CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13516_s0_t1 (11279)

Formula C₁₁H₁₆Cl₃N₂O₂S

MW 346.68

InChIKey ISCHMAWSESEPQZ-LCMUNATHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 4.3898

PSA 83.32

MR 84.1627

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.22955

PM7_Total_Energy_ev -3510.20319

PM7_Electronic_Energy_ev -24114.63675

PM7_Dipole_Debye 4.10267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.634

PM7_LUMO_Energy_ev 2.116

PM7_COSMO_Area_square_ang 319.78

PM7_COSMO_Volue_cubic_ang 381.66

PM7_Electron_Affinity_ev -2.116

PM7_Ionization_Energy_ev 3.634

PM7_Energy_Gap_ev 5.75

PM7_Global_Hardness_ev 2.875

PM7_Global_Softness_ev 0.34782608695652173

PM7_Chemical_Potential_ev -0.759

PM7_Electronigativity_ev 0.759

PM7_Back_Donation_Energy_ev -0.71875

PM7_Electrophilicity_ev 0.100188

OPENEYE_Name 5-[(1~{R})-1-ethylpentyl]-2-oxo-3-(trichloromethylsulfanyl)-1~{H}-imidazol-4-olate

SMILES c1(c([nH]c(=O)n1SC(Cl)(Cl)Cl)C(CC)CCCC)[O-]

Canonical_SMILES CCCC[C@H](c1[nH]c(=O)n(c1O)SC(Cl)(Cl)Cl)CC

InChI 1/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7,17H,3-6H2,1-2H3,(H,15,18)/p-1/fC11H16Cl3N2O2S/h17h,15H/q-1

InChI_3D 1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7,17H,3-6H2,1-2H3,(H,15,18)/t7-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,3,1,2,11,17,18,19,12,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:35cCCCCCCCCCCCNNO-OSClClClHHHHHHHHHHHHHHHH/rB:;d1;;;s4;s5;s6;s8;s3s7s9;;s2s3;s1s2;s1;d2;s11s13;s11;s11;s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.2057,-2.3127,0;-1.3538,3.3944,0;-2.897,-1.3615,0;-1.6624,2.4432,0;-2.5884,-.4103,0;-2.2797,.5409,0;-1.9711,1.492,0;1.1805,-1.7228,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;1.5883,-.8097,0;2.0936,-2.1305,0;.2674,-1.315,0;.7727,-2.6358,0;-3.6812,-2.1583,0;-2.7301,-2.467,0;-3.36,-2.7883,0;-.8782,3.2401,0;-1.8293,3.5487,0;-1.1994,3.87,0;-2.4214,-1.5158,0;-3.3726,-1.2072,0;-2.138,2.5975,0;-1.1868,2.2889,0;-2.1128,-.5646,0;-3.0639,-.256,0;-1.8041,.3865,0;-2.7553,.6952,0;-2.4466,1.6464,0;.4999,2.0426,0;

Duplicates DB13516_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t1.sdf

Formula	C₁₁H₁₆Cl₃N₂O₂S
MW	346.68
InChIKey	ISCHMAWSESEPQZ-LCMUNATHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	4.3898
PSA	83.32
MR	84.1627
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.22955
PM7_Total_Energy_ev	-3510.20319
PM7_Electronic_Energy_ev	-24114.63675
PM7_Dipole_Debye	4.10267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.634
PM7_LUMO_Energy_ev	2.116
PM7_COSMO_Area_square_ang	319.78
PM7_COSMO_Volue_cubic_ang	381.66
PM7_Electron_Affinity_ev	-2.116
PM7_Ionization_Energy_ev	3.634
PM7_Energy_Gap_ev	5.75
PM7_Global_Hardness_ev	2.875
PM7_Global_Softness_ev	0.34782608695652173
PM7_Chemical_Potential_ev	-0.759
PM7_Electronigativity_ev	0.759
PM7_Back_Donation_Energy_ev	-0.71875
PM7_Electrophilicity_ev	0.100188
OPENEYE_Name	5-[(1~{R})-1-ethylpentyl]-2-oxo-3-(trichloromethylsulfanyl)-1~{H}-imidazol-4-olate
SMILES	c1(c([nH]c(=O)n1SC(Cl)(Cl)Cl)C(CC)CCCC)[O-]
Canonical_SMILES	CCCC[C@H](c1[nH]c(=O)n(c1O)SC(Cl)(Cl)Cl)CC
InChI	1/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7,17H,3-6H2,1-2H3,(H,15,18)/p-1/fC11H16Cl3N2O2S/h17h,15H/q-1
InChI_3D	1S/C11H17Cl3N2O2S/c1-3-5-6-7(4-2)8-9(17)16(10(18)15-8)19-11(12,13)14/h7,17H,3-6H2,1-2H3,(H,15,18)/t7-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,3,1,2,11,17,18,19,12,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:35cCCCCCCCCCCCNNO-OSClClClHHHHHHHHHHHHHHHH/rB:;d1;;;s4;s5;s6;s8;s3s7s9;;s2s3;s1s2;s1;d2;s11s13;s11;s11;s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.2057,-2.3127,0;-1.3538,3.3944,0;-2.897,-1.3615,0;-1.6624,2.4432,0;-2.5884,-.4103,0;-2.2797,.5409,0;-1.9711,1.492,0;1.1805,-1.7228,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;1.5883,-.8097,0;2.0936,-2.1305,0;.2674,-1.315,0;.7727,-2.6358,0;-3.6812,-2.1583,0;-2.7301,-2.467,0;-3.36,-2.7883,0;-.8782,3.2401,0;-1.8293,3.5487,0;-1.1994,3.87,0;-2.4214,-1.5158,0;-3.3726,-1.2072,0;-2.138,2.5975,0;-1.1868,2.2889,0;-2.1128,-.5646,0;-3.0639,-.256,0;-1.8041,.3865,0;-2.7553,.6952,0;-2.4466,1.6464,0;.4999,2.0426,0;
Duplicates	DB13516_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13516_s0_t1.sdf