CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32632 (10361)

Formula C₅H₁₂NO₂S

MW 150.22

InChIKey FFEARJCKVFRZRR-IQBOCVHRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP -0.5654

PSA 90.24

MR 39.4769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.1286

PM7_Total_Energy_ev -1723.26608

PM7_Electronic_Energy_ev -8326.85543

PM7_Dipole_Debye 8.60351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.757

PM7_LUMO_Energy_ev -4.523

PM7_COSMO_Area_square_ang 183.28

PM7_COSMO_Volue_cubic_ang 187.11

PM7_Electron_Affinity_ev 4.523

PM7_Ionization_Energy_ev 11.757

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -8.14

PM7_Electronigativity_ev 8.14

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 9.159469173348079

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

SMILES C(=O)(C(CCSC)[NH3+])O

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

InChI 1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/fC5H12NO2S/h6-7H/q+1

InChI_3D 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:2,3,4,5,1,6,8,7,9/rA:21cCCCCCN+OOSHHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;s1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;

Duplicates ChEBI32632;ChEBI32638;ChEBI32646_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32632.sdf

Formula	C₅H₁₂NO₂S
MW	150.22
InChIKey	FFEARJCKVFRZRR-IQBOCVHRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	-0.5654
PSA	90.24
MR	39.4769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.1286
PM7_Total_Energy_ev	-1723.26608
PM7_Electronic_Energy_ev	-8326.85543
PM7_Dipole_Debye	8.60351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.757
PM7_LUMO_Energy_ev	-4.523
PM7_COSMO_Area_square_ang	183.28
PM7_COSMO_Volue_cubic_ang	187.11
PM7_Electron_Affinity_ev	4.523
PM7_Ionization_Energy_ev	11.757
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-8.14
PM7_Electronigativity_ev	8.14
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	9.159469173348079
OPENEYE_Name	[(1~{S})-1-carboxy-3-methylsulfanyl-propyl]ammonium
SMILES	C(=O)(C(CCSC)[NH3+])O
Canonical_SMILES	CSCC[C@H]([NH3+])C(=O)O
InChI	1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/fC5H12NO2S/h6-7H/q+1
InChI_3D	1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:2,3,4,5,1,6,8,7,9/rA:21cCCCCCN+OOSHHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;s1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;
Duplicates	ChEBI32632;ChEBI32638;ChEBI32646_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32632.sdf