CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08771_p0_t0 (8401)

Formula C₁₂H₁₃FN₂OS

MW 252.31

InChIKey OJJBBNIYQKFZDK-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.4002

PSA 66.76

MR 72.4287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.93608

PM7_Total_Energy_ev -2959.18206

PM7_Electronic_Energy_ev -17806.80804

PM7_Dipole_Debye 3.40209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 265.38

PM7_COSMO_Volue_cubic_ang 286.55

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.5320061495983937

OPENEYE_Name (5~{R})-2-(2-fluoroanilino)-5-isopropyl-thiazol-4-one

SMILES c1ccc(c(c1)NC2=NC(=O)C(S2)C(C)C)F

Canonical_SMILES CC([C@H]1SC(=NC1=O)Nc1ccccc1F)C

InChI 1/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1

AuxInfo 1/1/N:10,11,2,1,4,3,12,6,5,9,7,8,16,14,13,15,17/E:(1,2)/F:m/E:m/rA:30cCCCCCCCCCCCCNNOFSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;s9s10s11;s7d8;s5s8;d7;s6;s8s9;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s11;s12;s14;/rC:4.7046,.2316,0;4.5011,-.7475,0;3.9623,.9017,0;3.5456,-1.0597,0;3.0068,.5895,0;2.7936,-.3927,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3118,1.1549,0;-2.8195,-.165,0;-1.9057,.2411,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;1.8431,-.7033,0;.5007,1.5426,0;5.1799,.3869,0;4.8737,-1.0809,0;4.0662,1.3908,0;3.4439,-1.5492,0;-.5571,1.3846,0;-1.8549,1.358,0;-2.7687,.9518,0;-2.5149,1.6118,0;-3.0225,.2919,0;-2.6164,-.6219,0;-3.2764,-.3681,0;-1.7026,-.2158,0;2.3692,1.7486,0;

Duplicates DB08771_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08771_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08771_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08771_p0_t0.sdf

Formula	C₁₂H₁₃FN₂OS
MW	252.31
InChIKey	OJJBBNIYQKFZDK-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.4002
PSA	66.76
MR	72.4287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.93608
PM7_Total_Energy_ev	-2959.18206
PM7_Electronic_Energy_ev	-17806.80804
PM7_Dipole_Debye	3.40209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	265.38
PM7_COSMO_Volue_cubic_ang	286.55
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.5320061495983937
OPENEYE_Name	(5~{R})-2-(2-fluoroanilino)-5-isopropyl-thiazol-4-one
SMILES	c1ccc(c(c1)NC2=NC(=O)C(S2)C(C)C)F
Canonical_SMILES	CC([C@H]1SC(=NC1=O)Nc1ccccc1F)C
InChI	1/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1
AuxInfo	1/1/N:10,11,2,1,4,3,12,6,5,9,7,8,16,14,13,15,17/E:(1,2)/F:m/E:m/rA:30cCCCCCCCCCCCCNNOFSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;;s9s10s11;s7d8;s5s8;d7;s6;s8s9;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s11;s12;s14;/rC:4.7046,.2316,0;4.5011,-.7475,0;3.9623,.9017,0;3.5456,-1.0597,0;3.0068,.5895,0;2.7936,-.3927,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3118,1.1549,0;-2.8195,-.165,0;-1.9057,.2411,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;1.8431,-.7033,0;.5007,1.5426,0;5.1799,.3869,0;4.8737,-1.0809,0;4.0662,1.3908,0;3.4439,-1.5492,0;-.5571,1.3846,0;-1.8549,1.358,0;-2.7687,.9518,0;-2.5149,1.6118,0;-3.0225,.2919,0;-2.6164,-.6219,0;-3.2764,-.3681,0;-1.7026,-.2158,0;2.3692,1.7486,0;
Duplicates	DB08771_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08771_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08771_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08771_p0_t0.sdf