CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183058 (97937)

Formula C₄H₈OS

MW 104.17

InChIKey NGMITSIERXESJI-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 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 0.86

logP 2.1163

PSA 45.53

MR 30.0308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.52313

PM7_Total_Energy_ev -1070.88009

PM7_Electronic_Energy_ev -3967.81947

PM7_Dipole_Debye 2.2034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 147.29

PM7_COSMO_Volue_cubic_ang 134.66

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 2.2774413580246913

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

SMILES C(=CSO)CC

Canonical_SMILES CC/C=C/SO

InChI 1/C4H8OS/c1-2-3-4-6-5/h3-5H,2H2,1H3

InChI_3D 1S/C4H8OS/c1-2-3-4-6-5/h3-5H,2H2,1H3/b4-3+

AuxInfo 1/0/N:3,4,1,2,5,6/rA:14nCCCCOSHHHHHHHH/rB:w1;;s1s3;;s2s5;s1;s2;s3;s3;s3;s4;s4;s5;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;-.25,-3.0311,0;

Duplicates ChEBI183058

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183058.sdf

Formula	C₄H₈OS
MW	104.17
InChIKey	NGMITSIERXESJI-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	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	0.86
logP	2.1163
PSA	45.53
MR	30.0308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.52313
PM7_Total_Energy_ev	-1070.88009
PM7_Electronic_Energy_ev	-3967.81947
PM7_Dipole_Debye	2.2034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	147.29
PM7_COSMO_Volue_cubic_ang	134.66
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	2.2774413580246913
OPENEYE_Name	(~{E})-1-hydroxysulfanylbut-1-ene
SMILES	C(=CSO)CC
Canonical_SMILES	CC/C=C/SO
InChI	1/C4H8OS/c1-2-3-4-6-5/h3-5H,2H2,1H3
InChI_3D	1S/C4H8OS/c1-2-3-4-6-5/h3-5H,2H2,1H3/b4-3+
AuxInfo	1/0/N:3,4,1,2,5,6/rA:14nCCCCOSHHHHHHHH/rB:w1;;s1s3;;s2s5;s1;s2;s3;s3;s3;s4;s4;s5;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-.5,-2.5981,0;0,-1.7321,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;-.25,-3.0311,0;
Duplicates	ChEBI183058
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183058.sdf