CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187131 (101576)

Formula C₁₁H₁₀O₂S₂

MW 238.32

InChIKey YSTPFCQUDPONSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.2493

PSA 76.9

MR 66.084

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.77814

PM7_Total_Energy_ev -2428.46928

PM7_Electronic_Energy_ev -12685.43786

PM7_Dipole_Debye 1.62542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 274.7

PM7_COSMO_Volue_cubic_ang 275.81

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 6.996

PM7_Global_Hardness_ev 3.498

PM7_Global_Softness_ev 0.2858776443682104

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.8745

PM7_Electrophilicity_ev 3.35534948542024

OPENEYE_Name [(~{E})-4-(6-methyldithiin-3-yl)but-1-en-3-ynyl] acetate

SMILES C(#CC=COC(=O)C)C1=CC=C(SS1)C

Canonical_SMILES CC(=O)O/C=C/C#CC1=CC=C(SS1)C

InChI 1/C11H10O2S2/c1-9-6-7-11(15-14-9)5-3-4-8-13-10(2)12/h4,6-8H,1-2H3

InChI_3D 1S/C11H10O2S2/c1-9-6-7-11(15-14-9)5-3-4-8-13-10(2)12/h4,6-8H,1-2H3/b8-4+

AuxInfo 1/0/N:10,11,2,7,1,4,3,8,6,9,5,12,13,15,14/rA:25nCCCCCCCCCCCOOSSHHHHHHHHHH/rB:t1;;s3;s1d3;d4;s2;w7;;s6;s9;d9;s8s9;s5;s6s14;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;/rC:-.8675,1.5026,0;-1.7349,2.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-2.6024,2.4976,0;-3.467,1.9951,0;-5.199,1.9901,0;2.6001,-.5012,0;-6.0665,2.4876,0;-5.1961,.9901,0;-4.3344,2.4926,0;.8674,1.5126,0;1.7348,1.0051,0;-.4327,-.2506,0;.8674,-.9976,0;-2.6038,2.9976,0;-3.4655,1.4951,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-6.3152,2.0538,0;-5.8177,2.9213,0;-6.5002,2.7363,0;

Duplicates ChEBI187131

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187131.sdf

Formula	C₁₁H₁₀O₂S₂
MW	238.32
InChIKey	YSTPFCQUDPONSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.2493
PSA	76.9
MR	66.084
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.77814
PM7_Total_Energy_ev	-2428.46928
PM7_Electronic_Energy_ev	-12685.43786
PM7_Dipole_Debye	1.62542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	274.7
PM7_COSMO_Volue_cubic_ang	275.81
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	6.996
PM7_Global_Hardness_ev	3.498
PM7_Global_Softness_ev	0.2858776443682104
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.8745
PM7_Electrophilicity_ev	3.35534948542024
OPENEYE_Name	[(~{E})-4-(6-methyldithiin-3-yl)but-1-en-3-ynyl] acetate
SMILES	C(#CC=COC(=O)C)C1=CC=C(SS1)C
Canonical_SMILES	CC(=O)O/C=C/C#CC1=CC=C(SS1)C
InChI	1/C11H10O2S2/c1-9-6-7-11(15-14-9)5-3-4-8-13-10(2)12/h4,6-8H,1-2H3
InChI_3D	1S/C11H10O2S2/c1-9-6-7-11(15-14-9)5-3-4-8-13-10(2)12/h4,6-8H,1-2H3/b8-4+
AuxInfo	1/0/N:10,11,2,7,1,4,3,8,6,9,5,12,13,15,14/rA:25nCCCCCCCCCCCOOSSHHHHHHHHHH/rB:t1;;s3;s1d3;d4;s2;w7;;s6;s9;d9;s8s9;s5;s6s14;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;/rC:-.8675,1.5026,0;-1.7349,2.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-2.6024,2.4976,0;-3.467,1.9951,0;-5.199,1.9901,0;2.6001,-.5012,0;-6.0665,2.4876,0;-5.1961,.9901,0;-4.3344,2.4926,0;.8674,1.5126,0;1.7348,1.0051,0;-.4327,-.2506,0;.8674,-.9976,0;-2.6038,2.9976,0;-3.4655,1.4951,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-6.3152,2.0538,0;-5.8177,2.9213,0;-6.5002,2.7363,0;
Duplicates	ChEBI187131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187131.sdf