CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28692_s0 (8348)

Formula C₁₃H₂₅NO₂S₂

MW 291.47

InChIKey UFNCWFSSEGPJNL-YGPBECBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.7268

PSA 124.26

MR 83.2324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.13918

PM7_Total_Energy_ev -3066.4511

PM7_Electronic_Energy_ev -20413.81937

PM7_Dipole_Debye 3.13977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 347.78

PM7_COSMO_Volue_cubic_ang 378.62

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 2.686703570151389

OPENEYE_Name ~{S}-[(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl] (2~{S})-2-methylbutanethioate

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

Canonical_SMILES CC[C@@H](C(=O)SCC[C@@H](CCCCC(=O)N)S)C

InChI 1/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/f/h14H2

InChI_3D 1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/t10-,11+/m0/s1

AuxInfo 1/1/N:3,4,6,8,7,9,5,10,11,12,13,1,2,14,15,16,17,18/F:m/rA:43cCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s7;s8;;s10;s2s4s6;s9s10;s1;d1;d2;s13;s2s11;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s17;/rC:;-5,-6.9282,0;-3.7679,-8.7942,0;-6.366,-7.2942,0;-.5,-.866,0;-4.634,-8.2942,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-5.5,-7.7942,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-5.5,-6.0622,0;-3.366,-3.8301,0;-4,-6.9282,0;-4.0179,-9.2272,0;-3.5179,-8.3612,0;-3.3349,-9.0442,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-6.799,-7.0442,0;-.933,-.616,0;-.067,-1.116,0;-4.384,-7.8612,0;-4.884,-8.7272,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-5.75,-8.2272,0;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-3.366,-3.3301,0;

Duplicates ChEBI28692_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28692_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28692_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28692_s0.sdf

Formula	C₁₃H₂₅NO₂S₂
MW	291.47
InChIKey	UFNCWFSSEGPJNL-YGPBECBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.7268
PSA	124.26
MR	83.2324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.13918
PM7_Total_Energy_ev	-3066.4511
PM7_Electronic_Energy_ev	-20413.81937
PM7_Dipole_Debye	3.13977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	347.78
PM7_COSMO_Volue_cubic_ang	378.62
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	2.686703570151389
OPENEYE_Name	~{S}-[(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl] (2~{S})-2-methylbutanethioate
SMILES	C(=O)(CCCCC(CCSC(=O)C(C)CC)S)N
Canonical_SMILES	CC[C@@H](C(=O)SCC[C@@H](CCCCC(=O)N)S)C
InChI	1/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/f/h14H2
InChI_3D	1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/t10-,11+/m0/s1
AuxInfo	1/1/N:3,4,6,8,7,9,5,10,11,12,13,1,2,14,15,16,17,18/F:m/rA:43cCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s7;s8;;s10;s2s4s6;s9s10;s1;d1;d2;s13;s2s11;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s17;/rC:;-5,-6.9282,0;-3.7679,-8.7942,0;-6.366,-7.2942,0;-.5,-.866,0;-4.634,-8.2942,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3,-5.1962,0;-3.5,-6.0622,0;-5.5,-7.7942,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-5.5,-6.0622,0;-3.366,-3.8301,0;-4,-6.9282,0;-4.0179,-9.2272,0;-3.5179,-8.3612,0;-3.3349,-9.0442,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-6.799,-7.0442,0;-.933,-.616,0;-.067,-1.116,0;-4.384,-7.8612,0;-4.884,-8.7272,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-5.75,-8.2272,0;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-3.366,-3.3301,0;
Duplicates	ChEBI28692_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28692_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28692_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28692_s0.sdf