CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49019 (14158)

Formula C₄H₁₀OS

MW 106.18

InChIKey CZUGFKJYCPYHHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 0.7318

PSA 45.53

MR 30.0948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.52901

PM7_Total_Energy_ev -1098.5749

PM7_Electronic_Energy_ev -4398.03927

PM7_Dipole_Debye 2.43859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 150.37

PM7_COSMO_Volue_cubic_ang 141.39

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 2.0401695985696158

OPENEYE_Name 3-methylsulfanylpropan-1-ol

SMILES CSCCCO

Canonical_SMILES CSCCCO

InChI 1/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3

InChI_3D 1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6/rA:16nCCCCOSHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;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;

Duplicates ChEBI49019

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49019.sdf

Formula	C₄H₁₀OS
MW	106.18
InChIKey	CZUGFKJYCPYHHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	0.7318
PSA	45.53
MR	30.0948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.52901
PM7_Total_Energy_ev	-1098.5749
PM7_Electronic_Energy_ev	-4398.03927
PM7_Dipole_Debye	2.43859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	150.37
PM7_COSMO_Volue_cubic_ang	141.39
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	2.0401695985696158
OPENEYE_Name	3-methylsulfanylpropan-1-ol
SMILES	CSCCCO
Canonical_SMILES	CSCCCO
InChI	1/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
InChI_3D	1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6/rA:16nCCCCOSHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s1;s1;s2;s2;s3;s3;s4;s4;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;
Duplicates	ChEBI49019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49019.sdf