CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195435 (2538159)

Formula C₂₂H₂₂FN₃O₄S

MW 443.49

InChIKey BUYUADRGHDXFMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.483

PSA 91.09

MR 120.705

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.79184

PM7_Total_Energy_ev -5380.47273

PM7_Electronic_Energy_ev -44089.97594

PM7_Dipole_Debye 8.80973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 416.11

PM7_COSMO_Volue_cubic_ang 487.07

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 2.912238750476675

OPENEYE_Name [(2~{S})-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl]-morpholino-methanone

SMILES c1cc2c(cc1C(=O)N3CCOCC3)c4c([nH]2)CCN(C4)S(=O)(=O)c5ccc(cc5)F

Canonical_SMILES O=C(c1ccc2c(c1)c1CN(CCc1[nH]2)S(=O)(=O)c1ccc(cc1)F)N1CCOCC1

InChI 1/C22H22FN3O4S/c23-16-2-4-17(5-3-16)31(28,29)26-8-7-21-19(14-26)18-13-15(1-6-20(18)24-21)22(27)25-9-11-30-12-10-25/h1-6,13,24H,7-12,14H2

InChI_3D 1S/C22H22FN3O4S/c23-16-2-4-17(5-3-16)31(28,29)26-8-7-21-19(14-26)18-13-15(1-6-20(18)24-21)22(27)25-9-11-30-12-10-25/h1-6,13,24H,7-12,14H2

AuxInfo 1/0/N:1,3,4,5,6,2,17,18,19,20,21,22,7,16,9,12,13,8,10,11,14,15,30,23,24,25,26,27,28,29,31/E:(2,3)(4,5)(9,10)(11,12)(28,29)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s8;s2d8;s3d4;s5d6;d10;s9;s10;s14;s17;;;s19;s20;s11s14;s15s19s20;s16s18;d15;;;s21s22;s12;s13s25d27d28;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;.6786,.7423,0;6.2993,-4.193,0;7.5993,-3.044,0;5.6336,-3.4398,0;6.9336,-2.2908,0;1.2916,-1.175,0;1.9631,-.4291,0;.3065,-.9587,0;2.9631,-.4326,0;1.6566,.5296,0;7.2787,-3.9913,0;5.9474,-2.4849,0;3.2835,.528,0;-.8719,-2.2525,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;.4093,-3.416,0;-1.2438,-3.9427,0;.7144,-4.3737,0;-.9387,-4.9004,0;2.4666,1.122,0;-.5683,-3.2053,0;4.6229,-.9863,0;-1.8488,-2.039,0;4.5358,-2.3978,0;6.0344,-1.0734,0;.042,-5.1208,0;7.941,-4.7406,0;5.2851,-1.7356,0;-.4884,.107,0;.527,1.2188,0;6.1411,-4.6673,0;8.0894,-2.9453,0;5.1439,-3.5407,0;7.0939,-1.8172,0;1.4445,-1.651,0;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;.4286,-2.9163,0;.9047,-3.3487,0;-1.6869,-4.1745,0;-1.5487,-3.5463,0;1.1568,-4.1406,0;1.0216,-4.7683,0;-.961,-5.3999,0;-1.4343,-4.9662,0;2.4659,1.622,0;

Duplicates CHEMBL5195435

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195435.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195435.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195435.sdf

Formula	C₂₂H₂₂FN₃O₄S
MW	443.49
InChIKey	BUYUADRGHDXFMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.483
PSA	91.09
MR	120.705
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.79184
PM7_Total_Energy_ev	-5380.47273
PM7_Electronic_Energy_ev	-44089.97594
PM7_Dipole_Debye	8.80973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	416.11
PM7_COSMO_Volue_cubic_ang	487.07
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	2.912238750476675
OPENEYE_Name	[(2~{S})-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl]-morpholino-methanone
SMILES	c1cc2c(cc1C(=O)N3CCOCC3)c4c([nH]2)CCN(C4)S(=O)(=O)c5ccc(cc5)F
Canonical_SMILES	O=C(c1ccc2c(c1)c1CN(CCc1[nH]2)S(=O)(=O)c1ccc(cc1)F)N1CCOCC1
InChI	1/C22H22FN3O4S/c23-16-2-4-17(5-3-16)31(28,29)26-8-7-21-19(14-26)18-13-15(1-6-20(18)24-21)22(27)25-9-11-30-12-10-25/h1-6,13,24H,7-12,14H2
InChI_3D	1S/C22H22FN3O4S/c23-16-2-4-17(5-3-16)31(28,29)26-8-7-21-19(14-26)18-13-15(1-6-20(18)24-21)22(27)25-9-11-30-12-10-25/h1-6,13,24H,7-12,14H2
AuxInfo	1/0/N:1,3,4,5,6,2,17,18,19,20,21,22,7,16,9,12,13,8,10,11,14,15,30,23,24,25,26,27,28,29,31/E:(2,3)(4,5)(9,10)(11,12)(28,29)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s8;s2d8;s3d4;s5d6;d10;s9;s10;s14;s17;;;s19;s20;s11s14;s15s19s20;s16s18;d15;;;s21s22;s12;s13s25d27d28;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:;.6786,.7423,0;6.2993,-4.193,0;7.5993,-3.044,0;5.6336,-3.4398,0;6.9336,-2.2908,0;1.2916,-1.175,0;1.9631,-.4291,0;.3065,-.9587,0;2.9631,-.4326,0;1.6566,.5296,0;7.2787,-3.9913,0;5.9474,-2.4849,0;3.2835,.528,0;-.8719,-2.2525,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;.4093,-3.416,0;-1.2438,-3.9427,0;.7144,-4.3737,0;-.9387,-4.9004,0;2.4666,1.122,0;-.5683,-3.2053,0;4.6229,-.9863,0;-1.8488,-2.039,0;4.5358,-2.3978,0;6.0344,-1.0734,0;.042,-5.1208,0;7.941,-4.7406,0;5.2851,-1.7356,0;-.4884,.107,0;.527,1.2188,0;6.1411,-4.6673,0;8.0894,-2.9453,0;5.1439,-3.5407,0;7.0939,-1.8172,0;1.4445,-1.651,0;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;.4286,-2.9163,0;.9047,-3.3487,0;-1.6869,-4.1745,0;-1.5487,-3.5463,0;1.1568,-4.1406,0;1.0216,-4.7683,0;-.961,-5.3999,0;-1.4343,-4.9662,0;2.4659,1.622,0;
Duplicates	CHEMBL5195435
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195435.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195435.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195435.sdf