CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02216_p0 (2468)

Formula C₄H₉NO₂S

MW 135.18

InChIKey IDIDJDIHTAOVLG-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 3

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 -3.43

logP 0.4616

PSA 88.62

MR 33.4122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.16315

PM7_Total_Energy_ev -1566.68225

PM7_Electronic_Energy_ev -6753.69075

PM7_Dipole_Debye 2.98403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 162.7

PM7_COSMO_Volue_cubic_ang 160.94

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.3910155446470314

OPENEYE_Name (2~{R})-2-amino-3-methylsulfanyl-propanoic acid

SMILES C(=O)(C(CSC)N)O

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

InChI 1/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:2,3,4,1,5,7,6,8/rA:17cCCCCNOOSHHHHHHHHH/rB:;;s1s3;s4;d1;s1;s2s3;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB02216_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p0.sdf

Formula	C₄H₉NO₂S
MW	135.18
InChIKey	IDIDJDIHTAOVLG-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	3
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	-3.43
logP	0.4616
PSA	88.62
MR	33.4122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.16315
PM7_Total_Energy_ev	-1566.68225
PM7_Electronic_Energy_ev	-6753.69075
PM7_Dipole_Debye	2.98403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	162.7
PM7_COSMO_Volue_cubic_ang	160.94
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.3910155446470314
OPENEYE_Name	(2~{R})-2-amino-3-methylsulfanyl-propanoic acid
SMILES	C(=O)(C(CSC)N)O
Canonical_SMILES	CSC[C@@H](C(=O)O)N
InChI	1/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:2,3,4,1,5,7,6,8/rA:17cCCCCNOOSHHHHHHHHH/rB:;;s1s3;s4;d1;s1;s2s3;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB02216_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02216_p0.sdf