CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06913_s0 (6241)

Formula C₁₂H₉F₆N₃OS

MW 357.28

InChIKey ZTUMRSFHUOBXAC-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.79038

PSA 117.71

MR 70.7581

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.53559

PM7_Total_Energy_ev -5420.74836

PM7_Electronic_Energy_ev -31905.65222

PM7_Dipole_Debye 4.83413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.768

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 320.96

PM7_COSMO_Volue_cubic_ang 362.83

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 9.768

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -5.7325

PM7_Electronigativity_ev 5.7325

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 4.071559441209268

OPENEYE_Name (2~{R},3~{R})-3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanyl-propanamide

SMILES C(#N)C(C(=O)N)C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)S

Canonical_SMILES S[C@H]([C@@H](C(=O)N)C#N)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/f/h20H2

InChI_3D 1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8-,10-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,9,8,10,11,12,17,18,19,20,21,22,13,14,15,16,23/E:(2,3)(5,6)(11,12)(13,14,15,16,17,18)/F:m/E:m/rA:32cCCCCCCCCCCCCNNNOFFFFFFSHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;s1s8;s9;s5;s6;t1;s8;s7s10;d8;s11;s11;s11;s12;s12;s12;s10;s2;s3;s4;s9;s10;s14;s14;s15;s23;/rC:1.2321,4.8764,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-.134,5.2425,0;.366,4.3764,0;.866,3.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.0981,5.3764,0;.366,6.1085,0;0,3.0104,0;-1.134,5.2425,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;1.7321,4.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.067,4.1264,0;1.116,3.0774,0;.866,6.1085,0;.116,6.5415,0;-.433,3.2604,0;2.1651,3.7604,0;

Duplicates DB06913_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06913_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06913_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06913_s0.sdf

Formula	C₁₂H₉F₆N₃OS
MW	357.28
InChIKey	ZTUMRSFHUOBXAC-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.79038
PSA	117.71
MR	70.7581
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.53559
PM7_Total_Energy_ev	-5420.74836
PM7_Electronic_Energy_ev	-31905.65222
PM7_Dipole_Debye	4.83413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.768
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	320.96
PM7_COSMO_Volue_cubic_ang	362.83
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	9.768
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-5.7325
PM7_Electronigativity_ev	5.7325
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	4.071559441209268
OPENEYE_Name	(2~{R},3~{R})-3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-sulfanyl-propanamide
SMILES	C(#N)C(C(=O)N)C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)S
Canonical_SMILES	S[C@H]([C@@H](C(=O)N)C#N)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/f/h20H2
InChI_3D	1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8-,10-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,9,8,10,11,12,17,18,19,20,21,22,13,14,15,16,23/E:(2,3)(5,6)(11,12)(13,14,15,16,17,18)/F:m/E:m/rA:32cCCCCCCCCCCCCNNNOFFFFFFSHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;s1s8;s9;s5;s6;t1;s8;s7s10;d8;s11;s11;s11;s12;s12;s12;s10;s2;s3;s4;s9;s10;s14;s14;s15;s23;/rC:1.2321,4.8764,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-.134,5.2425,0;.366,4.3764,0;.866,3.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.0981,5.3764,0;.366,6.1085,0;0,3.0104,0;-1.134,5.2425,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;1.7321,4.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.067,4.1264,0;1.116,3.0774,0;.866,6.1085,0;.116,6.5415,0;-.433,3.2604,0;2.1651,3.7604,0;
Duplicates	DB06913_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06913_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06913_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06913_s0.sdf