CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17485_s0_p7 (6413)

Formula C₈H₁₆N₂O₄S₂

MW 268.35

InChIKey ZTVZLYBCZNMWCF-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 11

Unbranched_Chain 6

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 -4.62

logP -1.4618

PSA 180.48

MR 67.2258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.7972

PM7_Total_Energy_ev -3105.11368

PM7_Electronic_Energy_ev -19561.78915

PM7_Dipole_Debye 21.12561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -1.243

PM7_COSMO_Area_square_ang 259.08

PM7_COSMO_Volue_cubic_ang 297.54

PM7_Electron_Affinity_ev 1.243

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 3.317111561119293

OPENEYE_Name (2~{R})-2-azaniumyl-4-[[(3~{S})-3-azaniumyl-3-carboxylato-propyl]disulfanyl]butanoate

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

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

InChI 1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/f/h9-10H

InChI_3D 1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/p+2/t5-,6+

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,10,11,13,12,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:32cCCCCCCCCN+N+OOO-O-SSHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8;d1;d2;s1;s2;s5;s6s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;-6.1962,2.2679,0;-1.366,-.366,0;-4.8301,2.634,0;-2.2321,.134,0;-3.9641,2.134,0;-.5,-.866,0;-5.6962,3.134,0;.366,-1.366,0;-6.5622,3.634,0;1,0,0;-5.6962,1.4019,0;-.5,.866,0;-7.1962,2.2679,0;-3.0981,.634,0;-3.0981,1.634,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,3.067,0;-5.0801,2.201,0;-1.9821,.567,0;-2.4821,-.299,0;-4.2141,1.701,0;-3.7141,2.567,0;-.75,-1.299,0;-5.4462,3.567,0;.116,-1.799,0;.616,-.933,0;-6.3122,4.067,0;-6.8122,3.201,0;.799,-1.616,0;-6.9952,3.884,0;

Duplicates ChEBI17485_s0_p7;ChEBI58163_s0;ChEBI89698_s0_p7;ChEBI140613;ChEBI141698_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p7.sdf

Formula	C₈H₁₆N₂O₄S₂
MW	268.35
InChIKey	ZTVZLYBCZNMWCF-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	11
Unbranched_Chain	6
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	-4.62
logP	-1.4618
PSA	180.48
MR	67.2258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.7972
PM7_Total_Energy_ev	-3105.11368
PM7_Electronic_Energy_ev	-19561.78915
PM7_Dipole_Debye	21.12561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-1.243
PM7_COSMO_Area_square_ang	259.08
PM7_COSMO_Volue_cubic_ang	297.54
PM7_Electron_Affinity_ev	1.243
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	3.317111561119293
OPENEYE_Name	(2~{R})-2-azaniumyl-4-[[(3~{S})-3-azaniumyl-3-carboxylato-propyl]disulfanyl]butanoate
SMILES	C(=O)(C(CCSSCCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCSSCC[C@H](C(=O)O)[NH3+]
InChI	1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/f/h9-10H
InChI_3D	1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/p+2/t5-,6+
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,10,11,13,12,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:32cCCCCCCCCN+N+OOO-O-SSHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8;d1;d2;s1;s2;s5;s6s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;-6.1962,2.2679,0;-1.366,-.366,0;-4.8301,2.634,0;-2.2321,.134,0;-3.9641,2.134,0;-.5,-.866,0;-5.6962,3.134,0;.366,-1.366,0;-6.5622,3.634,0;1,0,0;-5.6962,1.4019,0;-.5,.866,0;-7.1962,2.2679,0;-3.0981,.634,0;-3.0981,1.634,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,3.067,0;-5.0801,2.201,0;-1.9821,.567,0;-2.4821,-.299,0;-4.2141,1.701,0;-3.7141,2.567,0;-.75,-1.299,0;-5.4462,3.567,0;.116,-1.799,0;.616,-.933,0;-6.3122,4.067,0;-6.8122,3.201,0;.799,-1.616,0;-6.9952,3.884,0;
Duplicates	ChEBI17485_s0_p7;ChEBI58163_s0;ChEBI89698_s0_p7;ChEBI140613;ChEBI141698_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17485_s0_p7.sdf