CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195674 (2538402)

Formula C₁₄H₁₈O₄S

MW 282.35

InChIKey PANDOXYYUOBBSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.7049

PSA 68.82

MR 74.193

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.55012

PM7_Total_Energy_ev -3320.61685

PM7_Electronic_Energy_ev -21589.27127

PM7_Dipole_Debye 4.14492

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 313.12

PM7_COSMO_Volue_cubic_ang 336.28

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -5.4785

PM7_Electronigativity_ev 5.4785

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 3.2928099012616565

OPENEYE_Name ~{tert}-butyl (~{E})-3-(p-tolylsulfonyl)prop-2-enoate

SMILES c1cc(ccc1C)S(=O)(=O)C=CC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)/C=C/S(=O)(=O)c1ccc(cc1)C

InChI 1/C14H18O4S/c1-11-5-7-12(8-6-11)19(16,17)10-9-13(15)18-14(2,3)4/h5-10H,1-4H3

InChI_3D 1S/C14H18O4S/c1-11-5-7-12(8-6-11)19(16,17)10-9-13(15)18-14(2,3)4/h5-10H,1-4H3/b10-9+

AuxInfo 1/0/N:10,11,12,13,1,2,3,4,7,8,5,6,9,14,15,16,17,18,19/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:19.6/rA:37nCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;s5;;;;s11s12s13;d9;;;s9s14;s6s8d16d17;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;0,4.0104,0;-.866,5.5104,0;0,-1,0;-1.7321,8.0104,0;-.7321,7.0104,0;-2.7321,7.0104,0;-1.7321,7.0104,0;0,6.0104,0;-1,3.0104,0;1,3.0104,0;-1.7321,6.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.2604,0;.433,4.2604,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;-.7321,7.5104,0;-.7321,6.5104,0;-.2321,7.0104,0;-2.7321,6.5104,0;-2.7321,7.5104,0;-3.2321,7.0104,0;

Duplicates CHEMBL5195674

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195674.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195674.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195674.sdf

Formula	C₁₄H₁₈O₄S
MW	282.35
InChIKey	PANDOXYYUOBBSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.7049
PSA	68.82
MR	74.193
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.55012
PM7_Total_Energy_ev	-3320.61685
PM7_Electronic_Energy_ev	-21589.27127
PM7_Dipole_Debye	4.14492
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	313.12
PM7_COSMO_Volue_cubic_ang	336.28
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-5.4785
PM7_Electronigativity_ev	5.4785
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	3.2928099012616565
OPENEYE_Name	~{tert}-butyl (~{E})-3-(p-tolylsulfonyl)prop-2-enoate
SMILES	c1cc(ccc1C)S(=O)(=O)C=CC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)/C=C/S(=O)(=O)c1ccc(cc1)C
InChI	1/C14H18O4S/c1-11-5-7-12(8-6-11)19(16,17)10-9-13(15)18-14(2,3)4/h5-10H,1-4H3
InChI_3D	1S/C14H18O4S/c1-11-5-7-12(8-6-11)19(16,17)10-9-13(15)18-14(2,3)4/h5-10H,1-4H3/b10-9+
AuxInfo	1/0/N:10,11,12,13,1,2,3,4,7,8,5,6,9,14,15,16,17,18,19/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:19.6/rA:37nCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;s5;;;;s11s12s13;d9;;;s9s14;s6s8d16d17;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.5104,0;0,4.0104,0;-.866,5.5104,0;0,-1,0;-1.7321,8.0104,0;-.7321,7.0104,0;-2.7321,7.0104,0;-1.7321,7.0104,0;0,6.0104,0;-1,3.0104,0;1,3.0104,0;-1.7321,6.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,4.2604,0;.433,4.2604,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;-.7321,7.5104,0;-.7321,6.5104,0;-.2321,7.0104,0;-2.7321,6.5104,0;-2.7321,7.5104,0;-3.2321,7.0104,0;
Duplicates	CHEMBL5195674
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195674.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195674.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195674.sdf