CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31806_m2_p0 (9794)

Formula C₄H₉NO₂S

MW 135.18

InChIKey MCYHPZGUONZRGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 0.1168

PSA 91.12

MR 33.2634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.41338

PM7_Total_Energy_ev -1566.42705

PM7_Electronic_Energy_ev -6892.0635

PM7_Dipole_Debye 3.27861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 162.88

PM7_COSMO_Volue_cubic_ang 161.66

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.802842470588235

OPENEYE_Name methyl (2~{R})-2-amino-3-sulfanyl-propanoate

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

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

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

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

AuxInfo 1/0/N:2,3,4,1,5,6,7,8/rA:17cCCCCNOOSHHHHHHHHH/rB:;;s1s3;s4;d1;s1s2;s3;s2;s2;s2;s3;s3;s4;s5;s5;s8;/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;-1.799,-.616,0;-1.366,.134,0;1.6651,-1.616,0;

Duplicates ChEBI31806_m2_p0;ChEBI41531_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p0.sdf

Formula	C₄H₉NO₂S
MW	135.18
InChIKey	MCYHPZGUONZRGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	0.1168
PSA	91.12
MR	33.2634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.41338
PM7_Total_Energy_ev	-1566.42705
PM7_Electronic_Energy_ev	-6892.0635
PM7_Dipole_Debye	3.27861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	162.88
PM7_COSMO_Volue_cubic_ang	161.66
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.802842470588235
OPENEYE_Name	methyl (2~{R})-2-amino-3-sulfanyl-propanoate
SMILES	C(=O)(C(CS)N)OC
Canonical_SMILES	COC(=O)[C@H](CS)N
InChI	1/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3
InChI_3D	1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7,8/rA:17cCCCCNOOSHHHHHHHHH/rB:;;s1s3;s4;d1;s1s2;s3;s2;s2;s2;s3;s3;s4;s5;s5;s8;/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;-1.799,-.616,0;-1.366,.134,0;1.6651,-1.616,0;
Duplicates	ChEBI31806_m2_p0;ChEBI41531_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31806_m2_p0.sdf