CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07014 (6357)

Formula C₁₇H₁₃FN₂O₄S

MW 360.36

InChIKey TUTZKAQTSPMEBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.9053

PSA 91.91

MR 88.455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.90472

PM7_Total_Energy_ev -4456.43299

PM7_Electronic_Energy_ev -29326.39461

PM7_Dipole_Debye 6.51578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 357.8

PM7_COSMO_Volue_cubic_ang 385.66

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 3.2093772960822093

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-1,3,4-oxadiazole

SMILES c1cc2c(cc1c3nnc(o3)SCc4ccc(c(c4)F)OC)OCO2

Canonical_SMILES COc1ccc(cc1F)CSc1nnc(o1)c1ccc2c(c1)OCO2

InChI 1/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

InChI_3D 1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

AuxInfo 1/0/N:16,2,1,4,3,6,5,17,15,8,7,12,11,9,10,13,14,24,18,19,23,21,22,20,25/rA:38nCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;s7;;;;s8;d13;d14s18;s13s14;s9s15;s10s15;s11s16;s12;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s16;s17;s17;/rC:1.1634,1.2909,0;-3.8498,-2.0086,0;2.1189,1.6046,0;-4.5898,-2.6813,0;1.6951,-.3619,0;-5.0133,-.7214,0;.9515,.3077,0;-4.0567,-1.0302,0;2.8604,.9252,0;2.6483,-.0593,0;-5.5464,-2.3725,0;-5.763,-1.391,0;;-1.6198,0,0;4.2693,.1065,0;-6.0737,-4.0223,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;3.8622,1.0275,0;3.519,-.5654,0;-6.2863,-3.0452,0;-6.7146,-1.0837,0;-2.571,.3086,0;.7918,1.6254,0;-3.374,-2.1623,0;2.2242,2.0934,0;-4.4842,-3.1701,0;1.5895,-.8506,0;-5.1167,-.2322,0;4.703,.3553,0;4.5621,-.2989,0;-5.5851,-3.916,0;-6.5622,-4.1286,0;-5.9674,-4.5109,0;-3.6486,.0106,0;-2.9791,-.7322,0;

Duplicates DB07014

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07014.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07014.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07014.sdf

Formula	C₁₇H₁₃FN₂O₄S
MW	360.36
InChIKey	TUTZKAQTSPMEBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.9053
PSA	91.91
MR	88.455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.90472
PM7_Total_Energy_ev	-4456.43299
PM7_Electronic_Energy_ev	-29326.39461
PM7_Dipole_Debye	6.51578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	357.8
PM7_COSMO_Volue_cubic_ang	385.66
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	3.2093772960822093
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILES	c1cc2c(cc1c3nnc(o3)SCc4ccc(c(c4)F)OC)OCO2
Canonical_SMILES	COc1ccc(cc1F)CSc1nnc(o1)c1ccc2c(c1)OCO2
InChI	1/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
InChI_3D	1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
AuxInfo	1/0/N:16,2,1,4,3,6,5,17,15,8,7,12,11,9,10,13,14,24,18,19,23,21,22,20,25/rA:38nCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;s7;;;;s8;d13;d14s18;s13s14;s9s15;s10s15;s11s16;s12;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s16;s17;s17;/rC:1.1634,1.2909,0;-3.8498,-2.0086,0;2.1189,1.6046,0;-4.5898,-2.6813,0;1.6951,-.3619,0;-5.0133,-.7214,0;.9515,.3077,0;-4.0567,-1.0302,0;2.8604,.9252,0;2.6483,-.0593,0;-5.5464,-2.3725,0;-5.763,-1.391,0;;-1.6198,0,0;4.2693,.1065,0;-6.0737,-4.0223,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;3.8622,1.0275,0;3.519,-.5654,0;-6.2863,-3.0452,0;-6.7146,-1.0837,0;-2.571,.3086,0;.7918,1.6254,0;-3.374,-2.1623,0;2.2242,2.0934,0;-4.4842,-3.1701,0;1.5895,-.8506,0;-5.1167,-.2322,0;4.703,.3553,0;4.5621,-.2989,0;-5.5851,-3.916,0;-6.5622,-4.1286,0;-5.9674,-4.5109,0;-3.6486,.0106,0;-2.9791,-.7322,0;
Duplicates	DB07014
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07014.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07014.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07014.sdf