CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02361_p0 (2624)

Formula C₄H₉NO₂S₂

MW 167.24

InChIKey PYFNLWPQPNXHCS-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 4

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 -2.69

logP 1.1098

PSA 113.92

MR 41.0032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.97401

PM7_Total_Energy_ev -1743.69022

PM7_Electronic_Energy_ev -7871.43319

PM7_Dipole_Debye 1.22382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 185.8

PM7_COSMO_Volue_cubic_ang 191.76

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.2469608081185406

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

SMILES C(=O)(C(CSSC)N)O

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

InChI 1/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9/E:(6,7)/F:2,3,4,1,5,7,6,8,9/rA:18cCCCCNOOSSHHHHHHHHH/rB:;;s1s3;s4;d1;s1;s2;s3s8;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;-3,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-2.5,-2.5981,0;-1.5,-2.5981,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates DB02361_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p0.sdf

Formula	C₄H₉NO₂S₂
MW	167.24
InChIKey	PYFNLWPQPNXHCS-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	4
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	-2.69
logP	1.1098
PSA	113.92
MR	41.0032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.97401
PM7_Total_Energy_ev	-1743.69022
PM7_Electronic_Energy_ev	-7871.43319
PM7_Dipole_Debye	1.22382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	185.8
PM7_COSMO_Volue_cubic_ang	191.76
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.2469608081185406
OPENEYE_Name	(2~{R})-2-amino-3-(methyldisulfanyl)propanoic acid
SMILES	C(=O)(C(CSSC)N)O
Canonical_SMILES	CSSC[C@@H](C(=O)O)N
InChI	1/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9/E:(6,7)/F:2,3,4,1,5,7,6,8,9/rA:18cCCCCNOOSSHHHHHHHHH/rB:;;s1s3;s4;d1;s1;s2;s3s8;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;-3,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-2.5,-2.5981,0;-1.5,-2.5981,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	DB02361_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02361_p0.sdf