CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11197_m1_p0 (9066)

Formula C₃H₅NO₂S

MW 119.14

InChIKey XUJNEKJLAYXESH-OZSILETNNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP 0.0284

PSA 102.12

MR 28.9432

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.12077

PM7_Total_Energy_ev -1389.98001

PM7_Electronic_Energy_ev -5145.07044

PM7_Dipole_Debye 1.08859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.13

PM7_LUMO_Energy_ev 8.736

PM7_COSMO_Area_square_ang 143.5

PM7_COSMO_Volue_cubic_ang 137.49

PM7_Electron_Affinity_ev -8.736

PM7_Ionization_Energy_ev 0.13

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev 4.303

PM7_Electronigativity_ev -4.303

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 2.0884061583577713

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

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-2/fC3H5NO2S/h7h/q-2

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:m/E:m/rA:12cCCCNO-OS-HHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;

Duplicates DB11197_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11197_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11197_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11197_m1_p0.sdf

Formula	C₃H₅NO₂S
MW	119.14
InChIKey	XUJNEKJLAYXESH-OZSILETNNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	0.0284
PSA	102.12
MR	28.9432
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.12077
PM7_Total_Energy_ev	-1389.98001
PM7_Electronic_Energy_ev	-5145.07044
PM7_Dipole_Debye	1.08859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.13
PM7_LUMO_Energy_ev	8.736
PM7_COSMO_Area_square_ang	143.5
PM7_COSMO_Volue_cubic_ang	137.49
PM7_Electron_Affinity_ev	-8.736
PM7_Ionization_Energy_ev	0.13
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	4.303
PM7_Electronigativity_ev	-4.303
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	2.0884061583577713
OPENEYE_Name	(2~{R})-2-amino-3-sulfido-propanoate
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-2/fC3H5NO2S/h7h/q-2
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:m/E:m/rA:12cCCCNO-OS-HHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;
Duplicates	DB11197_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11197_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11197_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11197_m1_p0.sdf