CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101776 (1910)

Formula C₅H₉NO₇S

MW 227.19

InChIKey FLLCNLOTSVVXNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.7932

PSA 107.59

MR 42.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.54503

PM7_Total_Energy_ev -3163.82376

PM7_Electronic_Energy_ev -17135.22257

PM7_Dipole_Debye 3.85486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.097

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 219.81

PM7_COSMO_Volue_cubic_ang 228.53

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 11.097

PM7_Energy_Gap_ev 9.623

PM7_Global_Hardness_ev 4.8115

PM7_Global_Softness_ev 0.20783539436766083

PM7_Chemical_Potential_ev -6.2855

PM7_Electronigativity_ev 6.2855

PM7_Back_Donation_Energy_ev -1.202875

PM7_Electrophilicity_ev 4.105529486646576

OPENEYE_Name [methoxycarbonyl(methylsulfonyl)amino] methyl carbonate

SMILES C(=O)(N(OC(=O)OC)S(=O)(=O)C)OC

Canonical_SMILES COC(=O)ON(S(=O)(=O)C)C(=O)OC

InChI 1/C5H9NO7S/c1-11-4(7)6(14(3,9)10)13-5(8)12-2/h1-3H3

InChI_3D 1S/C5H9NO7S/c1-11-4(7)6(14(3,9)10)13-5(8)12-2/h1-3H3

AuxInfo 1/0/N:3,4,5,1,2,6,7,8,9,10,11,12,13,14/E:(9,10)/CRV:14.6/rA:23nCCCCCNOOOOOOOSHHHHHHHHH/rB:;;;;s1;d1;d2;;;s1s3;s2s4;s2s6;s5s6d9d10;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;1,-1.7321,0;0,1.7321,0;2.5,-2.5981,0;-2.5,-.866,0;-.5,-.866,0;1,0,0;1.5,-.866,0;-1.5,.134,0;-1.5,-1.866,0;-.5,.866,0;1.5,-2.5981,0;0,-1.7321,0;-1.5,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;

Duplicates CHEMBL101776

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101776.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101776.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101776.sdf

Formula	C₅H₉NO₇S
MW	227.19
InChIKey	FLLCNLOTSVVXNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.7932
PSA	107.59
MR	42.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.54503
PM7_Total_Energy_ev	-3163.82376
PM7_Electronic_Energy_ev	-17135.22257
PM7_Dipole_Debye	3.85486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.097
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	219.81
PM7_COSMO_Volue_cubic_ang	228.53
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	11.097
PM7_Energy_Gap_ev	9.623
PM7_Global_Hardness_ev	4.8115
PM7_Global_Softness_ev	0.20783539436766083
PM7_Chemical_Potential_ev	-6.2855
PM7_Electronigativity_ev	6.2855
PM7_Back_Donation_Energy_ev	-1.202875
PM7_Electrophilicity_ev	4.105529486646576
OPENEYE_Name	[methoxycarbonyl(methylsulfonyl)amino] methyl carbonate
SMILES	C(=O)(N(OC(=O)OC)S(=O)(=O)C)OC
Canonical_SMILES	COC(=O)ON(S(=O)(=O)C)C(=O)OC
InChI	1/C5H9NO7S/c1-11-4(7)6(14(3,9)10)13-5(8)12-2/h1-3H3
InChI_3D	1S/C5H9NO7S/c1-11-4(7)6(14(3,9)10)13-5(8)12-2/h1-3H3
AuxInfo	1/0/N:3,4,5,1,2,6,7,8,9,10,11,12,13,14/E:(9,10)/CRV:14.6/rA:23nCCCCCNOOOOOOOSHHHHHHHHH/rB:;;;;s1;d1;d2;;;s1s3;s2s4;s2s6;s5s6d9d10;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;1,-1.7321,0;0,1.7321,0;2.5,-2.5981,0;-2.5,-.866,0;-.5,-.866,0;1,0,0;1.5,-.866,0;-1.5,.134,0;-1.5,-1.866,0;-.5,.866,0;1.5,-2.5981,0;0,-1.7321,0;-1.5,-.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;
Duplicates	CHEMBL101776
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101776.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101776.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101776.sdf