CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28391_s0 (8193)

Formula C₁₃H₂₃NO₄S₂

MW 321.45

InChIKey PWTIHZUSTBSVGF-CDZRGBSPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.9356

PSA 161.56

MR 85.0042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.4928

PM7_Total_Energy_ev -3630.30286

PM7_Electronic_Energy_ev -26800.29565

PM7_Dipole_Debye 4.4287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 316.89

PM7_COSMO_Volue_cubic_ang 396.61

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.6895953293413175

OPENEYE_Name 5-[(3~{S})-8-amino-8-oxo-3-sulfanyl-octyl]sulfanyl-5-oxo-pentanoic acid

SMILES C(=O)(CCCCC(CCSC(=O)CCCC(=O)O)S)N

Canonical_SMILES S[C@H](CCSC(=O)CCCC(=O)O)CCCCC(=O)N

InChI 1/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)/f/h16H,14H2

InChI_3D 1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)/t10-/m0/s1

AuxInfo 1/1/N:9,7,8,10,4,5,6,11,12,13,1,2,3,14,15,16,18,17,19,20/E:(16,17)/F:9,7,8,10,4,5,6,11,12,13,1,2,3,14,15,18,16,17,19,20/rA:43cCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s6;s7;s9;;s11;s10s11;s1;d1;d2;d3;s2;s13;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s18;s19;/rC:;-5.5,-11.2583,0;-3.5,-7.7942,0;-.5,-.866,0;-5,-10.3923,0;-4,-8.6603,0;-1,-1.7321,0;-4.5,-9.5263,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-6.5,-11.2583,0;-2.5,-7.7942,0;-5,-12.1244,0;-1.634,-4.8301,0;-4,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-10.1423,0;-4.567,-10.6423,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-9.2763,0;-4.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-.25,1.299,0;-1,.866,0;-5.25,-12.5574,0;-1.201,-4.5801,0;

Duplicates ChEBI28391_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28391_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28391_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28391_s0.sdf

Formula	C₁₃H₂₃NO₄S₂
MW	321.45
InChIKey	PWTIHZUSTBSVGF-CDZRGBSPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.9356
PSA	161.56
MR	85.0042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.4928
PM7_Total_Energy_ev	-3630.30286
PM7_Electronic_Energy_ev	-26800.29565
PM7_Dipole_Debye	4.4287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	316.89
PM7_COSMO_Volue_cubic_ang	396.61
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.6895953293413175
OPENEYE_Name	5-[(3~{S})-8-amino-8-oxo-3-sulfanyl-octyl]sulfanyl-5-oxo-pentanoic acid
SMILES	C(=O)(CCCCC(CCSC(=O)CCCC(=O)O)S)N
Canonical_SMILES	S[C@H](CCSC(=O)CCCC(=O)O)CCCCC(=O)N
InChI	1/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)/f/h16H,14H2
InChI_3D	1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)/t10-/m0/s1
AuxInfo	1/1/N:9,7,8,10,4,5,6,11,12,13,1,2,3,14,15,16,18,17,19,20/E:(16,17)/F:9,7,8,10,4,5,6,11,12,13,1,2,3,14,15,18,16,17,19,20/rA:43cCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s6;s7;s9;;s11;s10s11;s1;d1;d2;d3;s2;s13;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s18;s19;/rC:;-5.5,-11.2583,0;-3.5,-7.7942,0;-.5,-.866,0;-5,-10.3923,0;-4,-8.6603,0;-1,-1.7321,0;-4.5,-9.5263,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-6.5,-11.2583,0;-2.5,-7.7942,0;-5,-12.1244,0;-1.634,-4.8301,0;-4,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-10.1423,0;-4.567,-10.6423,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-9.2763,0;-4.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-.25,1.299,0;-1,.866,0;-5.25,-12.5574,0;-1.201,-4.5801,0;
Duplicates	ChEBI28391_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28391_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28391_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28391_s0.sdf