CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192395_p7 (106019)

Formula C₅H₁₄NS

MW 120.23

InChIKey DFOFJJHACXCMCO-NMFOATKONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 7

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 1.02

logP 0.3715

PSA 52.94

MR 37.7051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.8624

PM7_Total_Energy_ev -1159.6904

PM7_Electronic_Energy_ev -5559.23569

PM7_Dipole_Debye 18.10393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.96

PM7_LUMO_Energy_ev -4.121

PM7_COSMO_Area_square_ang 176.89

PM7_COSMO_Volue_cubic_ang 170.42

PM7_Electron_Affinity_ev 4.121

PM7_Ionization_Energy_ev 10.96

PM7_Energy_Gap_ev 6.839

PM7_Global_Hardness_ev 3.4195

PM7_Global_Softness_ev 0.29244041526538966

PM7_Chemical_Potential_ev -7.5405

PM7_Electronigativity_ev 7.5405

PM7_Back_Donation_Energy_ev -0.854875

PM7_Electrophilicity_ev 8.313955293171515

OPENEYE_Name 4-methylsulfanylbutylammonium

SMILES CSCCCC[NH3+]

Canonical_SMILES CSCCCC[NH3+]

InChI 1/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3/p+1/fC5H14NS/h6H/q+1

InChI_3D 1S/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:21nCCCCCN+SHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;0,4,0;0,3,0;-1,4,0;0,2,0;-2,4,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;0,4.5,0;.5,4,0;.5,3,0;-.5,3,0;-1,3.5,0;-1,4.5,0;.5,2,0;-.5,2,0;-2,3.5,0;-2,4.5,0;-2.5,4,0;

Duplicates ChEBI192395_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p7.sdf

Formula	C₅H₁₄NS
MW	120.23
InChIKey	DFOFJJHACXCMCO-NMFOATKONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	7
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	1.02
logP	0.3715
PSA	52.94
MR	37.7051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.8624
PM7_Total_Energy_ev	-1159.6904
PM7_Electronic_Energy_ev	-5559.23569
PM7_Dipole_Debye	18.10393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.96
PM7_LUMO_Energy_ev	-4.121
PM7_COSMO_Area_square_ang	176.89
PM7_COSMO_Volue_cubic_ang	170.42
PM7_Electron_Affinity_ev	4.121
PM7_Ionization_Energy_ev	10.96
PM7_Energy_Gap_ev	6.839
PM7_Global_Hardness_ev	3.4195
PM7_Global_Softness_ev	0.29244041526538966
PM7_Chemical_Potential_ev	-7.5405
PM7_Electronigativity_ev	7.5405
PM7_Back_Donation_Energy_ev	-0.854875
PM7_Electrophilicity_ev	8.313955293171515
OPENEYE_Name	4-methylsulfanylbutylammonium
SMILES	CSCCCC[NH3+]
Canonical_SMILES	CSCCCC[NH3+]
InChI	1/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3/p+1/fC5H14NS/h6H/q+1
InChI_3D	1S/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:21nCCCCCN+SHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;0,4,0;0,3,0;-1,4,0;0,2,0;-2,4,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;0,4.5,0;.5,4,0;.5,3,0;-.5,3,0;-1,3.5,0;-1,4.5,0;.5,2,0;-.5,2,0;-2,3.5,0;-2,4.5,0;-2.5,4,0;
Duplicates	ChEBI192395_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p7.sdf