CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32445 (10300)

Formula C₃H₈NO₂S

MW 122.16

InChIKey XUJNEKJLAYXESH-KEQPLCMTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.38

logP -1.3887

PSA 103.74

MR 30.2009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.7862

PM7_Total_Energy_ev -1423.37269

PM7_Electronic_Energy_ev -5837.36079

PM7_Dipole_Debye 6.10935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.294

PM7_LUMO_Energy_ev -5.009

PM7_COSMO_Area_square_ang 145.3

PM7_COSMO_Volue_cubic_ang 141.08

PM7_Electron_Affinity_ev 5.009

PM7_Ionization_Energy_ev 13.294

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -9.1515

PM7_Electronigativity_ev 9.1515

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 10.108624290887146

OPENEYE_Name [(1~{R})-1-carboxy-2-sulfanyl-ethyl]ammonium

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

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

InChI 1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/fC3H8NO2S/h4-5H/q+1

InChI_3D 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(5,6)/F:2,3,1,4,6,5,7/rA:15cCCCN+OOSHHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;1.6651,-1.616,0;

Duplicates ChEBI32445;ChEBI32451;ChEBI32458_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32445.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32445.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32445.sdf

Formula	C₃H₈NO₂S
MW	122.16
InChIKey	XUJNEKJLAYXESH-KEQPLCMTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.38
logP	-1.3887
PSA	103.74
MR	30.2009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.7862
PM7_Total_Energy_ev	-1423.37269
PM7_Electronic_Energy_ev	-5837.36079
PM7_Dipole_Debye	6.10935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.294
PM7_LUMO_Energy_ev	-5.009
PM7_COSMO_Area_square_ang	145.3
PM7_COSMO_Volue_cubic_ang	141.08
PM7_Electron_Affinity_ev	5.009
PM7_Ionization_Energy_ev	13.294
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-9.1515
PM7_Electronigativity_ev	9.1515
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	10.108624290887146
OPENEYE_Name	[(1~{R})-1-carboxy-2-sulfanyl-ethyl]ammonium
SMILES	C(=O)(C(CS)[NH3+])O
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CS
InChI	1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/fC3H8NO2S/h4-5H/q+1
InChI_3D	1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(5,6)/F:2,3,1,4,6,5,7/rA:15cCCCN+OOSHHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;1.6651,-1.616,0;
Duplicates	ChEBI32445;ChEBI32451;ChEBI32458_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32445.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32445.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32445.sdf