CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185603_s0_p7 (100217)

Formula C₁₈H₁₉FNO₂S

MW 332.41

InChIKey MPLQNQUWLWGOET-JIUZXPOBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.8234

PSA 69.98

MR 93.3067

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.5819

PM7_Total_Energy_ev -3878.42111

PM7_Electronic_Energy_ev -28986.98187

PM7_Dipole_Debye 1.58838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.01

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 332.86

PM7_COSMO_Volue_cubic_ang 389.55

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 12.01

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -8.071

PM7_Electronigativity_ev 8.071

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 8.268728230515359

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

SMILES c1ccc(c(c1)C(C(=O)C2CC2)[NH+]3Cc4cc(sc4CC3)O)F

Canonical_SMILES O=C([C@@H](c1ccccc1F)[N@H+]1CCc2c(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/p+1/fC18H19FNO2S/h20H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OOFSHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.881,-4.9985,0;-1.8645,-5.1798,0;-.5409,-4.0581,0;-2.5144,-4.4129,0;2.6938,-.3125,0;1.736,-.0012,0;-1.1907,-3.2912,0;-2.1808,-3.4648,0;1.736,1.0058,0;3.2858,.5023,0;-1.5357,-1.3054,0;.868,-.4978,0;.868,1.5138,0;-2.8448,.4162,0;-2.3468,1.2834,0;0,1.0058,0;-1.8429,.4174,0;-.5954,-1.6456,0;;-2.3005,-1.9497,0;4.2858,.5024,0;-2.8273,-2.7019,0;2.6938,1.3169,0;-.5578,-5.3799,0;-2.0325,-5.6507,0;-.0487,-3.9696,0;-3.0061,-4.5036,0;2.8483,-.788,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-3.315,.5863,0;-2.9309,-.0763,0;-1.9647,1.6059,0;-2.7307,1.6038,0;-.4922,.918,0;-.1729,1.475,0;-1.3735,.5897,0;-.1252,-1.8157,0;4.5358,.9354,0;-.4925,.0863,0;

Duplicates ChEBI185603_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p7.sdf

Formula	C₁₈H₁₉FNO₂S
MW	332.41
InChIKey	MPLQNQUWLWGOET-JIUZXPOBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.8234
PSA	69.98
MR	93.3067
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.5819
PM7_Total_Energy_ev	-3878.42111
PM7_Electronic_Energy_ev	-28986.98187
PM7_Dipole_Debye	1.58838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.01
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	332.86
PM7_COSMO_Volue_cubic_ang	389.55
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	12.01
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-8.071
PM7_Electronigativity_ev	8.071
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	8.268728230515359
OPENEYE_Name	(2~{R})-1-cyclopropyl-2-(2-fluorophenyl)-2-[(5~{S})-2-hydroxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]ethanone
SMILES	c1ccc(c(c1)C(C(=O)C2CC2)[NH+]3Cc4cc(sc4CC3)O)F
Canonical_SMILES	O=C([C@@H](c1ccccc1F)[N@H+]1CCc2c(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/p+1/fC18H19FNO2S/h20H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OOFSHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.881,-4.9985,0;-1.8645,-5.1798,0;-.5409,-4.0581,0;-2.5144,-4.4129,0;2.6938,-.3125,0;1.736,-.0012,0;-1.1907,-3.2912,0;-2.1808,-3.4648,0;1.736,1.0058,0;3.2858,.5023,0;-1.5357,-1.3054,0;.868,-.4978,0;.868,1.5138,0;-2.8448,.4162,0;-2.3468,1.2834,0;0,1.0058,0;-1.8429,.4174,0;-.5954,-1.6456,0;;-2.3005,-1.9497,0;4.2858,.5024,0;-2.8273,-2.7019,0;2.6938,1.3169,0;-.5578,-5.3799,0;-2.0325,-5.6507,0;-.0487,-3.9696,0;-3.0061,-4.5036,0;2.8483,-.788,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-3.315,.5863,0;-2.9309,-.0763,0;-1.9647,1.6059,0;-2.7307,1.6038,0;-.4922,.918,0;-.1729,1.475,0;-1.3735,.5897,0;-.1252,-1.8157,0;4.5358,.9354,0;-.4925,.0863,0;
Duplicates	ChEBI185603_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185603_s0_p7.sdf