CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50623_s0 (14460)

Formula C₁₀H₁₉NO₂S₂

MW 249.39

InChIKey WXCOTNFMLYTGPZ-QMLCPYSLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

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 1.84

logP 2.7006

PSA 124.26

MR 68.8114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.51395

PM7_Total_Energy_ev -2616.60991

PM7_Electronic_Energy_ev -15398.84709

PM7_Dipole_Debye 3.18797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 296.16

PM7_COSMO_Volue_cubic_ang 313.36

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.7761099112071035

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

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

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

InChI 1/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/f/h11H2

InChI_3D 1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/t9-/m1/s1

AuxInfo 1/1/N:3,6,5,7,4,8,9,2,10,1,11,13,12,14,15/F:m/rA:34cCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s5;s6;;s8;s7s8;s1;d1;d2;s10;s2s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;/rC:;-5,-6.9282,0;-5.5,-7.7942,0;-.5,-.866,0;-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;-5.5,-6.0622,0;-3.366,-3.8301,0;-4,-6.9282,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-5.75,-8.2272,0;-.933,-.616,0;-.067,-1.116,0;-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;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-3.366,-3.3301,0;

Duplicates ChEBI50623_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50623_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50623_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50623_s0.sdf

Formula	C₁₀H₁₉NO₂S₂
MW	249.39
InChIKey	WXCOTNFMLYTGPZ-QMLCPYSLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
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	1.84
logP	2.7006
PSA	124.26
MR	68.8114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.51395
PM7_Total_Energy_ev	-2616.60991
PM7_Electronic_Energy_ev	-15398.84709
PM7_Dipole_Debye	3.18797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	296.16
PM7_COSMO_Volue_cubic_ang	313.36
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.7761099112071035
OPENEYE_Name	~{S}-[(3~{R})-8-amino-8-oxo-3-sulfanyl-octyl] ethanethioate
SMILES	C(=O)(CCCCC(CCSC(=O)C)S)N
Canonical_SMILES	S[C@@H](CCSC(=O)C)CCCCC(=O)N
InChI	1/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/f/h11H2
InChI_3D	1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/t9-/m1/s1
AuxInfo	1/1/N:3,6,5,7,4,8,9,2,10,1,11,13,12,14,15/F:m/rA:34cCCCCCCCCCCNOOSSHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s5;s6;;s8;s7s8;s1;d1;d2;s10;s2s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;/rC:;-5,-6.9282,0;-5.5,-7.7942,0;-.5,-.866,0;-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;-5.5,-6.0622,0;-3.366,-3.8301,0;-4,-6.9282,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-5.75,-8.2272,0;-.933,-.616,0;-.067,-1.116,0;-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;-2.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-3.366,-3.3301,0;
Duplicates	ChEBI50623_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50623_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50623_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50623_s0.sdf