CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16696_p7 (5823)

Formula C₄H₁₂NS

MW 106.21

InChIKey KKYSBGWCYXYOHA-SWYSHKSFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP -0.0186

PSA 52.94

MR 32.8981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.3155

PM7_Total_Energy_ev -1009.67019

PM7_Electronic_Energy_ev -4439.99641

PM7_Dipole_Debye 14.24597

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.405

PM7_LUMO_Energy_ev -4.157

PM7_COSMO_Area_square_ang 158.28

PM7_COSMO_Volue_cubic_ang 148.1

PM7_Electron_Affinity_ev 4.157

PM7_Ionization_Energy_ev 11.405

PM7_Energy_Gap_ev 7.248

PM7_Global_Hardness_ev 3.624

PM7_Global_Softness_ev 0.27593818984547464

PM7_Chemical_Potential_ev -7.781

PM7_Electronigativity_ev 7.781

PM7_Back_Donation_Energy_ev -0.906

PM7_Electrophilicity_ev 8.353195502207505

OPENEYE_Name 3-methylsulfanylpropylammonium

SMILES CSCCC[NH3+]

Canonical_SMILES CSCCC[NH3+]

InChI 1/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1/fC4H12NS/h5H/q+1

InChI_3D 1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:18nCCCCN+SHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;0,3,0;-1,3,0;0,2,0;-2,3,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;0,3.5,0;-1,2.5,0;-1,3.5,0;.5,2,0;-.5,2,0;-2,2.5,0;-2,3.5,0;-2.5,3,0;

Duplicates ChEBI16696_p7;ChEBI57866

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p7.sdf

Formula	C₄H₁₂NS
MW	106.21
InChIKey	KKYSBGWCYXYOHA-SWYSHKSFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	-0.0186
PSA	52.94
MR	32.8981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.3155
PM7_Total_Energy_ev	-1009.67019
PM7_Electronic_Energy_ev	-4439.99641
PM7_Dipole_Debye	14.24597
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.405
PM7_LUMO_Energy_ev	-4.157
PM7_COSMO_Area_square_ang	158.28
PM7_COSMO_Volue_cubic_ang	148.1
PM7_Electron_Affinity_ev	4.157
PM7_Ionization_Energy_ev	11.405
PM7_Energy_Gap_ev	7.248
PM7_Global_Hardness_ev	3.624
PM7_Global_Softness_ev	0.27593818984547464
PM7_Chemical_Potential_ev	-7.781
PM7_Electronigativity_ev	7.781
PM7_Back_Donation_Energy_ev	-0.906
PM7_Electrophilicity_ev	8.353195502207505
OPENEYE_Name	3-methylsulfanylpropylammonium
SMILES	CSCCC[NH3+]
Canonical_SMILES	CSCCC[NH3+]
InChI	1/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1/fC4H12NS/h5H/q+1
InChI_3D	1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:18nCCCCN+SHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;0,3,0;-1,3,0;0,2,0;-2,3,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;0,3.5,0;-1,2.5,0;-1,3.5,0;.5,2,0;-.5,2,0;-2,2.5,0;-2,3.5,0;-2.5,3,0;
Duplicates	ChEBI16696_p7;ChEBI57866
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p7.sdf