CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185603_s0_p0 (100216)

Formula C₁₈H₁₈FNO₂S

MW 331.41

InChIKey MPLQNQUWLWGOET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.6092

PSA 68.78

MR 92.344

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.72126

PM7_Total_Energy_ev -3870.80655

PM7_Electronic_Energy_ev -28505.69627

PM7_Dipole_Debye 2.10039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 333.54

PM7_COSMO_Volue_cubic_ang 388.05

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 2.6195300049037638

OPENEYE_Name (2~{R})-1-cyclopropyl-2-(2-fluorophenyl)-2-[(5~{S})-2-hydroxy-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone

SMILES c1ccc(c(c1)C(C(=O)C2CC2)N3Cc4cc(sc4CC3)O)F

Canonical_SMILES O=C([C@@H](c1ccccc1F)N1CCc2c(C1)cc(s2)O)C1CC1

InChI 1/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,17,21H,5-8,10H2

InChI_3D 1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,17,21H,5-8,10H2/t17-/m1/s1

AuxInfo 1/0/N:1,2,3,4,14,15,13,16,5,12,17,6,7,8,9,10,18,11,22,19,21,20,23/E:(5,6)/rA:41cCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;;s6;s9;;s14;s13;s11s14s15;s7s11;s12s16s18;d11;s10;s8;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:-4.7637,-1.7517,0;-4.7681,-2.7517,0;-3.8983,-1.2505,0;-3.8983,-3.2556,0;2.6938,-.3125,0;1.736,-.0012,0;-3.0286,-1.7544,0;-3.0241,-2.7595,0;1.736,1.0058,0;3.2858,.5023,0;-2.0155,-.0119,0;.868,-.4978,0;.868,1.5138,0;-3.1916,.9729,0;-3.957,.3293,0;0,1.0058,0;-3.0155,-.0133,0;-1.5143,-.8772,0;;-1.5168,.8549,0;4.2858,.5024,0;-2.1589,-3.2608,0;2.6938,1.3169,0;-5.1963,-1.501,0;-5.2018,-3.0004,0;-3.8983,-.7505,0;-3.9005,-3.7556,0;2.8483,-.788,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-3.4423,1.4056,0;-2.7221,1.1448,0;-4.2068,-.1038,0;-4.3402,.6504,0;-.4922,.918,0;-.1729,1.475,0;-3.102,-.5058,0;-1.2637,-1.3098,0;4.5358,.9354,0;

Duplicates ChEBI185603_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p0.sdf

Formula	C₁₈H₁₈FNO₂S
MW	331.41
InChIKey	MPLQNQUWLWGOET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.6092
PSA	68.78
MR	92.344
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.72126
PM7_Total_Energy_ev	-3870.80655
PM7_Electronic_Energy_ev	-28505.69627
PM7_Dipole_Debye	2.10039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	333.54
PM7_COSMO_Volue_cubic_ang	388.05
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	2.6195300049037638
OPENEYE_Name	(2~{R})-1-cyclopropyl-2-(2-fluorophenyl)-2-[(5~{S})-2-hydroxy-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone
SMILES	c1ccc(c(c1)C(C(=O)C2CC2)N3Cc4cc(sc4CC3)O)F
Canonical_SMILES	O=C([C@@H](c1ccccc1F)N1CCc2c(C1)cc(s2)O)C1CC1
InChI	1/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,17,21H,5-8,10H2
InChI_3D	1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,17,21H,5-8,10H2/t17-/m1/s1
AuxInfo	1/0/N:1,2,3,4,14,15,13,16,5,12,17,6,7,8,9,10,18,11,22,19,21,20,23/E:(5,6)/rA:41cCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;;s6;s9;;s14;s13;s11s14s15;s7s11;s12s16s18;d11;s10;s8;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:-4.7637,-1.7517,0;-4.7681,-2.7517,0;-3.8983,-1.2505,0;-3.8983,-3.2556,0;2.6938,-.3125,0;1.736,-.0012,0;-3.0286,-1.7544,0;-3.0241,-2.7595,0;1.736,1.0058,0;3.2858,.5023,0;-2.0155,-.0119,0;.868,-.4978,0;.868,1.5138,0;-3.1916,.9729,0;-3.957,.3293,0;0,1.0058,0;-3.0155,-.0133,0;-1.5143,-.8772,0;;-1.5168,.8549,0;4.2858,.5024,0;-2.1589,-3.2608,0;2.6938,1.3169,0;-5.1963,-1.501,0;-5.2018,-3.0004,0;-3.8983,-.7505,0;-3.9005,-3.7556,0;2.8483,-.788,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-3.4423,1.4056,0;-2.7221,1.1448,0;-4.2068,-.1038,0;-4.3402,.6504,0;-.4922,.918,0;-.1729,1.475,0;-3.102,-.5058,0;-1.2637,-1.3098,0;4.5358,.9354,0;
Duplicates	ChEBI185603_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p0.sdf