CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16212 (12914)

Formula C₁₁H₁₂F₃NO₆S₂

MW 375.34

InChIKey DDLPYOCJHQSVSZ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 3.6468

PSA 123.37

MR 73.4417

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.85891

PM7_Total_Energy_ev -5221.80572

PM7_Electronic_Energy_ev -32323.94081

PM7_Dipole_Debye 4.3145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 333.35

PM7_COSMO_Volue_cubic_ang 370.14

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -5.8035

PM7_Electronigativity_ev 5.8035

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 3.9186285340314138

OPENEYE_Name [4-[(1~{R})-2-(methanesulfonamido)-1-methyl-2-oxo-ethyl]phenyl] trifluoromethanesulfonate

SMILES c1cc(ccc1C(C(=O)NS(=O)(=O)C)C)OS(=O)(=O)C(F)(F)F

Canonical_SMILES C[C@H](c1ccc(cc1)OS(=O)(=O)C(F)(F)F)C(=O)NS(=O)(=O)C

InChI 1/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/t7-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,4,10,5,6,7,11,19,20,21,12,13,14,15,16,17,18,22,23/E:(3,4)(5,6)(12,13,14)(17,18)(19,20)/F:m/E:m/CRV:22.6,23.6/rA:35cCCCCCCCCCCCNOOOOOOFFFSSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8;;s7;d7;;;;;s6;s11;s11;s11;s9s12d14d15;s11d16d17s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;1,-1.75,0;-3.5,-2.616,0;0,-1.75,0;-1.7321,4.7604,0;-1.5,-2.616,0;-1.5,-.884,0;-2.5,-3.616,0;-2.5,-1.616,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-2.5981,5.2604,0;-1.2321,5.6264,0;-2.2321,3.8944,0;-2.5,-2.616,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-2.25,0;1,-1.25,0;1.5,-1.75,0;-3.5,-2.116,0;-3.5,-3.116,0;-4,-2.616,0;0,-2.25,0;-1.25,-3.049,0;

Duplicates DB16212

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16212.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16212.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16212.sdf

Formula	C₁₁H₁₂F₃NO₆S₂
MW	375.34
InChIKey	DDLPYOCJHQSVSZ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	3.6468
PSA	123.37
MR	73.4417
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.85891
PM7_Total_Energy_ev	-5221.80572
PM7_Electronic_Energy_ev	-32323.94081
PM7_Dipole_Debye	4.3145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	333.35
PM7_COSMO_Volue_cubic_ang	370.14
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-5.8035
PM7_Electronigativity_ev	5.8035
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	3.9186285340314138
OPENEYE_Name	[4-[(1~{R})-2-(methanesulfonamido)-1-methyl-2-oxo-ethyl]phenyl] trifluoromethanesulfonate
SMILES	c1cc(ccc1C(C(=O)NS(=O)(=O)C)C)OS(=O)(=O)C(F)(F)F
Canonical_SMILES	C[C@H](c1ccc(cc1)OS(=O)(=O)C(F)(F)F)C(=O)NS(=O)(=O)C
InChI	1/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/t7-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,4,10,5,6,7,11,19,20,21,12,13,14,15,16,17,18,22,23/E:(3,4)(5,6)(12,13,14)(17,18)(19,20)/F:m/E:m/CRV:22.6,23.6/rA:35cCCCCCCCCCCCNOOOOOOFFFSSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8;;s7;d7;;;;;s6;s11;s11;s11;s9s12d14d15;s11d16d17s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;1,-1.75,0;-3.5,-2.616,0;0,-1.75,0;-1.7321,4.7604,0;-1.5,-2.616,0;-1.5,-.884,0;-2.5,-3.616,0;-2.5,-1.616,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-2.5981,5.2604,0;-1.2321,5.6264,0;-2.2321,3.8944,0;-2.5,-2.616,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-2.25,0;1,-1.25,0;1.5,-1.75,0;-3.5,-2.116,0;-3.5,-3.116,0;-4,-2.616,0;0,-2.25,0;-1.25,-3.049,0;
Duplicates	DB16212
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16212.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16212.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16212.sdf