CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17432_s0 (6372)

Formula C₁₂H₂₁NO₄S₂

MW 307.42

InChIKey KWKBJWYJJBQOAE-QZINJFTLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 14

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 0.72

logP 2.5455

PSA 161.56

MR 80.1972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.09935

PM7_Total_Energy_ev -3480.33638

PM7_Electronic_Energy_ev -21448.04037

PM7_Dipole_Debye 1.97359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 348.49

PM7_COSMO_Volue_cubic_ang 372.9

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 2.9489201405719827

OPENEYE_Name 4-[(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl]sulfanyl-4-oxo-butanoic acid

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

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

InChI 1/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/f/h15H,13H2

InChI_3D 1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/t9-/m1/s1

AuxInfo 1/1/N:8,7,9,4,5,6,10,11,12,1,2,3,13,14,15,17,16,18,19/E:(15,16)/F:8,7,9,4,5,6,10,11,12,1,2,3,13,14,17,15,16,18,19/rA:40cCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s4;s7;s8;;s10;s9s10;s1;d1;d2;d3;s2;s12;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s17;s18;/rC:;-5,-10.3923,0;-3.5,-7.7942,0;-.5,-.866,0;-4.5,-9.5263,0;-4,-8.6603,0;-1,-1.7321,0;-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,-10.3923,0;-2.5,-7.7942,0;-4.5,-11.2583,0;-1.634,-4.8301,0;-4,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-9.2763,0;-4.067,-9.7763,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-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;-4.75,-11.6913,0;-1.201,-4.5801,0;

Duplicates ChEBI17432_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17432_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17432_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17432_s0.sdf

Formula	C₁₂H₂₁NO₄S₂
MW	307.42
InChIKey	KWKBJWYJJBQOAE-QZINJFTLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	14
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	0.72
logP	2.5455
PSA	161.56
MR	80.1972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.09935
PM7_Total_Energy_ev	-3480.33638
PM7_Electronic_Energy_ev	-21448.04037
PM7_Dipole_Debye	1.97359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	348.49
PM7_COSMO_Volue_cubic_ang	372.9
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	2.9489201405719827
OPENEYE_Name	4-[(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl]sulfanyl-4-oxo-butanoic acid
SMILES	C(=O)(CCCCC(CCSC(=O)CCC(=O)O)S)N
Canonical_SMILES	S[C@@H](CCSC(=O)CCC(=O)O)CCCCC(=O)N
InChI	1/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/f/h15H,13H2
InChI_3D	1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/t9-/m1/s1
AuxInfo	1/1/N:8,7,9,4,5,6,10,11,12,1,2,3,13,14,15,17,16,18,19/E:(15,16)/F:8,7,9,4,5,6,10,11,12,1,2,3,13,14,17,15,16,18,19/rA:40cCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;s4;s7;s8;;s10;s9s10;s1;d1;d2;d3;s2;s12;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s17;s18;/rC:;-5,-10.3923,0;-3.5,-7.7942,0;-.5,-.866,0;-4.5,-9.5263,0;-4,-8.6603,0;-1,-1.7321,0;-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,-10.3923,0;-2.5,-7.7942,0;-4.5,-11.2583,0;-1.634,-4.8301,0;-4,-6.9282,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-9.2763,0;-4.067,-9.7763,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-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;-4.75,-11.6913,0;-1.201,-4.5801,0;
Duplicates	ChEBI17432_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17432_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17432_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17432_s0.sdf