CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17460_s0 (6398)

Formula C₈H₁₅NOS₂

MW 205.33

InChIKey FCCDDURTIIUXBY-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.8861

PSA 93.69

MR 56.5454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.80913

PM7_Total_Energy_ev -2021.43556

PM7_Electronic_Energy_ev -11101.86938

PM7_Dipole_Debye 3.00154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 240.79

PM7_COSMO_Volue_cubic_ang 250.3

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 2.846056181717605

OPENEYE_Name 5-[(3~{S})-dithiolan-3-yl]pentanamide

SMILES C(=O)(CCCCC1CCSS1)N

Canonical_SMILES NC(=O)CCCC[C@@H]1SSCC1

InChI 1/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1

AuxInfo 1/1/N:8,7,6,5,2,3,4,1,9,10,11,12/F:m/rA:27cCCCCCCCCNOSSHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s4;s5;s6s7;s1;d1;s3;s4s11;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-3.1886,5.9273,0;;1.0015,0,0;-.3065,.9518,0;-2.6874,5.062,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;-2.6898,6.7941,0;-4.1886,5.9259,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-3.12,4.8114,0;-2.2547,5.3127,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.1175,3.0808,0;-1.2522,3.582,0;-2.1898,6.7948,0;-2.9404,7.2267,0;

Duplicates ChEBI17460_s0;ChEBI83094

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17460_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17460_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17460_s0.sdf

Formula	C₈H₁₅NOS₂
MW	205.33
InChIKey	FCCDDURTIIUXBY-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.8861
PSA	93.69
MR	56.5454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.80913
PM7_Total_Energy_ev	-2021.43556
PM7_Electronic_Energy_ev	-11101.86938
PM7_Dipole_Debye	3.00154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	240.79
PM7_COSMO_Volue_cubic_ang	250.3
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	2.846056181717605
OPENEYE_Name	5-[(3~{S})-dithiolan-3-yl]pentanamide
SMILES	C(=O)(CCCCC1CCSS1)N
Canonical_SMILES	NC(=O)CCCC[C@@H]1SSCC1
InChI	1/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1
AuxInfo	1/1/N:8,7,6,5,2,3,4,1,9,10,11,12/F:m/rA:27cCCCCCCCCNOSSHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s4;s5;s6s7;s1;d1;s3;s4s11;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:-3.1886,5.9273,0;;1.0015,0,0;-.3065,.9518,0;-2.6874,5.062,0;-1.1837,2.4661,0;-2.1861,4.1967,0;-1.6849,3.3314,0;-2.6898,6.7941,0;-4.1886,5.9259,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-3.12,4.8114,0;-2.2547,5.3127,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.1175,3.0808,0;-1.2522,3.582,0;-2.1898,6.7948,0;-2.9404,7.2267,0;
Duplicates	ChEBI17460_s0;ChEBI83094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17460_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17460_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17460_s0.sdf