CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182977 (97865)

Formula C₇H₁₄O₂S

MW 162.25

InChIKey HEZWKNVLHZGPOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.648

PSA 65.1

MR 45.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.60667

PM7_Total_Energy_ev -1817.16582

PM7_Electronic_Energy_ev -9307.39117

PM7_Dipole_Debye 3.63864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 205.96

PM7_COSMO_Volue_cubic_ang 211.71

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.4934927789424646

OPENEYE_Name (3-methyl-3-sulfanyl-butyl) acetate

SMILES C(=O)(C)OCCC(C)(C)S

Canonical_SMILES CC(=O)OCCC(S)(C)C

InChI 1/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3

InChI_3D 1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10/E:(2,3)/rA:24nCCCCCCCOOSHHHHHHHHHHHHHH/rB:s1;;;;s5;s3s4s5;d1;s1s6;s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s10;/rC:;-.5,-.866,0;-3.5,1.866,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-3.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.933,-.384,0;

Duplicates ChEBI182977

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182977.sdf

Formula	C₇H₁₄O₂S
MW	162.25
InChIKey	HEZWKNVLHZGPOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.648
PSA	65.1
MR	45.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.60667
PM7_Total_Energy_ev	-1817.16582
PM7_Electronic_Energy_ev	-9307.39117
PM7_Dipole_Debye	3.63864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	205.96
PM7_COSMO_Volue_cubic_ang	211.71
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.4934927789424646
OPENEYE_Name	(3-methyl-3-sulfanyl-butyl) acetate
SMILES	C(=O)(C)OCCC(C)(C)S
Canonical_SMILES	CC(=O)OCCC(S)(C)C
InChI	1/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3
InChI_3D	1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10/E:(2,3)/rA:24nCCCCCCCOOSHHHHHHHHHHHHHH/rB:s1;;;;s5;s3s4s5;d1;s1s6;s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s10;/rC:;-.5,-.866,0;-3.5,1.866,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-3.5,-.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.933,-.384,0;
Duplicates	ChEBI182977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182977.sdf