CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2277_p0 (523)

Formula C₅H₁₁NS₅

MW 245.45

InChIKey KKJUPNGICOCCDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.2562

PSA 129.74

MR 64.886

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.3835

PM7_Total_Energy_ev -1833.14949

PM7_Electronic_Energy_ev -10284.7008

PM7_Dipole_Debye 4.04342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -1.754

PM7_COSMO_Area_square_ang 228.34

PM7_COSMO_Volue_cubic_ang 265.3

PM7_Electron_Affinity_ev 1.754

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 7.026

PM7_Global_Hardness_ev 3.513

PM7_Global_Softness_ev 0.2846569883290635

PM7_Chemical_Potential_ev -5.267

PM7_Electronigativity_ev 5.267

PM7_Back_Donation_Energy_ev -0.87825

PM7_Electrophilicity_ev 3.9483758895530885

OPENEYE_Name ~{N},~{N}-dimethylpentathiocan-7-amine

SMILES C1C(CSSSSS1)N(C)C

Canonical_SMILES CN(C1CSSSSSC1)C

InChI 1/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3

InChI_3D 1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:4,5,1,2,3,6,7,8,9,10,11/E:(1,2)(3,4)(7,8)(9,10)/rA:22nCCCCCNSSSSSHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2;s7;s8;s9s10;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:-.7108,.7106,0;-.0103,-.9999,0;;1.8801,1.5093,0;.383,2.3803,0;.8801,1.5126,0;-1.7158,.7106,0;-.7209,-1.7156,0;-2.4316,0,0;-1.7259,-1.7156,0;-2.4366,-1.005,0;-.8402,1.1936,0;-.2778,.9606,0;.4734,-.8732,0;.2392,-1.4332,0;.4821,-.1327,0;1.8784,1.0093,0;1.8817,2.0093,0;2.38,1.5076,0;.8168,2.6289,0;-.0509,2.1318,0;.1344,2.8141,0;

Duplicates ChEBI2277_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p0.sdf

Formula	C₅H₁₁NS₅
MW	245.45
InChIKey	KKJUPNGICOCCDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.2562
PSA	129.74
MR	64.886
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.3835
PM7_Total_Energy_ev	-1833.14949
PM7_Electronic_Energy_ev	-10284.7008
PM7_Dipole_Debye	4.04342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-1.754
PM7_COSMO_Area_square_ang	228.34
PM7_COSMO_Volue_cubic_ang	265.3
PM7_Electron_Affinity_ev	1.754
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	7.026
PM7_Global_Hardness_ev	3.513
PM7_Global_Softness_ev	0.2846569883290635
PM7_Chemical_Potential_ev	-5.267
PM7_Electronigativity_ev	5.267
PM7_Back_Donation_Energy_ev	-0.87825
PM7_Electrophilicity_ev	3.9483758895530885
OPENEYE_Name	~{N},~{N}-dimethylpentathiocan-7-amine
SMILES	C1C(CSSSSS1)N(C)C
Canonical_SMILES	CN(C1CSSSSSC1)C
InChI	1/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3
InChI_3D	1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7,8,9,10,11/E:(1,2)(3,4)(7,8)(9,10)/rA:22nCCCCCNSSSSSHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2;s7;s8;s9s10;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:-.7108,.7106,0;-.0103,-.9999,0;;1.8801,1.5093,0;.383,2.3803,0;.8801,1.5126,0;-1.7158,.7106,0;-.7209,-1.7156,0;-2.4316,0,0;-1.7259,-1.7156,0;-2.4366,-1.005,0;-.8402,1.1936,0;-.2778,.9606,0;.4734,-.8732,0;.2392,-1.4332,0;.4821,-.1327,0;1.8784,1.0093,0;1.8817,2.0093,0;2.38,1.5076,0;.8168,2.6289,0;-.0509,2.1318,0;.1344,2.8141,0;
Duplicates	ChEBI2277_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p0.sdf