CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193944_s0 (107285)

Formula C₄H₁₀OS

MW 106.18

InChIKey MJQWABQELVFQJL-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 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 0.6855

PSA 59.03

MR 30.4328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.56487

PM7_Total_Energy_ev -1098.79198

PM7_Electronic_Energy_ev -4606.07259

PM7_Dipole_Debye 2.89032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 144.08

PM7_COSMO_Volue_cubic_ang 141.24

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 2.2488436882482854

OPENEYE_Name (2~{S},3~{R})-3-sulfanylbutan-2-ol

SMILES CC(C(C)S)O

Canonical_SMILES C[C@H]([C@@H](O)C)S

InChI 1/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3

InChI_3D 1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:16cCCCCOSHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s4;s5;s6;/rC:;0,3,0;0,1,0;0,2,0;-1,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;.5,1,0;-.5,2,0;-1.25,.567,0;1.25,2.433,0;

Duplicates ChEBI193944_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193944_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193944_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193944_s0.sdf

Formula	C₄H₁₀OS
MW	106.18
InChIKey	MJQWABQELVFQJL-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	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	0.6855
PSA	59.03
MR	30.4328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.56487
PM7_Total_Energy_ev	-1098.79198
PM7_Electronic_Energy_ev	-4606.07259
PM7_Dipole_Debye	2.89032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	144.08
PM7_COSMO_Volue_cubic_ang	141.24
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	2.2488436882482854
OPENEYE_Name	(2~{S},3~{R})-3-sulfanylbutan-2-ol
SMILES	CC(C(C)S)O
Canonical_SMILES	C[C@H]([C@@H](O)C)S
InChI	1/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3
InChI_3D	1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:16cCCCCOSHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s4;s5;s6;/rC:;0,3,0;0,1,0;0,2,0;-1,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,3,0;.5,3,0;0,3.5,0;.5,1,0;-.5,2,0;-1.25,.567,0;1.25,2.433,0;
Duplicates	ChEBI193944_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193944_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193944_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193944_s0.sdf