CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180241 (96131)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey DSBZEBGTDAPRJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.4738

PSA 18.46

MR 48.164

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.85894

PM7_Total_Energy_ev -2062.55429

PM7_Electronic_Energy_ev -13067.03509

PM7_Dipole_Debye 0.56921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev 2.484

PM7_COSMO_Area_square_ang 202.67

PM7_COSMO_Volue_cubic_ang 221.83

PM7_Electron_Affinity_ev -2.484

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 12.315

PM7_Global_Hardness_ev 6.1575

PM7_Global_Softness_ev 0.16240357287860333

PM7_Chemical_Potential_ev -3.6735

PM7_Electronigativity_ev 3.6735

PM7_Back_Donation_Energy_ev -1.539375

PM7_Electrophilicity_ev 1.0957858099878197

OPENEYE_Name (6~{R})-1,12-dioxaspiro[5.6]dodecane

SMILES C1CCC2(CCCCO2)OCC1

Canonical_SMILES C1CCO[C@]2(CC1)CCCCO2

InChI 1/C10H18O2/c1-2-6-10(11-8-4-1)7-3-5-9-12-10/h1-9H2

InChI_3D 1S/C10H18O2/c1-2-6-10(11-8-4-1)7-3-5-9-12-10/h1-9H2/t10-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6s7;s8s10;s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.6235,-.7818,0;-.366,-3.6906,0;1,0,0;.5,-4.1906,0;-.401,-1.7568,0;-.366,-2.6906,0;1.6235,-.7818,0;1.366,-3.6906,0;.5,-2.1906,0;1.401,-1.7568,0;1.366,-2.6906,0;-.4505,.2169,0;.1113,.4875,0;-1.074,-.9988,0;-.9352,-.3909,0;-.537,-4.1605,0;-.8584,-3.6038,0;.8887,.4875,0;1.4505,.2169,0;.8214,-4.5737,0;.1786,-4.5737,0;-.5122,-2.2442,0;-.901,-1.7568,0;-.8584,-2.7775,0;-.537,-2.2208,0;1.9352,-.3909,0;2.074,-.9988,0;1.8584,-3.6038,0;1.537,-4.1605,0;

Duplicates ChEBI180241

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180241.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	DSBZEBGTDAPRJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.4738
PSA	18.46
MR	48.164
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.85894
PM7_Total_Energy_ev	-2062.55429
PM7_Electronic_Energy_ev	-13067.03509
PM7_Dipole_Debye	0.56921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	2.484
PM7_COSMO_Area_square_ang	202.67
PM7_COSMO_Volue_cubic_ang	221.83
PM7_Electron_Affinity_ev	-2.484
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	12.315
PM7_Global_Hardness_ev	6.1575
PM7_Global_Softness_ev	0.16240357287860333
PM7_Chemical_Potential_ev	-3.6735
PM7_Electronigativity_ev	3.6735
PM7_Back_Donation_Energy_ev	-1.539375
PM7_Electrophilicity_ev	1.0957858099878197
OPENEYE_Name	(6~{R})-1,12-dioxaspiro[5.6]dodecane
SMILES	C1CCC2(CCCCO2)OCC1
Canonical_SMILES	C1CCO[C@]2(CC1)CCCCO2
InChI	1/C10H18O2/c1-2-6-10(11-8-4-1)7-3-5-9-12-10/h1-9H2
InChI_3D	1S/C10H18O2/c1-2-6-10(11-8-4-1)7-3-5-9-12-10/h1-9H2/t10-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;s4;s5;s6s7;s8s10;s9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-.6235,-.7818,0;-.366,-3.6906,0;1,0,0;.5,-4.1906,0;-.401,-1.7568,0;-.366,-2.6906,0;1.6235,-.7818,0;1.366,-3.6906,0;.5,-2.1906,0;1.401,-1.7568,0;1.366,-2.6906,0;-.4505,.2169,0;.1113,.4875,0;-1.074,-.9988,0;-.9352,-.3909,0;-.537,-4.1605,0;-.8584,-3.6038,0;.8887,.4875,0;1.4505,.2169,0;.8214,-4.5737,0;.1786,-4.5737,0;-.5122,-2.2442,0;-.901,-1.7568,0;-.8584,-2.7775,0;-.537,-2.2208,0;1.9352,-.3909,0;2.074,-.9988,0;1.8584,-3.6038,0;1.537,-4.1605,0;
Duplicates	ChEBI180241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180241.sdf