CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196248 (2539016)

Formula C₂₀H₂₁ClO₆S

MW 424.9

InChIKey BGVPFVABZXDGQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 5.02

logP 5.5536

PSA 87.28

MR 107.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.20599

PM7_Total_Energy_ev -4954.57604

PM7_Electronic_Energy_ev -36508.03888

PM7_Dipole_Debye 2.94878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 435.58

PM7_COSMO_Volue_cubic_ang 478.85

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 3.248119005705961

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

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

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

InChI 1/C20H21ClO6S/c1-3-4-13-26-20(22)12-6-15-5-11-18(19(14-15)25-2)27-28(23,24)17-9-7-16(21)8-10-17/h5-12,14H,3-4,13H2,1-2H3

InChI_3D 1S/C20H21ClO6S/c1-3-4-13-26-20(22)12-6-15-5-11-18(19(14-15)25-2)27-28(23,24)17-9-7-16(21)8-10-17/h5-12,14H,3-4,13H2,1-2H3/b12-6+

AuxInfo 1/0/N:16,17,18,19,1,13,5,6,3,4,2,14,20,7,8,12,11,9,10,15,28,21,22,23,24,26,25,27/E:(7,8)(9,10)(23,24)/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;s16;s18;s19;d15;;;s10s17;s9;s15s20;s11d22d23s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/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;7.7928,-1.5125,0;.866,3.5104,0;6.9275,-1.0113,0;6.0622,-.51,0;5.1969,-.0088,0;3.4634,-1.0063,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;4.3316,.4925,0;-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;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.6769,-1.4439,0;7.1781,-.5786,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;5.4475,.4239,0;

Duplicates CHEMBL5196248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196248.sdf

Formula	C₂₀H₂₁ClO₆S
MW	424.9
InChIKey	BGVPFVABZXDGQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	5.02
logP	5.5536
PSA	87.28
MR	107.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.20599
PM7_Total_Energy_ev	-4954.57604
PM7_Electronic_Energy_ev	-36508.03888
PM7_Dipole_Debye	2.94878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	435.58
PM7_COSMO_Volue_cubic_ang	478.85
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	3.248119005705961
OPENEYE_Name	butyl (~{E})-3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxy-phenyl]prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCCCC)OC)OS(=O)(=O)c2ccc(cc2)Cl
Canonical_SMILES	CCCCOC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C20H21ClO6S/c1-3-4-13-26-20(22)12-6-15-5-11-18(19(14-15)25-2)27-28(23,24)17-9-7-16(21)8-10-17/h5-12,14H,3-4,13H2,1-2H3
InChI_3D	1S/C20H21ClO6S/c1-3-4-13-26-20(22)12-6-15-5-11-18(19(14-15)25-2)27-28(23,24)17-9-7-16(21)8-10-17/h5-12,14H,3-4,13H2,1-2H3/b12-6+
AuxInfo	1/0/N:16,17,18,19,1,13,5,6,3,4,2,14,20,7,8,12,11,9,10,15,28,21,22,23,24,26,25,27/E:(7,8)(9,10)(23,24)/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;s16;s18;s19;d15;;;s10s17;s9;s15s20;s11d22d23s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/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;7.7928,-1.5125,0;.866,3.5104,0;6.9275,-1.0113,0;6.0622,-.51,0;5.1969,-.0088,0;3.4634,-1.0063,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;4.3316,.4925,0;-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;8.0434,-1.0799,0;7.5422,-1.9452,0;8.2254,-1.7632,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.6769,-1.4439,0;7.1781,-.5786,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;5.4475,.4239,0;
Duplicates	CHEMBL5196248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196248.sdf