CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2277_p7 (524)

Formula C₅H₁₂NS₅

MW 246.46

InChIKey KKJUPNGICOCCDW-ILTGTVKDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 1.8391

PSA 130.94

MR 66.1437

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.38274

PM7_Total_Energy_ev -1839.83169

PM7_Electronic_Energy_ev -10641.31965

PM7_Dipole_Debye 13.51923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.121

PM7_LUMO_Energy_ev -5.007

PM7_COSMO_Area_square_ang 228.65

PM7_COSMO_Volue_cubic_ang 269.44

PM7_Electron_Affinity_ev 5.007

PM7_Ionization_Energy_ev 12.121

PM7_Energy_Gap_ev 7.114

PM7_Global_Hardness_ev 3.557

PM7_Global_Softness_ev 0.281135788585887

PM7_Chemical_Potential_ev -8.564

PM7_Electronigativity_ev 8.564

PM7_Back_Donation_Energy_ev -0.88925

PM7_Electrophilicity_ev 10.309543997750914

OPENEYE_Name dimethyl(pentathiocan-7-yl)ammonium

SMILES C1C(CSSSSS1)[NH+](C)C

Canonical_SMILES C[NH+](C1CSSSSSC1)C

InChI 1/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3/p+1/fC5H12NS5/h6H/q+1

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

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,9,10,11/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:23nCCCCCN+SSSSSHHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2;s7;s8;s9s10;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;/rC:-.7108,.7106,0;-.0103,-.9999,0;;1.3829,2.377,0;1.7444,1.0097,0;.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;.9508,2.6284,0;1.8151,2.1255,0;1.6344,2.8091,0;1.9959,1.4419,0;2.1766,.7583,0;1.493,.5775,0;.4479,1.7641,0;

Duplicates ChEBI2277_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p7.sdf

Formula	C₅H₁₂NS₅
MW	246.46
InChIKey	KKJUPNGICOCCDW-ILTGTVKDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	1.8391
PSA	130.94
MR	66.1437
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.38274
PM7_Total_Energy_ev	-1839.83169
PM7_Electronic_Energy_ev	-10641.31965
PM7_Dipole_Debye	13.51923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.121
PM7_LUMO_Energy_ev	-5.007
PM7_COSMO_Area_square_ang	228.65
PM7_COSMO_Volue_cubic_ang	269.44
PM7_Electron_Affinity_ev	5.007
PM7_Ionization_Energy_ev	12.121
PM7_Energy_Gap_ev	7.114
PM7_Global_Hardness_ev	3.557
PM7_Global_Softness_ev	0.281135788585887
PM7_Chemical_Potential_ev	-8.564
PM7_Electronigativity_ev	8.564
PM7_Back_Donation_Energy_ev	-0.88925
PM7_Electrophilicity_ev	10.309543997750914
OPENEYE_Name	dimethyl(pentathiocan-7-yl)ammonium
SMILES	C1C(CSSSSS1)[NH+](C)C
Canonical_SMILES	C[NH+](C1CSSSSSC1)C
InChI	1/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3/p+1/fC5H12NS5/h6H/q+1
InChI_3D	1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3/p+1
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,9,10,11/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:23nCCCCCN+SSSSSHHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2;s7;s8;s9s10;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;/rC:-.7108,.7106,0;-.0103,-.9999,0;;1.3829,2.377,0;1.7444,1.0097,0;.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;.9508,2.6284,0;1.8151,2.1255,0;1.6344,2.8091,0;1.9959,1.4419,0;2.1766,.7583,0;1.493,.5775,0;.4479,1.7641,0;
Duplicates	ChEBI2277_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2277_p7.sdf