CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195450 (108526)

Formula C₅H₁₄NOS

MW 136.23

InChIKey MIQJGZAEWQQAPN-AETUDHRENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -0.6577

PSA 73.17

MR 38.8669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.77171

PM7_Total_Energy_ev -1454.74442

PM7_Electronic_Energy_ev -7117.66666

PM7_Dipole_Debye 12.49149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.505

PM7_LUMO_Energy_ev -4.131

PM7_COSMO_Area_square_ang 183.21

PM7_COSMO_Volue_cubic_ang 182.26

PM7_Electron_Affinity_ev 4.131

PM7_Ionization_Energy_ev 11.505

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -7.818

PM7_Electronigativity_ev 7.818

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 8.28873393002441

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-3-methylsulfanyl-propyl]ammonium

SMILES CSCCC(CO)[NH3+]

Canonical_SMILES CSCC[C@H]([NH3+])CO

InChI 1/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/p+1/fC5H14NOS/h6H/q+1

InChI_3D 1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/p+1/t5-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7,8/F:m/rA:22cCCCCCN+OSHHHHHHHHHHHHHH/rB:;;s2;s2s3;s5;s3;s1s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;0,3,0;0,5,0;0,2,0;0,4,0;-1,4,0;0,6,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;-.5,5,0;.5,5,0;.5,2,0;-.5,2,0;.5,4,0;-1,3.5,0;-1,4.5,0;-1.5,4,0;-.433,6.25,0;

Duplicates ChEBI195450

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195450.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195450.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195450.sdf

Formula	C₅H₁₄NOS
MW	136.23
InChIKey	MIQJGZAEWQQAPN-AETUDHRENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-0.6577
PSA	73.17
MR	38.8669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.77171
PM7_Total_Energy_ev	-1454.74442
PM7_Electronic_Energy_ev	-7117.66666
PM7_Dipole_Debye	12.49149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.505
PM7_LUMO_Energy_ev	-4.131
PM7_COSMO_Area_square_ang	183.21
PM7_COSMO_Volue_cubic_ang	182.26
PM7_Electron_Affinity_ev	4.131
PM7_Ionization_Energy_ev	11.505
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-7.818
PM7_Electronigativity_ev	7.818
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	8.28873393002441
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-3-methylsulfanyl-propyl]ammonium
SMILES	CSCCC(CO)[NH3+]
Canonical_SMILES	CSCC[C@H]([NH3+])CO
InChI	1/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/p+1/fC5H14NOS/h6H/q+1
InChI_3D	1S/C5H13NOS/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7,8/F:m/rA:22cCCCCCN+OSHHHHHHHHHHHHHH/rB:;;s2;s2s3;s5;s3;s1s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;0,3,0;0,5,0;0,2,0;0,4,0;-1,4,0;0,6,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;-.5,5,0;.5,5,0;.5,2,0;-.5,2,0;.5,4,0;-1,3.5,0;-1,4.5,0;-1.5,4,0;-.433,6.25,0;
Duplicates	ChEBI195450
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195450.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195450.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195450.sdf