CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194266 (2536867)

Formula C₁₆H₁₈ClFO₅S

MW 376.83

InChIKey SHZHHEDUSSTEAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.4875

PSA 89.05

MR 88.4618

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.04763

PM7_Total_Energy_ev -4593.96079

PM7_Electronic_Energy_ev -33800.48614

PM7_Dipole_Debye 5.30341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 340.37

PM7_COSMO_Volue_cubic_ang 409.45

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 2.9648380162120715

OPENEYE_Name ethyl (3~{S},6~{R})-6-[(2-chloro-4-fluoro-phenyl)methylsulfonyl]-3-hydroxy-cyclohexene-1-carboxylate

SMILES c1cc(cc(c1CS(=O)(=O)C2C(=CC(CC2)O)C(=O)OCC)Cl)F

Canonical_SMILES CCOC(=O)C1=C[C@@H](O)CC[C@H]1S(=O)(=O)Cc1ccc(cc1Cl)F

InChI 1/C16H18ClFO5S/c1-2-23-16(20)13-8-12(19)5-6-15(13)24(21,22)9-10-3-4-11(18)7-14(10)17/h3-4,7-8,12,15,19H,2,5-6,9H2,1H3

InChI_3D 1S/C16H18ClFO5S/c1-2-23-16(20)13-8-12(19)5-6-15(13)24(21,22)9-10-3-4-11(18)7-14(10)17/h3-4,7-8,12,15,19H,2,5-6,9H2,1H3/t12-,15+/m0/s1

AuxInfo 1/0/N:14,16,1,2,10,11,3,7,15,4,5,12,8,6,13,9,24,22,20,17,18,19,21,23/E:(21,22)/CRV:24.6/rA:42cCCCCCCCCCCCCCCCCOOOOOFSClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s8;;s10;s7s10;s8s11;;s4;s14;d9;;;s12;s9s16;s5;s13s15d18d19;s6;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s20;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.0999,3.5901,0;-4.1154,3.7657,0;-3.7738,4.7055,0;-4.8002,1.8811,0;-3.8091,2.0488,0;-5.4455,2.6518,0;-3.47,2.995,0;-3.7338,7.351,0;-1.735,2.0001,0;-4.0753,6.4111,0;-2.7891,4.8797,0;-2.1051,3.3651,0;-3.0999,1.6301,0;-6.573,1.3134,0;-4.4169,5.4713,0;1.7328,-.0038,0;-2.6025,2.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-5.4209,3.9735,0;-4.6315,1.4104,0;-5.2339,1.6324,0;-3.3166,1.9625,0;-3.8106,1.5488,0;-5.8778,2.903,0;-3.149,3.3784,0;-4.2037,7.5218,0;-3.2638,7.1802,0;-3.563,7.8209,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.6054,6.2403,0;-4.5453,6.5819,0;-7.0653,1.4012,0;

Duplicates CHEMBL5194266

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194266.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194266.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194266.sdf

Formula	C₁₆H₁₈ClFO₅S
MW	376.83
InChIKey	SHZHHEDUSSTEAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.4875
PSA	89.05
MR	88.4618
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.04763
PM7_Total_Energy_ev	-4593.96079
PM7_Electronic_Energy_ev	-33800.48614
PM7_Dipole_Debye	5.30341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	340.37
PM7_COSMO_Volue_cubic_ang	409.45
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	2.9648380162120715
OPENEYE_Name	ethyl (3~{S},6~{R})-6-[(2-chloro-4-fluoro-phenyl)methylsulfonyl]-3-hydroxy-cyclohexene-1-carboxylate
SMILES	c1cc(cc(c1CS(=O)(=O)C2C(=CC(CC2)O)C(=O)OCC)Cl)F
Canonical_SMILES	CCOC(=O)C1=C[C@@H](O)CC[C@H]1S(=O)(=O)Cc1ccc(cc1Cl)F
InChI	1/C16H18ClFO5S/c1-2-23-16(20)13-8-12(19)5-6-15(13)24(21,22)9-10-3-4-11(18)7-14(10)17/h3-4,7-8,12,15,19H,2,5-6,9H2,1H3
InChI_3D	1S/C16H18ClFO5S/c1-2-23-16(20)13-8-12(19)5-6-15(13)24(21,22)9-10-3-4-11(18)7-14(10)17/h3-4,7-8,12,15,19H,2,5-6,9H2,1H3/t12-,15+/m0/s1
AuxInfo	1/0/N:14,16,1,2,10,11,3,7,15,4,5,12,8,6,13,9,24,22,20,17,18,19,21,23/E:(21,22)/CRV:24.6/rA:42cCCCCCCCCCCCCCCCCOOOOOFSClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s8;;s10;s7s10;s8s11;;s4;s14;d9;;;s12;s9s16;s5;s13s15d18d19;s6;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s20;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.0999,3.5901,0;-4.1154,3.7657,0;-3.7738,4.7055,0;-4.8002,1.8811,0;-3.8091,2.0488,0;-5.4455,2.6518,0;-3.47,2.995,0;-3.7338,7.351,0;-1.735,2.0001,0;-4.0753,6.4111,0;-2.7891,4.8797,0;-2.1051,3.3651,0;-3.0999,1.6301,0;-6.573,1.3134,0;-4.4169,5.4713,0;1.7328,-.0038,0;-2.6025,2.4976,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-5.4209,3.9735,0;-4.6315,1.4104,0;-5.2339,1.6324,0;-3.3166,1.9625,0;-3.8106,1.5488,0;-5.8778,2.903,0;-3.149,3.3784,0;-4.2037,7.5218,0;-3.2638,7.1802,0;-3.563,7.8209,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.6054,6.2403,0;-4.5453,6.5819,0;-7.0653,1.4012,0;
Duplicates	CHEMBL5194266
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194266.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194266.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194266.sdf