CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189538 (2531627)

Formula C₁₈H₁₇FN₂O₂S

MW 344.4

InChIKey YNVLKUJHZKYWJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.2138

PSA 61.55

MR 95.9507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.46716

PM7_Total_Energy_ev -4044.94787

PM7_Electronic_Energy_ev -29055.92749

PM7_Dipole_Debye 7.38775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 339.93

PM7_COSMO_Volue_cubic_ang 385.35

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.3584146666666665

OPENEYE_Name (2~{S})-2-[(4-fluorophenyl)methylsulfonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

SMILES c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)Cc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)CS(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2

InChI 1/C18H17FN2O2S/c19-14-7-5-13(6-8-14)12-24(22,23)21-10-9-18-16(11-21)15-3-1-2-4-17(15)20-18/h1-8,20H,9-12H2

InChI_3D 1S/C18H17FN2O2S/c19-14-7-5-13(6-8-14)12-24(22,23)21-10-9-18-16(11-21)15-3-1-2-4-17(15)20-18/h1-8,20H,9-12H2

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,16,17,15,18,11,13,9,10,12,14,23,19,20,21,22,24/E:(5,6)(7,8)(22,23)/CRV:24.6/rA:41cCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s9;s4d5;d6s9;s7d8;d10;s10;s14;s16;s11;s12s14;s15s17;;;s13;s18s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:.3065,-.9587,0;;1.2916,-1.175,0;7.5891,-3.0325,0;6.2891,-4.1814,0;.6786,.7423,0;8.2548,-3.7857,0;6.9547,-4.9346,0;1.9631,-.4291,0;2.9631,-.4326,0;6.6096,-3.2342,0;1.6566,.5296,0;7.941,-4.7406,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;5.9474,-2.4849,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;8.6032,-5.4899,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;7.7473,-2.5582,0;5.7989,-4.2802,0;.527,1.2188,0;8.7445,-3.6848,0;6.7945,-5.4082,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;5.5727,-2.816,0;6.322,-2.1538,0;2.4659,1.622,0;

Duplicates CHEMBL5189538

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189538.sdf

Formula	C₁₈H₁₇FN₂O₂S
MW	344.4
InChIKey	YNVLKUJHZKYWJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.2138
PSA	61.55
MR	95.9507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.46716
PM7_Total_Energy_ev	-4044.94787
PM7_Electronic_Energy_ev	-29055.92749
PM7_Dipole_Debye	7.38775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	339.93
PM7_COSMO_Volue_cubic_ang	385.35
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.3584146666666665
OPENEYE_Name	(2~{S})-2-[(4-fluorophenyl)methylsulfonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)Cc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)CS(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2
InChI	1/C18H17FN2O2S/c19-14-7-5-13(6-8-14)12-24(22,23)21-10-9-18-16(11-21)15-3-1-2-4-17(15)20-18/h1-8,20H,9-12H2
InChI_3D	1S/C18H17FN2O2S/c19-14-7-5-13(6-8-14)12-24(22,23)21-10-9-18-16(11-21)15-3-1-2-4-17(15)20-18/h1-8,20H,9-12H2
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,16,17,15,18,11,13,9,10,12,14,23,19,20,21,22,24/E:(5,6)(7,8)(22,23)/CRV:24.6/rA:41cCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s9;s4d5;d6s9;s7d8;d10;s10;s14;s16;s11;s12s14;s15s17;;;s13;s18s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:.3065,-.9587,0;;1.2916,-1.175,0;7.5891,-3.0325,0;6.2891,-4.1814,0;.6786,.7423,0;8.2548,-3.7857,0;6.9547,-4.9346,0;1.9631,-.4291,0;2.9631,-.4326,0;6.6096,-3.2342,0;1.6566,.5296,0;7.941,-4.7406,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;5.9474,-2.4849,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;8.6032,-5.4899,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;7.7473,-2.5582,0;5.7989,-4.2802,0;.527,1.2188,0;8.7445,-3.6848,0;6.7945,-5.4082,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;5.5727,-2.816,0;6.322,-2.1538,0;2.4659,1.622,0;
Duplicates	CHEMBL5189538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189538.sdf