CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27462_s0 (7617)

Formula C₁₃H₂₅NO₂S₂

MW 291.47

InChIKey KMUSXGCRMMQDBP-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 1

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 2.95

logP 3.7268

PSA 124.26

MR 83.2324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.28691

PM7_Total_Energy_ev -3066.46601

PM7_Electronic_Energy_ev -20239.82672

PM7_Dipole_Debye 3.27072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 350.9

PM7_COSMO_Volue_cubic_ang 379.5

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.734780348377828

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

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

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

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

InChI_3D 1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/t11-/m1/s1

AuxInfo 1/1/N:3,4,8,7,9,5,10,11,6,12,13,1,2,14,15,16,17,18/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;;s10;s3s4s6;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:;-5.8301,.9019,0;-7.0622,2.7679,0;-8.4282,2.4019,0;-.5,-.866,0;-6.6962,1.4019,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-4.0981,-1.0981,0;-4.9641,-.5981,0;-7.5622,1.9019,0;-3.2321,-1.5981,0;-.5,.866,0;1,0,0;-4.9641,1.4019,0;-2.7321,-.7321,0;-5.8301,-.0981,0;-6.6292,2.5179,0;-7.4952,3.0179,0;-6.8122,3.201,0;-8.1782,2.8349,0;-8.6782,1.9689,0;-8.8612,2.6519,0;-.067,-1.116,0;-.933,-.616,0;-6.4462,1.8349,0;-6.9462,.9689,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-4.3481,-1.5311,0;-3.8481,-.6651,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-7.8122,1.4689,0;-3.4821,-2.0311,0;-.25,1.299,0;-1,.866,0;-2.2321,-.7321,0;

Duplicates ChEBI27462_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27462_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27462_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27462_s0.sdf

Formula	C₁₃H₂₅NO₂S₂
MW	291.47
InChIKey	KMUSXGCRMMQDBP-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	1
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	2.95
logP	3.7268
PSA	124.26
MR	83.2324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.28691
PM7_Total_Energy_ev	-3066.46601
PM7_Electronic_Energy_ev	-20239.82672
PM7_Dipole_Debye	3.27072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	350.9
PM7_COSMO_Volue_cubic_ang	379.5
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.734780348377828
OPENEYE_Name	~{S}-[(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl] 3-methylbutanethioate
SMILES	C(=O)(CCCCC(CCSC(=O)CC(C)C)S)N
Canonical_SMILES	S[C@@H](CCSC(=O)CC(C)C)CCCCC(=O)N
InChI	1/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/f/h14H2
InChI_3D	1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/t11-/m1/s1
AuxInfo	1/1/N:3,4,8,7,9,5,10,11,6,12,13,1,2,14,15,16,17,18/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;;s10;s3s4s6;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:;-5.8301,.9019,0;-7.0622,2.7679,0;-8.4282,2.4019,0;-.5,-.866,0;-6.6962,1.4019,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-4.0981,-1.0981,0;-4.9641,-.5981,0;-7.5622,1.9019,0;-3.2321,-1.5981,0;-.5,.866,0;1,0,0;-4.9641,1.4019,0;-2.7321,-.7321,0;-5.8301,-.0981,0;-6.6292,2.5179,0;-7.4952,3.0179,0;-6.8122,3.201,0;-8.1782,2.8349,0;-8.6782,1.9689,0;-8.8612,2.6519,0;-.067,-1.116,0;-.933,-.616,0;-6.4462,1.8349,0;-6.9462,.9689,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-4.3481,-1.5311,0;-3.8481,-.6651,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-7.8122,1.4689,0;-3.4821,-2.0311,0;-.25,1.299,0;-1,.866,0;-2.2321,-.7321,0;
Duplicates	ChEBI27462_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27462_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27462_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27462_s0.sdf