CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02153_p0 (2416)

Formula C₃H₇NO₄S

MW 153.15

InChIKey ADVPTQAUNPRNPO-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.95

logP 0.186

PSA 119.83

MR 30.8635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.9071

PM7_Total_Energy_ev -2007.05693

PM7_Electronic_Energy_ev -8535.89879

PM7_Dipole_Debye 2.11945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev 0.322

PM7_COSMO_Area_square_ang 160.67

PM7_COSMO_Volue_cubic_ang 161.26

PM7_Electron_Affinity_ev -0.322

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 9.606

PM7_Global_Hardness_ev 4.803

PM7_Global_Softness_ev 0.20820320632937747

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.20075

PM7_Electrophilicity_ev 2.0902936706225277

OPENEYE_Name (2~{R})-2-amino-3-[(~{R})-hydroxysulfinyl]propanoic acid

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

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

InChI 1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9/E:(5,6)(7,8)/F:2,3,1,4,7,5,8,6,9/rA:16cCCCNOOOOSHHHHHHH/rB:;s1s2;s3;d1;;s1;;s2d6s8;s2;s2;s3;s4;s4;s7;s8;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-1.366,0;-.5,.866,0;1.2321,-2.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.6651,-3.116,0;

Duplicates DB02153_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p0.sdf

Formula	C₃H₇NO₄S
MW	153.15
InChIKey	ADVPTQAUNPRNPO-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.95
logP	0.186
PSA	119.83
MR	30.8635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.9071
PM7_Total_Energy_ev	-2007.05693
PM7_Electronic_Energy_ev	-8535.89879
PM7_Dipole_Debye	2.11945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	0.322
PM7_COSMO_Area_square_ang	160.67
PM7_COSMO_Volue_cubic_ang	161.26
PM7_Electron_Affinity_ev	-0.322
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	9.606
PM7_Global_Hardness_ev	4.803
PM7_Global_Softness_ev	0.20820320632937747
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.20075
PM7_Electrophilicity_ev	2.0902936706225277
OPENEYE_Name	(2~{R})-2-amino-3-[(~{R})-hydroxysulfinyl]propanoic acid
SMILES	C(=O)(C(CS(=O)O)N)O
Canonical_SMILES	O[S@@](=O)C[C@@H](C(=O)O)N
InChI	1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9/E:(5,6)(7,8)/F:2,3,1,4,7,5,8,6,9/rA:16cCCCNOOOOSHHHHHHH/rB:;s1s2;s3;d1;;s1;;s2d6s8;s2;s2;s3;s4;s4;s7;s8;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-1.366,0;-.5,.866,0;1.2321,-2.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.6651,-3.116,0;
Duplicates	DB02153_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p0.sdf