CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199062 (2542005)

Formula C₁₇H₁₅FN₂O₂S

MW 330.38

InChIKey OZZHTYQVWFTFKZ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

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 2.91

logP 4.0727

PSA 61.55

MR 90.3077

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.16148

PM7_Total_Energy_ev -3894.96106

PM7_Electronic_Energy_ev -27529.32065

PM7_Dipole_Debye 4.89191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 318.79

PM7_COSMO_Volue_cubic_ang 361.65

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 2.863171488690163

OPENEYE_Name (2~{R})-2-(4-fluorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3c([nH]2)CN(CC3)S(=O)(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)[nH]c1c2cccc1

InChI 1/C17H15FN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-15-14-3-1-2-4-16(14)19-17(15)11-20/h1-8,19H,9-11H2

InChI_3D 1S/C17H15FN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-15-14-3-1-2-4-16(14)19-17(15)11-20/h1-8,19H,9-11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,17,16,12,13,9,10,11,14,22,18,19,20,21,23/E:(5,6)(7,8)(21,22)/CRV:23.6/rA:38cCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s10;s14;s15;s11s14;s16s17;;;s12;s13s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;8.2368,.8489,0;7.8734,2.5454,0;7.2539,.6384,0;6.8905,2.3349,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;8.5416,1.8014,0;6.5757,1.3803,0;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;2.1552,2.0893,0;4.6201,.9615,0;5.8073,.1931,0;5.3885,2.1487,0;9.5194,2.0108,0;5.5979,1.1709,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;8.5725,.4783,0;8.0279,3.021,0;7.1015,.1622,0;6.5565,2.707,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;2.1548,2.5893,0;

Duplicates CHEMBL5199062

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199062.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199062.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199062.sdf

Formula	C₁₇H₁₅FN₂O₂S
MW	330.38
InChIKey	OZZHTYQVWFTFKZ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
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	2.91
logP	4.0727
PSA	61.55
MR	90.3077
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.16148
PM7_Total_Energy_ev	-3894.96106
PM7_Electronic_Energy_ev	-27529.32065
PM7_Dipole_Debye	4.89191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	318.79
PM7_COSMO_Volue_cubic_ang	361.65
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	2.863171488690163
OPENEYE_Name	(2~{R})-2-(4-fluorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CN(CC3)S(=O)(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)[nH]c1c2cccc1
InChI	1/C17H15FN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-15-14-3-1-2-4-16(14)19-17(15)11-20/h1-8,19H,9-11H2
InChI_3D	1S/C17H15FN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-15-14-3-1-2-4-16(14)19-17(15)11-20/h1-8,19H,9-11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,17,16,12,13,9,10,11,14,22,18,19,20,21,23/E:(5,6)(7,8)(21,22)/CRV:23.6/rA:38cCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s10;s14;s15;s11s14;s16s17;;;s12;s13s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;8.2368,.8489,0;7.8734,2.5454,0;7.2539,.6384,0;6.8905,2.3349,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;8.5416,1.8014,0;6.5757,1.3803,0;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;2.1552,2.0893,0;4.6201,.9615,0;5.8073,.1931,0;5.3885,2.1487,0;9.5194,2.0108,0;5.5979,1.1709,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;8.5725,.4783,0;8.0279,3.021,0;7.1015,.1622,0;6.5565,2.707,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;2.1548,2.5893,0;
Duplicates	CHEMBL5199062
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199062.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199062.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199062.sdf