CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183057 (97936)

Formula C₃H₆OS

MW 90.14

InChIKey MJPOWQTYEJVYKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 5

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 0.5

logP 1.7262

PSA 45.53

MR 25.2238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.07147

PM7_Total_Energy_ev -920.94238

PM7_Electronic_Energy_ev -3009.36578

PM7_Dipole_Debye 2.26036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.284

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 127.1

PM7_COSMO_Volue_cubic_ang 112.39

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 8.284

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -4.278

PM7_Electronigativity_ev 4.278

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 2.284234148776835

OPENEYE_Name (~{E})-1-hydroxysulfanylprop-1-ene

SMILES C(=CSO)C

Canonical_SMILES C/C=C/SO

InChI 1/C3H6OS/c1-2-3-5-4/h2-4H,1H3

InChI_3D 1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+

AuxInfo 1/0/N:3,1,2,4,5/rA:11nCCCOSHHHHHH/rB:w1;s1;;s2s4;s1;s2;s3;s3;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.25,-3.0311,0;

Duplicates ChEBI183057

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183057.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183057.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183057.sdf

Formula	C₃H₆OS
MW	90.14
InChIKey	MJPOWQTYEJVYKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	5
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	0.5
logP	1.7262
PSA	45.53
MR	25.2238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.07147
PM7_Total_Energy_ev	-920.94238
PM7_Electronic_Energy_ev	-3009.36578
PM7_Dipole_Debye	2.26036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.284
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	127.1
PM7_COSMO_Volue_cubic_ang	112.39
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	8.284
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-4.278
PM7_Electronigativity_ev	4.278
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	2.284234148776835
OPENEYE_Name	(~{E})-1-hydroxysulfanylprop-1-ene
SMILES	C(=CSO)C
Canonical_SMILES	C/C=C/SO
InChI	1/C3H6OS/c1-2-3-5-4/h2-4H,1H3
InChI_3D	1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+
AuxInfo	1/0/N:3,1,2,4,5/rA:11nCCCOSHHHHHH/rB:w1;s1;;s2s4;s1;s2;s3;s3;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.25,-3.0311,0;
Duplicates	ChEBI183057
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183057.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183057.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183057.sdf