CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199873 (2542867)

Formula C₁₇H₁₅FN₂O₂S

MW 330.38

InChIKey MNPLZUMVCVASAV-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 -46.91641

PM7_Total_Energy_ev -3895.03247

PM7_Electronic_Energy_ev -27662.90045

PM7_Dipole_Debye 5.93034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 318.45

PM7_COSMO_Volue_cubic_ang 361.58

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 2.8025504411573894

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

SMILES c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4ccc(cc4)F

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

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,16,17,15,12,13,9,10,11,14,22,18,19,20,21,23/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;s16;s11s14;s15s17;;;s12;s13s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;6.2993,-4.193,0;7.5993,-3.044,0;5.6336,-3.4398,0;6.9336,-2.2908,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;7.2787,-3.9913,0;5.9474,-2.4849,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;7.941,-4.7406,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;6.1411,-4.6673,0;8.0894,-2.9453,0;5.1439,-3.5407,0;7.0939,-1.8172,0;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;2.4659,1.622,0;

Duplicates CHEMBL5199873

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199873.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199873.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199873.sdf

Formula	C₁₇H₁₅FN₂O₂S
MW	330.38
InChIKey	MNPLZUMVCVASAV-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	-46.91641
PM7_Total_Energy_ev	-3895.03247
PM7_Electronic_Energy_ev	-27662.90045
PM7_Dipole_Debye	5.93034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	318.45
PM7_COSMO_Volue_cubic_ang	361.58
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	2.8025504411573894
OPENEYE_Name	(2~{S})-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2
InChI	1/C17H15FN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2
InChI_3D	1S/C17H15FN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,16,17,15,12,13,9,10,11,14,22,18,19,20,21,23/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;s16;s11s14;s15s17;;;s12;s13s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;6.2993,-4.193,0;7.5993,-3.044,0;5.6336,-3.4398,0;6.9336,-2.2908,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;7.2787,-3.9913,0;5.9474,-2.4849,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;7.941,-4.7406,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;6.1411,-4.6673,0;8.0894,-2.9453,0;5.1439,-3.5407,0;7.0939,-1.8172,0;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;2.4659,1.622,0;
Duplicates	CHEMBL5199873
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199873.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199873.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199873.sdf