CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8982 (4029)

Formula C₁₈H₁₇FO₂S

MW 316.39

InChIKey GJGZQTGPOKPFES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.4047

PSA 42.52

MR 87.171

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.01572

PM7_Total_Energy_ev -3672.97421

PM7_Electronic_Energy_ev -25546.84115

PM7_Dipole_Debye 5.61998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 322.45

PM7_COSMO_Volue_cubic_ang 365.56

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.976880288347908

OPENEYE_Name 1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

SMILES c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)F

Canonical_SMILES Fc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3

InChI_3D 1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3

AuxInfo 1/0/N:18,17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,19,20,22/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:22.6/rA:39nCCCCCCCCCCCCCCCCCCOOFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;;s11;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;5.5763,-.7903,0;4.3163,-.148,0;4.934,-2.0502,0;0,3.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;

Duplicates ChEBI8982

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8982.sdf

Formula	C₁₈H₁₇FO₂S
MW	316.39
InChIKey	GJGZQTGPOKPFES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.4047
PSA	42.52
MR	87.171
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.01572
PM7_Total_Energy_ev	-3672.97421
PM7_Electronic_Energy_ev	-25546.84115
PM7_Dipole_Debye	5.61998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	322.45
PM7_COSMO_Volue_cubic_ang	365.56
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.976880288347908
OPENEYE_Name	1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)F
Canonical_SMILES	Fc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
InChI_3D	1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
AuxInfo	1/0/N:18,17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,19,20,22/E:(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:22.6/rA:39nCCCCCCCCCCCCCCCCCCOOFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;;s11;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;5.5763,-.7903,0;4.3163,-.148,0;4.934,-2.0502,0;0,3.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;
Duplicates	ChEBI8982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8982.sdf