CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188599_s0 (102907)

Formula C₇H₉FS

MW 144.21

InChIKey UMFCRLVZNJZLOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.6486

PSA 28.24

MR 38.95

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.4671

PM7_Total_Energy_ev -1623.59992

PM7_Electronic_Energy_ev -7167.33951

PM7_Dipole_Debye 1.7858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 175.61

PM7_COSMO_Volue_cubic_ang 176.76

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 2.4796568054256314

OPENEYE_Name 3-[(2~{S})-2-fluoropropyl]thiophene

SMILES c1cscc1CC(C)F

Canonical_SMILES C[C@@H](Cc1cscc1)F

InChI 1/C7H9FS/c1-6(8)4-7-2-3-9-5-7/h2-3,5-6H,4H2,1H3

InChI_3D 1S/C7H9FS/c1-6(8)4-7-2-3-9-5-7/h2-3,5-6H,4H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:5,1,2,6,3,7,4,8,9/rA:18cCCCCCCCFSHHHHHHHHH/rB:d1;;s1d3;;s4;s5s6;s7;s2s3;s1;s2;s3;s5;s5;s5;s6;s6;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.1751,-1.6195,0;1.3654,-2.2063,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.58,-1.326,0;

Duplicates ChEBI188599_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188599_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188599_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188599_s0.sdf

Formula	C₇H₉FS
MW	144.21
InChIKey	UMFCRLVZNJZLOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.6486
PSA	28.24
MR	38.95
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.4671
PM7_Total_Energy_ev	-1623.59992
PM7_Electronic_Energy_ev	-7167.33951
PM7_Dipole_Debye	1.7858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	175.61
PM7_COSMO_Volue_cubic_ang	176.76
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	2.4796568054256314
OPENEYE_Name	3-[(2~{S})-2-fluoropropyl]thiophene
SMILES	c1cscc1CC(C)F
Canonical_SMILES	C[C@@H](Cc1cscc1)F
InChI	1/C7H9FS/c1-6(8)4-7-2-3-9-5-7/h2-3,5-6H,4H2,1H3
InChI_3D	1S/C7H9FS/c1-6(8)4-7-2-3-9-5-7/h2-3,5-6H,4H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:5,1,2,6,3,7,4,8,9/rA:18cCCCCCCCFSHHHHHHHHH/rB:d1;;s1d3;;s4;s5s6;s7;s2s3;s1;s2;s3;s5;s5;s5;s6;s6;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.1751,-1.6195,0;1.3654,-2.2063,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.58,-1.326,0;
Duplicates	ChEBI188599_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188599_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188599_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188599_s0.sdf