CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02761_p0 (3031)

Formula C₃H₇NO₂S₂

MW 153.21

InChIKey XBKONSCREBSMCS-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.98

logP 0.6766

PSA 127.42

MR 36.5342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.26511

PM7_Total_Energy_ev -1593.78877

PM7_Electronic_Energy_ev -6712.59817

PM7_Dipole_Debye 2.16179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 166.81

PM7_COSMO_Volue_cubic_ang 170.49

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -5.3265

PM7_Electronigativity_ev 5.3265

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 3.5495561428750158

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

SMILES C(=O)(C(CSS)N)O

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

InChI 1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7,8/E:(5,6)/F:2,3,1,4,6,5,7,8/rA:15cCCCNOOSSHHHHHHH/rB:;s1s2;s3;d1;s1;;s2s7;s2;s2;s3;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.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 DB02761_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p0.sdf

Formula	C₃H₇NO₂S₂
MW	153.21
InChIKey	XBKONSCREBSMCS-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.98
logP	0.6766
PSA	127.42
MR	36.5342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.26511
PM7_Total_Energy_ev	-1593.78877
PM7_Electronic_Energy_ev	-6712.59817
PM7_Dipole_Debye	2.16179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	166.81
PM7_COSMO_Volue_cubic_ang	170.49
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-5.3265
PM7_Electronigativity_ev	5.3265
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	3.5495561428750158
OPENEYE_Name	(2~{R})-2-amino-3-(disulfanyl)propanoic acid
SMILES	C(=O)(C(CSS)N)O
Canonical_SMILES	N[C@H](C(=O)O)CSS
InChI	1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7,8/E:(5,6)/F:2,3,1,4,6,5,7,8/rA:15cCCCNOOSSHHHHHHH/rB:;s1s2;s3;d1;s1;;s2s7;s2;s2;s3;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.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	DB02761_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02761_p0.sdf