CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4947_p7 (2074)

Formula C₅H₁₂NS₃

MW 182.34

InChIKey DNVLJEWNNDHELH-NPXLCDDANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

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 1.96

logP 0.5427

PSA 80.34

MR 50.9617

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.41119

PM7_Total_Energy_ev -1485.95261

PM7_Electronic_Energy_ev -7986.77958

PM7_Dipole_Debye 12.22643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.056

PM7_LUMO_Energy_ev -4.693

PM7_COSMO_Area_square_ang 195.47

PM7_COSMO_Volue_cubic_ang 213.65

PM7_Electron_Affinity_ev 4.693

PM7_Ionization_Energy_ev 12.056

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -8.3745

PM7_Electronigativity_ev 8.3745

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 9.524955894336548

OPENEYE_Name dimethyl(trithian-5-yl)ammonium

SMILES C1C(CSSS1)[NH+](C)C

Canonical_SMILES C[NH+](C1CSSSC1)C

InChI 1/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3/p+1/fC5H12NS3/h6H/q+1

InChI_3D 1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3/p+1

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,9/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:21nCCCCCN+SSSHHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2;s7s8;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;/rC:-.8675,-.5077,0;.8675,-.5077,0;;-.3627,1.9827,0;-1.7718,2.1031,0;-1.1275,1.3384,0;-.8675,-1.5129,0;.8675,-1.5129,0;0,-2.0104,0;-1.3597,-.5955,0;-1.0404,-.0385,0;1.0404,-.0385,0;1.3597,-.5955,0;.3221,.3824,0;-.6849,2.365,0;-.0406,1.6003,0;.0197,2.3048,0;-2.1542,1.781,0;-1.3894,2.4253,0;-2.094,2.4855,0;-1.5099,1.0162,0;

Duplicates ChEBI4947_p7;ChEBI133552;ChEBI133553_m1_p7;ChEBI133554_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p7.sdf

Formula	C₅H₁₂NS₃
MW	182.34
InChIKey	DNVLJEWNNDHELH-NPXLCDDANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
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	1.96
logP	0.5427
PSA	80.34
MR	50.9617
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.41119
PM7_Total_Energy_ev	-1485.95261
PM7_Electronic_Energy_ev	-7986.77958
PM7_Dipole_Debye	12.22643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.056
PM7_LUMO_Energy_ev	-4.693
PM7_COSMO_Area_square_ang	195.47
PM7_COSMO_Volue_cubic_ang	213.65
PM7_Electron_Affinity_ev	4.693
PM7_Ionization_Energy_ev	12.056
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-8.3745
PM7_Electronigativity_ev	8.3745
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	9.524955894336548
OPENEYE_Name	dimethyl(trithian-5-yl)ammonium
SMILES	C1C(CSSS1)[NH+](C)C
Canonical_SMILES	C[NH+](C1CSSSC1)C
InChI	1/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3/p+1/fC5H12NS3/h6H/q+1
InChI_3D	1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3/p+1
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,9/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:21nCCCCCN+SSSHHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2;s7s8;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;/rC:-.8675,-.5077,0;.8675,-.5077,0;;-.3627,1.9827,0;-1.7718,2.1031,0;-1.1275,1.3384,0;-.8675,-1.5129,0;.8675,-1.5129,0;0,-2.0104,0;-1.3597,-.5955,0;-1.0404,-.0385,0;1.0404,-.0385,0;1.3597,-.5955,0;.3221,.3824,0;-.6849,2.365,0;-.0406,1.6003,0;.0197,2.3048,0;-2.1542,1.781,0;-1.3894,2.4253,0;-2.094,2.4855,0;-1.5099,1.0162,0;
Duplicates	ChEBI4947_p7;ChEBI133552;ChEBI133553_m1_p7;ChEBI133554_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p7.sdf