CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49017 (14157)

Formula C₄H₈OS

MW 104.17

InChIKey CLUWOWRTHNNBBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 0.9384

PSA 42.37

MR 29.133

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.57654

PM7_Total_Energy_ev -1071.23026

PM7_Electronic_Energy_ev -4066.85862

PM7_Dipole_Debye 2.92307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev 0.025

PM7_COSMO_Area_square_ang 143.28

PM7_COSMO_Volue_cubic_ang 134.89

PM7_Electron_Affinity_ev -0.025

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.31

PM7_Electronigativity_ev 4.31

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 2.1425720876585927

OPENEYE_Name 3-methylsulfanylpropanal

SMILES C(=O)CCSC

Canonical_SMILES CSCCC=O

InChI 1/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

InChI_3D 1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

AuxInfo 1/0/N:2,3,1,4,5,6/rA:14nCCCCOSHHHHHHHH/rB:;s1;s3;d1;s2s4;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1.5,-2.5981,0;-.25,.433,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;

Duplicates ChEBI49017

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49017.sdf

Formula	C₄H₈OS
MW	104.17
InChIKey	CLUWOWRTHNNBBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	0.9384
PSA	42.37
MR	29.133
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.57654
PM7_Total_Energy_ev	-1071.23026
PM7_Electronic_Energy_ev	-4066.85862
PM7_Dipole_Debye	2.92307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	0.025
PM7_COSMO_Area_square_ang	143.28
PM7_COSMO_Volue_cubic_ang	134.89
PM7_Electron_Affinity_ev	-0.025
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.31
PM7_Electronigativity_ev	4.31
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	2.1425720876585927
OPENEYE_Name	3-methylsulfanylpropanal
SMILES	C(=O)CCSC
Canonical_SMILES	CSCCC=O
InChI	1/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChI_3D	1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
AuxInfo	1/0/N:2,3,1,4,5,6/rA:14nCCCCOSHHHHHHHH/rB:;s1;s3;d1;s2s4;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1.5,-2.5981,0;-.25,.433,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;
Duplicates	ChEBI49017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49017.sdf