CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180722_s0 (96510)

Formula C₁₁H₁₈OS

MW 198.32

InChIKey IFXHKNKBGMLXEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

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 1.76

logP 3.1145

PSA 45.53

MR 60.7198

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.05811

PM7_Total_Energy_ev -2066.17565

PM7_Electronic_Energy_ev -12945.85878

PM7_Dipole_Debye 3.1009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.917

PM7_LUMO_Energy_ev 0.472

PM7_COSMO_Area_square_ang 242.61

PM7_COSMO_Volue_cubic_ang 263.33

PM7_Electron_Affinity_ev -0.472

PM7_Ionization_Energy_ev 7.917

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -3.7225

PM7_Electronigativity_ev 3.7225

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 1.6518066813684587

OPENEYE_Name (1~{S})-1-[(~{E})-2-methyl-3-methylsulfanyl-allyl]cyclohex-2-en-1-ol

SMILES C1=CC(CCC1)(CC(=CSC)C)O

Canonical_SMILES C/C(=CSC)/C[C@@]1(O)CCCC=C1

InChI 1/C11H18OS/c1-10(9-13-2)8-11(12)6-4-3-5-7-11/h4,6,9,12H,3,5,7-8H2,1-2H3

InChI_3D 1S/C11H18OS/c1-10(9-13-2)8-11(12)6-4-3-5-7-11/h4,6,9,12H,3,5,7-8H2,1-2H3/b10-9+/t11-/m0/s1

AuxInfo 1/0/N:9,10,5,1,6,2,7,11,3,4,8,12,13/rA:31cCCCCCCCCCCCOSHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;s6;s2s7;s4;;s4s8;s8;s3s10;s1;s2;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:-.8675,-.4975,0;-1.735,0,0;-4.7824,-.418,0;-4.4423,.5223,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-5.0866,1.2871,0;-4.4783,-2.1232,0;-3.4578,.6979,0;-2.34,2.6473,0;-4.1382,-1.1828,0;-.8675,-.9975,0;-2.1676,-.2506,0;-5.2747,-.5058,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-5.469,.965,0;-4.7042,1.6093,0;-5.4087,1.6695,0;-4.0081,-2.2933,0;-4.9485,-1.9531,0;-4.6484,-2.5933,0;-3.5456,1.1902,0;-3.37,.2057,0;-2.8327,2.7322,0;

Duplicates ChEBI180722_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180722_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180722_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180722_s0.sdf

Formula	C₁₁H₁₈OS
MW	198.32
InChIKey	IFXHKNKBGMLXEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
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	1.76
logP	3.1145
PSA	45.53
MR	60.7198
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.05811
PM7_Total_Energy_ev	-2066.17565
PM7_Electronic_Energy_ev	-12945.85878
PM7_Dipole_Debye	3.1009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.917
PM7_LUMO_Energy_ev	0.472
PM7_COSMO_Area_square_ang	242.61
PM7_COSMO_Volue_cubic_ang	263.33
PM7_Electron_Affinity_ev	-0.472
PM7_Ionization_Energy_ev	7.917
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-3.7225
PM7_Electronigativity_ev	3.7225
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	1.6518066813684587
OPENEYE_Name	(1~{S})-1-[(~{E})-2-methyl-3-methylsulfanyl-allyl]cyclohex-2-en-1-ol
SMILES	C1=CC(CCC1)(CC(=CSC)C)O
Canonical_SMILES	C/C(=CSC)/C[C@@]1(O)CCCC=C1
InChI	1/C11H18OS/c1-10(9-13-2)8-11(12)6-4-3-5-7-11/h4,6,9,12H,3,5,7-8H2,1-2H3
InChI_3D	1S/C11H18OS/c1-10(9-13-2)8-11(12)6-4-3-5-7-11/h4,6,9,12H,3,5,7-8H2,1-2H3/b10-9+/t11-/m0/s1
AuxInfo	1/0/N:9,10,5,1,6,2,7,11,3,4,8,12,13/rA:31cCCCCCCCCCCCOSHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;s6;s2s7;s4;;s4s8;s8;s3s10;s1;s2;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:-.8675,-.4975,0;-1.735,0,0;-4.7824,-.418,0;-4.4423,.5223,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-5.0866,1.2871,0;-4.4783,-2.1232,0;-3.4578,.6979,0;-2.34,2.6473,0;-4.1382,-1.1828,0;-.8675,-.9975,0;-2.1676,-.2506,0;-5.2747,-.5058,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-5.469,.965,0;-4.7042,1.6093,0;-5.4087,1.6695,0;-4.0081,-2.2933,0;-4.9485,-1.9531,0;-4.6484,-2.5933,0;-3.5456,1.1902,0;-3.37,.2057,0;-2.8327,2.7322,0;
Duplicates	ChEBI180722_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180722_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180722_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180722_s0.sdf