM7_COSMO_Volue_cubic_ang 467.92

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 10.066

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -5.553

PM7_Electronigativity_ev 5.553

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 3.4163315976069133

OPENEYE_Name [(4~{R})-4-isopropyl-1,1,3-trioxo-4,5,6,7-tetrahydro-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate

SMILES c1cc(c(c(c1)Cl)C(=O)OCN2C(=O)C3=C(S2(=O)=O)CCCC3C(C)C)Cl

Canonical_SMILES CC([C@H]1CCCC2=C1C(=O)N(S2(=O)=O)COC(=O)c1c(Cl)cccc1Cl)C

InChI 1/C18H19Cl2NO5S/c1-10(2)11-5-3-8-14-15(11)17(22)21(27(14,24)25)9-26-18(23)16-12(19)6-4-7-13(16)20/h4,6-7,10-11H,3,5,8-9H2,1-2H3

InChI_3D 1S/C18H19Cl2NO5S/c1-10(2)11-5-3-8-14-15(11)17(22)21(27(14,24)25)9-26-18(23)16-12(19)6-4-7-13(16)20/h4,6-7,10-11H,3,5,8-9H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:15,16,12,1,13,2,3,11,17,18,14,5,6,8,7,4,9,10,26,27,19,20,21,22,23,24,25/E:(1,2)(6,7)(12,13)(19,20)(24,25)/CRV:27.6/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s4;s8;s11;s12;s7s13;;;;s14s15s16;s9s17;d9;d10;;;s10s17;s8s19d22d23;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:8.7909,1.3775,0;8.2858,2.2406,0;8.2909,.5055,0;6.7857,1.3684,0;7.2857,2.2405,0;7.2858,.4965,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;5.7857,1.3684,0;.868,1.5137,0;0,1.0058,0;;.868,-.4979,0;1.2235,-2.4819,0;2.6321,-2.6075,0;4.2858,.5023,0;1.9906,-1.8404,0;3.2858,.5022,0;3.0028,-1.2637,0;5.2857,2.2344,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;2.6938,1.3168,0;6.7844,3.1057,0;6.7884,-.371,0;9.2909,1.3797,0;8.5345,2.6743,0;8.5435,.0739,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;-.1728,1.475,0;-.1701,-.4702,0;-.4925,.0864,0;.5468,-.8811,0;1.5442,-2.8654,0;.9027,-2.0983,0;.8399,-2.8026,0;3.0157,-2.2868,0;2.2485,-2.9282,0;2.9529,-2.9911,0;4.2858,1.0023,0;4.2858,.0023,0;2.3742,-1.5196,0;

Duplicates CHEMBL112119_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112119_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112119_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112119_s0.sdf

Formula	C₁₈H₁₉Cl₂NO₅S
MW	432.32
InChIKey	BNJVXPHUCHCJOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	3.91
logP	5.0086
PSA	89.13
MR	107.084
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.26345
PM7_Total_Energy_ev	-4840.54511
PM7_Electronic_Energy_ev	-38735.44969
PM7_Dipole_Debye	5.94344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.066
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	387.47
PM7_COSMO_Volue_cubic_ang	467.92
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	10.066
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-5.553
PM7_Electronigativity_ev	5.553
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	3.4163315976069133
OPENEYE_Name	[(4~{R})-4-isopropyl-1,1,3-trioxo-4,5,6,7-tetrahydro-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate
SMILES	c1cc(c(c(c1)Cl)C(=O)OCN2C(=O)C3=C(S2(=O)=O)CCCC3C(C)C)Cl
Canonical_SMILES	CC([C@H]1CCCC2=C1C(=O)N(S2(=O)=O)COC(=O)c1c(Cl)cccc1Cl)C
InChI	1/C18H19Cl2NO5S/c1-10(2)11-5-3-8-14-15(11)17(22)21(27(14,24)25)9-26-18(23)16-12(19)6-4-7-13(16)20/h4,6-7,10-11H,3,5,8-9H2,1-2H3
InChI_3D	1S/C18H19Cl2NO5S/c1-10(2)11-5-3-8-14-15(11)17(22)21(27(14,24)25)9-26-18(23)16-12(19)6-4-7-13(16)20/h4,6-7,10-11H,3,5,8-9H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:15,16,12,1,13,2,3,11,17,18,14,5,6,8,7,4,9,10,26,27,19,20,21,22,23,24,25/E:(1,2)(6,7)(12,13)(19,20)(24,25)/CRV:27.6/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s4;s8;s11;s12;s7s13;;;;s14s15s16;s9s17;d9;d10;;;s10s17;s8s19d22d23;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:8.7909,1.3775,0;8.2858,2.2406,0;8.2909,.5055,0;6.7857,1.3684,0;7.2857,2.2405,0;7.2858,.4965,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;5.7857,1.3684,0;.868,1.5137,0;0,1.0058,0;;.868,-.4979,0;1.2235,-2.4819,0;2.6321,-2.6075,0;4.2858,.5023,0;1.9906,-1.8404,0;3.2858,.5022,0;3.0028,-1.2637,0;5.2857,2.2344,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;2.6938,1.3168,0;6.7844,3.1057,0;6.7884,-.371,0;9.2909,1.3797,0;8.5345,2.6743,0;8.5435,.0739,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;-.1728,1.475,0;-.1701,-.4702,0;-.4925,.0864,0;.5468,-.8811,0;1.5442,-2.8654,0;.9027,-2.0983,0;.8399,-2.8026,0;3.0157,-2.2868,0;2.2485,-2.9282,0;2.9529,-2.9911,0;4.2858,1.0023,0;4.2858,.0023,0;2.3742,-1.5196,0;
Duplicates	CHEMBL112119_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112119_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112119_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112119_s0.sdf