CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12399 (10157)

Formula C₁₈H₁₆FNO₄S

MW 361.39

InChIKey IJWPAFMIFNSIGD-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.5004

PSA 94.84

MR 91.2014

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.76083

PM7_Total_Energy_ev -4435.91753

PM7_Electronic_Energy_ev -32142.75761

PM7_Dipole_Debye 1.51744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 349.45

PM7_COSMO_Volue_cubic_ang 400.76

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.4055

PM7_Electronigativity_ev 5.4055

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.593583845775427

OPENEYE_Name 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-2-furyl]benzenesulfonamide

SMILES c1cc(cc(c1)F)C2=C(OC(C2=O)(C)C)c3ccc(cc3)S(=O)(=O)N

Canonical_SMILES Fc1cccc(c1)C1=C(OC(C1=O)(C)C)c1ccc(cc1)S(=O)(=O)N

InChI 1/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)/f/h20H2

InChI_3D 1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)

AuxInfo 1/1/N:17,18,1,2,5,3,4,6,7,8,9,10,11,12,13,14,15,16,24,19,20,21,22,23,25/E:(1,2)(6,7)(8,9)(22,23)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s10;s9d13;s13;s15;s16;s16;;d15;;;s14s16;s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-2.712,.8203,0;-2.1766,2.4706,0;-1.7697,-2.4288,0;-3.6681,1.1305,0;-3.1327,2.7808,0;-1.5886,-.7033,0;-1.9711,1.4919,0;-.5888,-.8082,0;-2.184,-1.5131,0;-3.8833,2.1124,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;2.2261,.5435,0;-5.7857,2.7296,0;1.5883,-.8097,0;-5.1431,1.4698,0;-4.5259,3.3722,0;.5008,1.5426,0;-3.1786,-1.4087,0;-4.8345,2.421,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.6072,.3314,0;-1.8046,2.8048,0;-2.0623,-2.8342,0;-4.0386,.7947,0;-3.2354,3.2702,0;-1.7906,-.246,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;-6.1571,2.3949,0;-5.8899,3.2186,0;

Duplicates DB12399

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12399.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12399.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12399.sdf

Formula	C₁₈H₁₆FNO₄S
MW	361.39
InChIKey	IJWPAFMIFNSIGD-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.5004
PSA	94.84
MR	91.2014
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.76083
PM7_Total_Energy_ev	-4435.91753
PM7_Electronic_Energy_ev	-32142.75761
PM7_Dipole_Debye	1.51744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	349.45
PM7_COSMO_Volue_cubic_ang	400.76
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.4055
PM7_Electronigativity_ev	5.4055
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.593583845775427
OPENEYE_Name	4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxo-2-furyl]benzenesulfonamide
SMILES	c1cc(cc(c1)F)C2=C(OC(C2=O)(C)C)c3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	Fc1cccc(c1)C1=C(OC(C1=O)(C)C)c1ccc(cc1)S(=O)(=O)N
InChI	1/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
AuxInfo	1/1/N:17,18,1,2,5,3,4,6,7,8,9,10,11,12,13,14,15,16,24,19,20,21,22,23,25/E:(1,2)(6,7)(8,9)(22,23)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s10;s9d13;s13;s15;s16;s16;;d15;;;s14s16;s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-2.712,.8203,0;-2.1766,2.4706,0;-1.7697,-2.4288,0;-3.6681,1.1305,0;-3.1327,2.7808,0;-1.5886,-.7033,0;-1.9711,1.4919,0;-.5888,-.8082,0;-2.184,-1.5131,0;-3.8833,2.1124,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;2.2261,.5435,0;-5.7857,2.7296,0;1.5883,-.8097,0;-5.1431,1.4698,0;-4.5259,3.3722,0;.5008,1.5426,0;-3.1786,-1.4087,0;-4.8345,2.421,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.6072,.3314,0;-1.8046,2.8048,0;-2.0623,-2.8342,0;-4.0386,.7947,0;-3.2354,3.2702,0;-1.7906,-.246,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;-6.1571,2.3949,0;-5.8899,3.2186,0;
Duplicates	DB12399
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12399.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12399.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12399.sdf