CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16696_p0 (5822)

Formula C₄H₁₁NS

MW 105.2

InChIKey KKYSBGWCYXYOHA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.3985

PSA 51.32

MR 31.6404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.44253

PM7_Total_Energy_ev -1002.96882

PM7_Electronic_Energy_ev -4261.26938

PM7_Dipole_Debye 1.70913

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev 0.093

PM7_COSMO_Area_square_ang 155.4

PM7_COSMO_Volue_cubic_ang 145.87

PM7_Electron_Affinity_ev -0.093

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -4.2255

PM7_Electronigativity_ev 4.2255

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 2.0672513893713096

OPENEYE_Name 3-methylsulfanylpropan-1-amine

SMILES CSCCCN

Canonical_SMILES CSCCCN

InChI 1/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3

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

AuxInfo 1/0/N:1,2,3,4,5,6/rA:17nCCCCNSHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;0,3,0;0,4,0;0,2,0;0,5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;.5,2,0;-.5,2,0;-.433,5.25,0;.433,5.25,0;

Duplicates ChEBI16696_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p0.sdf

Formula	C₄H₁₁NS
MW	105.2
InChIKey	KKYSBGWCYXYOHA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.3985
PSA	51.32
MR	31.6404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.44253
PM7_Total_Energy_ev	-1002.96882
PM7_Electronic_Energy_ev	-4261.26938
PM7_Dipole_Debye	1.70913
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	0.093
PM7_COSMO_Area_square_ang	155.4
PM7_COSMO_Volue_cubic_ang	145.87
PM7_Electron_Affinity_ev	-0.093
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-4.2255
PM7_Electronigativity_ev	4.2255
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	2.0672513893713096
OPENEYE_Name	3-methylsulfanylpropan-1-amine
SMILES	CSCCCN
Canonical_SMILES	CSCCCN
InChI	1/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3
InChI_3D	1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6/rA:17nCCCCNSHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;0,3,0;0,4,0;0,2,0;0,5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,3,0;-.5,3,0;-.5,4,0;.5,4,0;.5,2,0;-.5,2,0;-.433,5.25,0;.433,5.25,0;
Duplicates	ChEBI16696_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16696_p0.sdf