CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111427 (12445)

Formula C₁₈H₁₈FNO₃S

MW 347.4

InChIKey RSYPHTZEXAJUHX-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 5.3575

PSA 77.77

MR 91.5634

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.05305

PM7_Total_Energy_ev -4167.61725

PM7_Electronic_Energy_ev -29930.00501

PM7_Dipole_Debye 4.10119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 346.9

PM7_COSMO_Volue_cubic_ang 391.21

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.841567320620951

OPENEYE_Name 4-[2-(3-fluoro-4-methoxy-phenyl)cyclopenten-1-yl]benzenesulfonamide

SMILES c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)F)OC

Canonical_SMILES COc1ccc(cc1F)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N

InChI 1/C18H18FNO3S/c1-23-18-10-7-13(11-17(18)19)16-4-2-3-15(16)12-5-8-14(9-6-12)24(20,21)22/h5-11H,2-4H2,1H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C18H18FNO3S/c1-23-18-10-7-13(11-17(18)19)16-4-2-3-15(16)12-5-8-14(9-6-12)24(20,21)22/h5-11H,2-4H2,1H3,(H2,20,21,22)

AuxInfo 1/1/N:18,17,15,16,2,3,1,5,6,4,7,8,9,12,13,14,11,10,23,19,20,21,22,24/E:(5,6)(8,9)(21,22)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8;s9d13;s13;s14;s15s16;;;;;s10s18;s11;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;.7449,-3.1468,0;-.4144,-1.856,0;-.8675,.4975,0;-.003,-3.8185,0;-1.1623,-2.5277,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9604,-3.5123,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-2.3886,3.3732,0;-2.4483,-4.8487,0;-1.0362,-4.9245,0;-2.3725,-3.4365,0;-2.3856,2.3732,0;0,3.0104,0;-1.7043,-4.1805,0;0,-.5,0;1.2204,-3.3013,0;-.5171,-1.3667,0;-1.3001,.2469,0;.1018,-4.3074,0;-1.6372,-2.3712,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-2.345,-5.3379,0;-2.9237,-4.6936,0;

Duplicates CHEMBL111427

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111427.sdf

Formula	C₁₈H₁₈FNO₃S
MW	347.4
InChIKey	RSYPHTZEXAJUHX-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	5.3575
PSA	77.77
MR	91.5634
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.05305
PM7_Total_Energy_ev	-4167.61725
PM7_Electronic_Energy_ev	-29930.00501
PM7_Dipole_Debye	4.10119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	346.9
PM7_COSMO_Volue_cubic_ang	391.21
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.841567320620951
OPENEYE_Name	4-[2-(3-fluoro-4-methoxy-phenyl)cyclopenten-1-yl]benzenesulfonamide
SMILES	c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)F)OC
Canonical_SMILES	COc1ccc(cc1F)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N
InChI	1/C18H18FNO3S/c1-23-18-10-7-13(11-17(18)19)16-4-2-3-15(16)12-5-8-14(9-6-12)24(20,21)22/h5-11H,2-4H2,1H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C18H18FNO3S/c1-23-18-10-7-13(11-17(18)19)16-4-2-3-15(16)12-5-8-14(9-6-12)24(20,21)22/h5-11H,2-4H2,1H3,(H2,20,21,22)
AuxInfo	1/1/N:18,17,15,16,2,3,1,5,6,4,7,8,9,12,13,14,11,10,23,19,20,21,22,24/E:(5,6)(8,9)(21,22)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOFSHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;s8;s9d13;s13;s14;s15s16;;;;;s10s18;s11;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;.7449,-3.1468,0;-.4144,-1.856,0;-.8675,.4975,0;-.003,-3.8185,0;-1.1623,-2.5277,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9604,-3.5123,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-2.3886,3.3732,0;-2.4483,-4.8487,0;-1.0362,-4.9245,0;-2.3725,-3.4365,0;-2.3856,2.3732,0;0,3.0104,0;-1.7043,-4.1805,0;0,-.5,0;1.2204,-3.3013,0;-.5171,-1.3667,0;-1.3001,.2469,0;.1018,-4.3074,0;-1.6372,-2.3712,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-2.345,-5.3379,0;-2.9237,-4.6936,0;
Duplicates	CHEMBL111427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111427.sdf