CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196181 (2538934)

Formula C₁₄H₁₃F₃O₃S

MW 318.31

InChIKey QAPRSSWAEJUSBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.4504

PSA 59.59

MR 72.9965

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.50677

PM7_Total_Energy_ev -4353.80732

PM7_Electronic_Energy_ev -27310.45916

PM7_Dipole_Debye 2.642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.395

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 295.71

PM7_COSMO_Volue_cubic_ang 345.17

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 10.395

PM7_Energy_Gap_ev 8.925

PM7_Global_Hardness_ev 4.4625

PM7_Global_Softness_ev 0.22408963585434175

PM7_Chemical_Potential_ev -5.9325

PM7_Electronigativity_ev 5.9325

PM7_Back_Donation_Energy_ev -1.115625

PM7_Electrophilicity_ev 3.9433676470588237

OPENEYE_Name 1-[4-[(~{E})-1-cyclopropylsulfonyl-3,3,3-trifluoro-prop-1-enyl]phenyl]ethanone

SMILES c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)C2CC2)C(=O)C

Canonical_SMILES CC(=O)c1ccc(cc1)/C(=CC(F)(F)F)/S(=O)(=O)C1CC1

InChI 1/C14H13F3O3S/c1-9(18)10-2-4-11(5-3-10)13(8-14(15,16)17)21(19,20)12-6-7-12/h2-5,8,12H,6-7H2,1H3

InChI_3D 1S/C14H13F3O3S/c1-9(18)10-2-4-11(5-3-10)13(8-14(15,16)17)21(19,20)12-6-7-12/h2-5,8,12H,6-7H2,1H3/b13-8+

AuxInfo 1/0/N:13,3,4,1,2,10,11,7,9,6,5,12,8,14,18,19,20,15,16,17,21/E:(2,3)(4,5)(6,7)(15,16,17)(19,20)/CRV:21.6/rA:34nCCCCCCCCCCCCCCOOOFFFSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5w7;s6;;s10;s10s11;s9;s7;d9;;;s14;s14;s14;s8s12d16d17;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;0,-1.75,0;0,3.0104,0;3.0261,-2.358,0;3.3685,-3.2975,0;2.3816,-3.125,0;-.866,3.5104,0;-.866,-3.25,0;.866,3.5104,0;.366,-3.116,0;1.366,-1.384,0;.134,-3.25,0;-1.866,-3.25,0;-.866,-4.25,0;.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-2,0;3.4591,-2.108,0;2.7049,-1.9748,0;3.369,-3.7975,0;3.8608,-3.2104,0;2.2109,-3.595,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates CHEMBL5196181

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196181.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196181.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196181.sdf

Formula	C₁₄H₁₃F₃O₃S
MW	318.31
InChIKey	QAPRSSWAEJUSBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.4504
PSA	59.59
MR	72.9965
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.50677
PM7_Total_Energy_ev	-4353.80732
PM7_Electronic_Energy_ev	-27310.45916
PM7_Dipole_Debye	2.642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.395
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	295.71
PM7_COSMO_Volue_cubic_ang	345.17
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	10.395
PM7_Energy_Gap_ev	8.925
PM7_Global_Hardness_ev	4.4625
PM7_Global_Softness_ev	0.22408963585434175
PM7_Chemical_Potential_ev	-5.9325
PM7_Electronigativity_ev	5.9325
PM7_Back_Donation_Energy_ev	-1.115625
PM7_Electrophilicity_ev	3.9433676470588237
OPENEYE_Name	1-[4-[(~{E})-1-cyclopropylsulfonyl-3,3,3-trifluoro-prop-1-enyl]phenyl]ethanone
SMILES	c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)C2CC2)C(=O)C
Canonical_SMILES	CC(=O)c1ccc(cc1)/C(=CC(F)(F)F)/S(=O)(=O)C1CC1
InChI	1/C14H13F3O3S/c1-9(18)10-2-4-11(5-3-10)13(8-14(15,16)17)21(19,20)12-6-7-12/h2-5,8,12H,6-7H2,1H3
InChI_3D	1S/C14H13F3O3S/c1-9(18)10-2-4-11(5-3-10)13(8-14(15,16)17)21(19,20)12-6-7-12/h2-5,8,12H,6-7H2,1H3/b13-8+
AuxInfo	1/0/N:13,3,4,1,2,10,11,7,9,6,5,12,8,14,18,19,20,15,16,17,21/E:(2,3)(4,5)(6,7)(15,16,17)(19,20)/CRV:21.6/rA:34nCCCCCCCCCCCCCCOOOFFFSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5w7;s6;;s10;s10s11;s9;s7;d9;;;s14;s14;s14;s8s12d16d17;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;0,-1.75,0;0,3.0104,0;3.0261,-2.358,0;3.3685,-3.2975,0;2.3816,-3.125,0;-.866,3.5104,0;-.866,-3.25,0;.866,3.5104,0;.366,-3.116,0;1.366,-1.384,0;.134,-3.25,0;-1.866,-3.25,0;-.866,-4.25,0;.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-2,0;3.4591,-2.108,0;2.7049,-1.9748,0;3.369,-3.7975,0;3.8608,-3.2104,0;2.2109,-3.595,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	CHEMBL5196181
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196181.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196181.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196181.sdf