CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08120 (7669)

Formula C₈H₁₇NOS₂

MW 207.35

InChIKey VLYUGYAKYZETRF-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.3507

PSA 120.69

MR 59.3354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.52269

PM7_Total_Energy_ev -2048.45072

PM7_Electronic_Energy_ev -11450.3582

PM7_Dipole_Debye 1.80039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 254.52

PM7_COSMO_Volue_cubic_ang 266.04

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.481479398012858

OPENEYE_Name (6~{R})-6,8-bis(sulfanyl)octanamide

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

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

InChI 1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1

AuxInfo 1/1/N:4,3,5,2,6,7,8,1,9,10,11,12/F:m/rA:29cCCCCCCCCNOSSHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s5s6;s1;d1;s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s12;/rC:;-.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;-4,-6.9282,0;-1.634,-4.8301,0;-.067,-1.116,0;-.933,-.616,0;-.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;-3.75,-7.3612,0;-1.201,-4.5801,0;

Duplicates DB08120

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08120.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08120.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08120.sdf

Formula	C₈H₁₇NOS₂
MW	207.35
InChIKey	VLYUGYAKYZETRF-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.3507
PSA	120.69
MR	59.3354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.52269
PM7_Total_Energy_ev	-2048.45072
PM7_Electronic_Energy_ev	-11450.3582
PM7_Dipole_Debye	1.80039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	254.52
PM7_COSMO_Volue_cubic_ang	266.04
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.481479398012858
OPENEYE_Name	(6~{R})-6,8-bis(sulfanyl)octanamide
SMILES	C(=O)(CCCCC(CCS)S)N
Canonical_SMILES	SCC[C@@H](CCCCC(=O)N)S
InChI	1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1
AuxInfo	1/1/N:4,3,5,2,6,7,8,1,9,10,11,12/F:m/rA:29cCCCCCCCCNOSSHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s5s6;s1;d1;s7;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s12;/rC:;-.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;-4,-6.9282,0;-1.634,-4.8301,0;-.067,-1.116,0;-.933,-.616,0;-.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;-3.75,-7.3612,0;-1.201,-4.5801,0;
Duplicates	DB08120
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08120.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08120.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08120.sdf