CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32736_s0_p0 (10389)

Formula C₃H₆NO₂S

MW 120.15

InChIKey XUJNEKJLAYXESH-RDSJQJHVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.72

logP 0.0284

PSA 102.12

MR 28.9432

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.54203

PM7_Total_Energy_ev -1404.93422

PM7_Electronic_Energy_ev -5381.82596

PM7_Dipole_Debye 7.57007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.125

PM7_LUMO_Energy_ev 4.214

PM7_COSMO_Area_square_ang 146.19

PM7_COSMO_Volue_cubic_ang 140.99

PM7_Electron_Affinity_ev -4.214

PM7_Ionization_Energy_ev 3.125

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev 0.5445

PM7_Electronigativity_ev -0.5445

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 0.04039790843439161

OPENEYE_Name (2~{R})-2-amino-3-hydroxy-3-oxo-propane-1-thiolate

SMILES C(=O)(C(C[S-])N)O

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

InChI 1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2S/h7h,5H/q-1

InChI_3D 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/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:13cCCCNOOS-HHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates ChEBI32736_s0_p0;ChEBI32738_s0_p0;ChEBI32740_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32736_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32736_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32736_s0_p0.sdf

Formula	C₃H₆NO₂S
MW	120.15
InChIKey	XUJNEKJLAYXESH-RDSJQJHVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.72
logP	0.0284
PSA	102.12
MR	28.9432
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.54203
PM7_Total_Energy_ev	-1404.93422
PM7_Electronic_Energy_ev	-5381.82596
PM7_Dipole_Debye	7.57007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.125
PM7_LUMO_Energy_ev	4.214
PM7_COSMO_Area_square_ang	146.19
PM7_COSMO_Volue_cubic_ang	140.99
PM7_Electron_Affinity_ev	-4.214
PM7_Ionization_Energy_ev	3.125
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	0.5445
PM7_Electronigativity_ev	-0.5445
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	0.04039790843439161
OPENEYE_Name	(2~{R})-2-amino-3-hydroxy-3-oxo-propane-1-thiolate
SMILES	C(=O)(C(C[S-])N)O
Canonical_SMILES	N[C@H](C(=O)O)CS
InChI	1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2S/h7h,5H/q-1
InChI_3D	1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/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:13cCCCNOOS-HHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	ChEBI32736_s0_p0;ChEBI32738_s0_p0;ChEBI32740_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32736_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32736_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32736_s0_p0.sdf