CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35058_s0 (11460)

Formula C₇H₁₂OS

MW 144.23

InChIKey PSYRIJIIQVMBLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

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 2.17

logP 2.0662

PSA 42.37

MR 41.18

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.17078

PM7_Total_Energy_ev -1494.55395

PM7_Electronic_Energy_ev -7757.97558

PM7_Dipole_Debye 4.3169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 174.2

PM7_COSMO_Volue_cubic_ang 185.1

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.7481923522595597

OPENEYE_Name (3~{S})-3-ethyl-3-methyl-tetrahydrothiophen-2-one

SMILES C1(=O)C(CCS1)(C)CC

Canonical_SMILES C[C@]1(CC)CCSC1=O

InChI 1/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3

InChI_3D 1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:6,5,7,2,3,1,4,8,9/rA:21cCCCCCCCOSHHHHHHHHHHHH/rB:;s2;s1s2;s4;;s4s6;d1;s1s3;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-.8201,-1.7406,0;-2.9585,-.4124,0;-1.98,-.2062,0;-2.2592,1.2604,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-.7683,-2.2379,0;-3.0616,.0769,0;-2.8554,-.9017,0;-3.4478,-.5155,0;-2.0831,.2831,0;-1.8769,-.6955,0;

Duplicates ChEBI35058_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35058_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35058_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35058_s0.sdf

Formula	C₇H₁₂OS
MW	144.23
InChIKey	PSYRIJIIQVMBLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
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	2.17
logP	2.0662
PSA	42.37
MR	41.18
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.17078
PM7_Total_Energy_ev	-1494.55395
PM7_Electronic_Energy_ev	-7757.97558
PM7_Dipole_Debye	4.3169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	174.2
PM7_COSMO_Volue_cubic_ang	185.1
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.7481923522595597
OPENEYE_Name	(3~{S})-3-ethyl-3-methyl-tetrahydrothiophen-2-one
SMILES	C1(=O)C(CCS1)(C)CC
Canonical_SMILES	C[C@]1(CC)CCSC1=O
InChI	1/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3
InChI_3D	1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:6,5,7,2,3,1,4,8,9/rA:21cCCCCCCCOSHHHHHHHHHHHH/rB:;s2;s1s2;s4;;s4s6;d1;s1s3;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:-1.308,.9518,0;;.3118,.9518,0;-1.0015,0,0;-.8201,-1.7406,0;-2.9585,-.4124,0;-1.98,-.2062,0;-2.2592,1.2604,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.3228,-1.6887,0;-1.3174,-1.7924,0;-.7683,-2.2379,0;-3.0616,.0769,0;-2.8554,-.9017,0;-3.4478,-.5155,0;-2.0831,.2831,0;-1.8769,-.6955,0;
Duplicates	ChEBI35058_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35058_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35058_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35058_s0.sdf