CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00138_p7 (42)

Formula C₆H₁₂N₂O₄S₂

MW 240.29

InChIKey LEVWYRKDKASIDU-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.61

logP -2.242

PSA 180.48

MR 57.6118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.82749

PM7_Total_Energy_ev -2804.81737

PM7_Electronic_Energy_ev -15123.39534

PM7_Dipole_Debye 13.55027

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -2.786

PM7_COSMO_Area_square_ang 240.14

PM7_COSMO_Volue_cubic_ang 257.11

PM7_Electron_Affinity_ev 2.786

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -6.3105

PM7_Electronigativity_ev 6.3105

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 5.649370158887786

OPENEYE_Name (2~{R})-2-azaniumyl-3-[[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]disulfanyl]propanoate

SMILES C(=O)(C(CSSCC(C(=O)[O-])[NH3+])[NH3+])[O-]

Canonical_SMILES [NH3+][C@H](C(=O)O)CSSC[C@@H](C(=O)O)[NH3+]

InChI 1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h7-8H

InChI_3D 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p+2/t3-,4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,11,10,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:26cCCCCCCN+N+OOO-O-SSHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;d1;d2;s1;s2;s3;s4s13;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-4.4641,1.2679,0;-1.366,-.366,0;-3.0981,1.634,0;-.5,-.866,0;-3.9641,2.134,0;.366,-1.366,0;-4.8301,2.634,0;1,0,0;-3.9641,.4019,0;-.5,.866,0;-5.4641,1.2679,0;-2.2321,.134,0;-2.2321,1.134,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,1.201,0;-2.8481,2.067,0;-.75,-1.299,0;-3.7141,2.567,0;.116,-1.799,0;.616,-.933,0;-4.5801,3.067,0;-5.0801,2.201,0;.799,-1.616,0;-5.2631,2.884,0;

Duplicates DB00138_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p7.sdf

Formula	C₆H₁₂N₂O₄S₂
MW	240.29
InChIKey	LEVWYRKDKASIDU-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.61
logP	-2.242
PSA	180.48
MR	57.6118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.82749
PM7_Total_Energy_ev	-2804.81737
PM7_Electronic_Energy_ev	-15123.39534
PM7_Dipole_Debye	13.55027
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-2.786
PM7_COSMO_Area_square_ang	240.14
PM7_COSMO_Volue_cubic_ang	257.11
PM7_Electron_Affinity_ev	2.786
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-6.3105
PM7_Electronigativity_ev	6.3105
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	5.649370158887786
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]disulfanyl]propanoate
SMILES	C(=O)(C(CSSCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CSSC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/f/h7-8H
InChI_3D	1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p+2/t3-,4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,11,10,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:26cCCCCCCN+N+OOO-O-SSHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6;d1;d2;s1;s2;s3;s4s13;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-4.4641,1.2679,0;-1.366,-.366,0;-3.0981,1.634,0;-.5,-.866,0;-3.9641,2.134,0;.366,-1.366,0;-4.8301,2.634,0;1,0,0;-3.9641,.4019,0;-.5,.866,0;-5.4641,1.2679,0;-2.2321,.134,0;-2.2321,1.134,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,1.201,0;-2.8481,2.067,0;-.75,-1.299,0;-3.7141,2.567,0;.116,-1.799,0;.616,-.933,0;-4.5801,3.067,0;-5.0801,2.201,0;.799,-1.616,0;-5.2631,2.884,0;
Duplicates	DB00138_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00138_p7.sdf