CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195020 (2537686)

Formula C₁₇H₁₅ClO₆S

MW 382.81

InChIKey NSHNBIMVOFLUCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.3833

PSA 87.28

MR 93.234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.98266

PM7_Total_Energy_ev -4504.59735

PM7_Electronic_Energy_ev -31204.88748

PM7_Dipole_Debye 2.87399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 374.99

PM7_COSMO_Volue_cubic_ang 413.39

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 3.281750789793439

OPENEYE_Name methyl (~{E})-3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxy-phenyl]prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC)OC)OS(=O)(=O)c2ccc(cc2)Cl

Canonical_SMILES COC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)c1ccc(cc1)Cl

InChI 1/C17H15ClO6S/c1-22-16-11-12(4-10-17(19)23-2)3-9-15(16)24-25(20,21)14-7-5-13(18)6-8-14/h3-11H,1-2H3

InChI_3D 1S/C17H15ClO6S/c1-22-16-11-12(4-10-17(19)23-2)3-9-15(16)24-25(20,21)14-7-5-13(18)6-8-14/h3-11H,1-2H3/b10-4+

AuxInfo 1/0/N:16,17,1,13,5,6,3,4,2,14,7,8,12,11,9,10,15,25,18,19,20,21,23,22,24/E:(5,6)(7,8)(20,21)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;d15;;;s10s16;s9;s15s17;s11d19d20s22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;-.8675,.4975,0;-4.1089,.3681,0;-4.9808,1.8681,0;-4.9779,-.1371,0;-5.8498,1.3629,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.1147,1.3681,0;-5.8528,.3578,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;4.3287,-1.5075,0;4.3316,.4925,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;3.4634,-1.0063,0;-3.2502,1.8707,0;-6.7173,-.1448,0;0,-.5,0;-1.3001,.2469,0;-3.6748,.12,0;-4.9815,2.3681,0;-4.975,-.6371,0;-6.2828,1.6129,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;

Duplicates CHEMBL5195020

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195020.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195020.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195020.sdf

Formula	C₁₇H₁₅ClO₆S
MW	382.81
InChIKey	NSHNBIMVOFLUCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.3833
PSA	87.28
MR	93.234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.98266
PM7_Total_Energy_ev	-4504.59735
PM7_Electronic_Energy_ev	-31204.88748
PM7_Dipole_Debye	2.87399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	374.99
PM7_COSMO_Volue_cubic_ang	413.39
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	3.281750789793439
OPENEYE_Name	methyl (~{E})-3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxy-phenyl]prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC)OC)OS(=O)(=O)c2ccc(cc2)Cl
Canonical_SMILES	COC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C17H15ClO6S/c1-22-16-11-12(4-10-17(19)23-2)3-9-15(16)24-25(20,21)14-7-5-13(18)6-8-14/h3-11H,1-2H3
InChI_3D	1S/C17H15ClO6S/c1-22-16-11-12(4-10-17(19)23-2)3-9-15(16)24-25(20,21)14-7-5-13(18)6-8-14/h3-11H,1-2H3/b10-4+
AuxInfo	1/0/N:16,17,1,13,5,6,3,4,2,14,7,8,12,11,9,10,15,25,18,19,20,21,23,22,24/E:(5,6)(7,8)(20,21)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;d15;;;s10s16;s9;s15s17;s11d19d20s22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;-.8675,.4975,0;-4.1089,.3681,0;-4.9808,1.8681,0;-4.9779,-.1371,0;-5.8498,1.3629,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.1147,1.3681,0;-5.8528,.3578,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;4.3287,-1.5075,0;4.3316,.4925,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;3.4634,-1.0063,0;-3.2502,1.8707,0;-6.7173,-.1448,0;0,-.5,0;-1.3001,.2469,0;-3.6748,.12,0;-4.9815,2.3681,0;-4.975,-.6371,0;-6.2828,1.6129,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7582,0;
Duplicates	CHEMBL5195020
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195020.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195020.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195020.sdf