CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16807_s0 (5915)

Formula C₁₀H₁₉NO₂S₂

MW 249.39

InChIKey ARGXEXVCHMNAQU-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 -111.05017

PM7_Total_Energy_ev -2616.55529

PM7_Electronic_Energy_ev -15978.06756

PM7_Dipole_Debye 3.38942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 291.64

PM7_COSMO_Volue_cubic_ang 313.08

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.735837124411729

OPENEYE_Name ~{S}-[(1~{S})-6-amino-6-oxo-1-(2-sulfanylethyl)hexyl] ethanethioate

SMILES C(=O)(CCCCC(CCS)SC(=O)C)N

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

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

InChI_3D 1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/t9-/m0/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;s9;s2s10;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;/rC:;-1.634,-5.8301,0;-.7679,-6.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.366,-3.8301,0;-4.2321,-3.3301,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-2.5,-6.3301,0;-5.0981,-2.8301,0;-1.634,-4.8301,0;-.5179,-5.8971,0;-1.0179,-6.7631,0;-.3349,-6.5801,0;-.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;-3.616,-4.2631,0;-3.116,-3.3971,0;-3.9821,-2.8971,0;-4.4821,-3.7631,0;-2.75,-4.7631,0;-.25,1.299,0;-1,.866,0;-5.0981,-2.3301,0;

Duplicates ChEBI16807_s0;ChEBI83096

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16807_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16807_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16807_s0.sdf

Formula	C₁₀H₁₉NO₂S₂
MW	249.39
InChIKey	ARGXEXVCHMNAQU-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	-111.05017
PM7_Total_Energy_ev	-2616.55529
PM7_Electronic_Energy_ev	-15978.06756
PM7_Dipole_Debye	3.38942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	291.64
PM7_COSMO_Volue_cubic_ang	313.08
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.735837124411729
OPENEYE_Name	~{S}-[(1~{S})-6-amino-6-oxo-1-(2-sulfanylethyl)hexyl] ethanethioate
SMILES	C(=O)(CCCCC(CCS)SC(=O)C)N
Canonical_SMILES	SCC[C@@H](SC(=O)C)CCCCC(=O)N
InChI	1/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/f/h11H2
InChI_3D	1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/t9-/m0/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;s9;s2s10;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;/rC:;-1.634,-5.8301,0;-.7679,-6.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-3.366,-3.8301,0;-4.2321,-3.3301,0;-2.5,-4.3301,0;-.5,.866,0;1,0,0;-2.5,-6.3301,0;-5.0981,-2.8301,0;-1.634,-4.8301,0;-.5179,-5.8971,0;-1.0179,-6.7631,0;-.3349,-6.5801,0;-.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;-3.616,-4.2631,0;-3.116,-3.3971,0;-3.9821,-2.8971,0;-4.4821,-3.7631,0;-2.75,-4.7631,0;-.25,1.299,0;-1,.866,0;-5.0981,-2.3301,0;
Duplicates	ChEBI16807_s0;ChEBI83096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16807_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16807_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16807_s0.sdf