CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111786 (12877)

Formula C₁₇H₁₅ClFNO₂S

MW 351.82

InChIKey IRKVLCOCTJNMRX-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 6.0023

PSA 68.54

MR 90.0814

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.84045

PM7_Total_Energy_ev -3976.29083

PM7_Electronic_Energy_ev -27807.81804

PM7_Dipole_Debye 4.71002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 330.79

PM7_COSMO_Volue_cubic_ang 382.3

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 3.144917535545024

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

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

Canonical_SMILES Fc1ccc(cc1Cl)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N

InChI 1/C17H15ClFNO2S/c18-16-10-12(6-9-17(16)19)15-3-1-2-14(15)11-4-7-13(8-5-11)23(20,21)22/h4-10H,1-3H2,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C17H15ClFNO2S/c18-16-10-12(6-9-17(16)19)15-3-1-2-14(15)11-4-7-13(8-5-11)23(20,21)22/h4-10H,1-3H2,(H2,20,21,22)

AuxInfo 1/1/N:17,15,16,2,3,1,5,6,4,7,8,9,11,13,14,12,10,23,21,18,19,20,22/E:(4,5)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCCNOOFSClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s5d6;s7d10;s8;s9d13;s13;s14;s15s16;;;;s10;s11s18d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;/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;-.9604,-3.5123,0;0,2.0104,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-2.4483,-4.8487,0;-1.0362,-4.9245,0;-2.3725,-3.4365,0;-1.735,2.0001,0;-1.7043,-4.1805,0;0,3.0104,0;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;-2.345,-5.3379,0;-2.9237,-4.6936,0;

Duplicates CHEMBL111786

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111786.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111786.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111786.sdf

Formula	C₁₇H₁₅ClFNO₂S
MW	351.82
InChIKey	IRKVLCOCTJNMRX-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	6.0023
PSA	68.54
MR	90.0814
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.84045
PM7_Total_Energy_ev	-3976.29083
PM7_Electronic_Energy_ev	-27807.81804
PM7_Dipole_Debye	4.71002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	330.79
PM7_COSMO_Volue_cubic_ang	382.3
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	3.144917535545024
OPENEYE_Name	4-[2-(3-chloro-4-fluoro-phenyl)cyclopenten-1-yl]benzenesulfonamide
SMILES	c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)Cl)F
Canonical_SMILES	Fc1ccc(cc1Cl)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N
InChI	1/C17H15ClFNO2S/c18-16-10-12(6-9-17(16)19)15-3-1-2-14(15)11-4-7-13(8-5-11)23(20,21)22/h4-10H,1-3H2,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C17H15ClFNO2S/c18-16-10-12(6-9-17(16)19)15-3-1-2-14(15)11-4-7-13(8-5-11)23(20,21)22/h4-10H,1-3H2,(H2,20,21,22)
AuxInfo	1/1/N:17,15,16,2,3,1,5,6,4,7,8,9,11,13,14,12,10,23,21,18,19,20,22/E:(4,5)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCCCNOOFSClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s5d6;s7d10;s8;s9d13;s13;s14;s15s16;;;;s10;s11s18d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;/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;-.9604,-3.5123,0;0,2.0104,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-2.4483,-4.8487,0;-1.0362,-4.9245,0;-2.3725,-3.4365,0;-1.735,2.0001,0;-1.7043,-4.1805,0;0,3.0104,0;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;-2.345,-5.3379,0;-2.9237,-4.6936,0;
Duplicates	CHEMBL111786
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111786.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111786.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111786.sdf