CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31806_m2_p7 (9795)

Formula C₄H₁₀NO₂S

MW 136.19

InChIKey MCYHPZGUONZRGO-UFCXYPSZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP -1.3003

PSA 92.74

MR 34.5211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.02966

PM7_Total_Energy_ev -1573.05373

PM7_Electronic_Energy_ev -7121.70429

PM7_Dipole_Debye 6.3323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.156

PM7_LUMO_Energy_ev -4.857

PM7_COSMO_Area_square_ang 164.85

PM7_COSMO_Volue_cubic_ang 162.33

PM7_Electron_Affinity_ev 4.857

PM7_Ionization_Energy_ev 13.156

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -9.0065

PM7_Electronigativity_ev 9.0065

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 9.77431524882516

OPENEYE_Name [(1~{R})-2-methoxy-2-oxo-1-(sulfanylmethyl)ethyl]ammonium

SMILES C(=O)(C(CS)[NH3+])OC

Canonical_SMILES COC(=O)[C@@H]([NH3+])CS

InChI 1/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/p+1/fC4H10NO2S/h5H/q+1

InChI_3D 1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/F:m/rA:18cCCCCN+OOSHHHHHHHHHH/rB:;;s1s3;s4;d1;s1s2;s3;s2;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;0,1.7321,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;

Duplicates ChEBI31806_m2_p7;ChEBI41531_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p7.sdf

Formula	C₄H₁₀NO₂S
MW	136.19
InChIKey	MCYHPZGUONZRGO-UFCXYPSZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	-1.3003
PSA	92.74
MR	34.5211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.02966
PM7_Total_Energy_ev	-1573.05373
PM7_Electronic_Energy_ev	-7121.70429
PM7_Dipole_Debye	6.3323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.156
PM7_LUMO_Energy_ev	-4.857
PM7_COSMO_Area_square_ang	164.85
PM7_COSMO_Volue_cubic_ang	162.33
PM7_Electron_Affinity_ev	4.857
PM7_Ionization_Energy_ev	13.156
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-9.0065
PM7_Electronigativity_ev	9.0065
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	9.77431524882516
OPENEYE_Name	[(1~{R})-2-methoxy-2-oxo-1-(sulfanylmethyl)ethyl]ammonium
SMILES	C(=O)(C(CS)[NH3+])OC
Canonical_SMILES	COC(=O)[C@@H]([NH3+])CS
InChI	1/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/p+1/fC4H10NO2S/h5H/q+1
InChI_3D	1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/F:m/rA:18cCCCCN+OOSHHHHHHHHHH/rB:;;s1s3;s4;d1;s1s2;s3;s2;s2;s2;s3;s3;s4;s5;s5;s8;s5;/rC:;0,1.7321,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;
Duplicates	ChEBI31806_m2_p7;ChEBI41531_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p7.sdf