CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192395_p0 (106018)

Formula C₅H₁₃NS

MW 119.22

InChIKey DFOFJJHACXCMCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 7

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 1.02

logP 1.7886

PSA 51.32

MR 36.4474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.49393

PM7_Total_Energy_ev -1152.97112

PM7_Electronic_Energy_ev -5377.80132

PM7_Dipole_Debye 1.97369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev 0.146

PM7_COSMO_Area_square_ang 174.33

PM7_COSMO_Volue_cubic_ang 168.02

PM7_Electron_Affinity_ev -0.146

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.19

PM7_Electronigativity_ev 4.19

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.0244580258302585

OPENEYE_Name 4-methylsulfanylbutan-1-amine

SMILES CSCCCCN

Canonical_SMILES CSCCCCN

InChI 1/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3

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

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:20nCCCCCNSHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;0,4,0;0,3,0;0,5,0;0,2,0;0,6,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;.5,4,0;.5,3,0;-.5,3,0;-.5,5,0;.5,5,0;.5,2,0;-.5,2,0;-.433,6.25,0;.433,6.25,0;

Duplicates ChEBI192395_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p0.sdf

Formula	C₅H₁₃NS
MW	119.22
InChIKey	DFOFJJHACXCMCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	7
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	1.02
logP	1.7886
PSA	51.32
MR	36.4474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.49393
PM7_Total_Energy_ev	-1152.97112
PM7_Electronic_Energy_ev	-5377.80132
PM7_Dipole_Debye	1.97369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	0.146
PM7_COSMO_Area_square_ang	174.33
PM7_COSMO_Volue_cubic_ang	168.02
PM7_Electron_Affinity_ev	-0.146
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.19
PM7_Electronigativity_ev	4.19
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.0244580258302585
OPENEYE_Name	4-methylsulfanylbutan-1-amine
SMILES	CSCCCCN
Canonical_SMILES	CSCCCCN
InChI	1/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3
InChI_3D	1S/C5H13NS/c1-7-5-3-2-4-6/h2-6H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:20nCCCCCNSHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;0,4,0;0,3,0;0,5,0;0,2,0;0,6,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,4,0;.5,4,0;.5,3,0;-.5,3,0;-.5,5,0;.5,5,0;.5,2,0;-.5,2,0;-.433,6.25,0;.433,6.25,0;
Duplicates	ChEBI192395_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192395_p0.sdf