CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179381_s0 (95380)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey MTNLKAOONWIMIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 2

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 3.97

logP 3.1067

PSA 18.46

MR 55.047

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.47691

PM7_Total_Energy_ev -2239.66717

PM7_Electronic_Energy_ev -13882.77824

PM7_Dipole_Debye 1.20454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev 2.004

PM7_COSMO_Area_square_ang 255.31

PM7_COSMO_Volue_cubic_ang 262.64

PM7_Electron_Affinity_ev -2.004

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 11.867

PM7_Global_Hardness_ev 5.9335

PM7_Global_Softness_ev 0.16853459172495155

PM7_Chemical_Potential_ev -3.9295

PM7_Electronigativity_ev 3.9295

PM7_Back_Donation_Energy_ev -1.483375

PM7_Electrophilicity_ev 1.3011688084604365

OPENEYE_Name (4~{S},5~{R})-2-hexyl-4,5-dimethyl-1,3-dioxolane

SMILES C1(C(OC(O1)CCCCCC)C)C

Canonical_SMILES CCCCCC[C@@H]1O[C@H]([C@H](O1)C)C

InChI 1/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3

InChI_3D 1S/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3/t9-,10+,11+

AuxInfo 1/0/N:6,4,5,8,10,11,9,7,1,2,3,12,13/E:(2,3)(9,10)(12,13)/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;s3;s6;s7;s8;s9s10;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;.1814,-1.7406,0;-.8077,1.8172,0;4.694,6.7942,0;2.1896,2.4666,0;4.1931,5.9286,0;2.6905,3.3321,0;3.6922,5.0631,0;3.1914,4.1976,0;1.0014,0,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;4.2612,7.0446,0;5.1267,6.5437,0;4.9444,7.2269,0;1.7569,2.717,0;2.6224,2.2161,0;4.6259,5.6782,0;3.7604,6.1791,0;2.2577,3.5825,0;3.1233,3.0816,0;4.125,4.8127,0;3.2595,5.3136,0;2.7586,4.448,0;3.6241,3.9472,0;

Duplicates ChEBI179381_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179381_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179381_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179381_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	MTNLKAOONWIMIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	2
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	3.97
logP	3.1067
PSA	18.46
MR	55.047
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.47691
PM7_Total_Energy_ev	-2239.66717
PM7_Electronic_Energy_ev	-13882.77824
PM7_Dipole_Debye	1.20454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	2.004
PM7_COSMO_Area_square_ang	255.31
PM7_COSMO_Volue_cubic_ang	262.64
PM7_Electron_Affinity_ev	-2.004
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	11.867
PM7_Global_Hardness_ev	5.9335
PM7_Global_Softness_ev	0.16853459172495155
PM7_Chemical_Potential_ev	-3.9295
PM7_Electronigativity_ev	3.9295
PM7_Back_Donation_Energy_ev	-1.483375
PM7_Electrophilicity_ev	1.3011688084604365
OPENEYE_Name	(4~{S},5~{R})-2-hexyl-4,5-dimethyl-1,3-dioxolane
SMILES	C1(C(OC(O1)CCCCCC)C)C
Canonical_SMILES	CCCCCC[C@@H]1O[C@H]([C@H](O1)C)C
InChI	1/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3
InChI_3D	1S/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3/t9-,10+,11+
AuxInfo	1/0/N:6,4,5,8,10,11,9,7,1,2,3,12,13/E:(2,3)(9,10)(12,13)/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;s3;s6;s7;s8;s9s10;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;.1814,-1.7406,0;-.8077,1.8172,0;4.694,6.7942,0;2.1896,2.4666,0;4.1931,5.9286,0;2.6905,3.3321,0;3.6922,5.0631,0;3.1914,4.1976,0;1.0014,0,0;.5007,1.5426,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;4.2612,7.0446,0;5.1267,6.5437,0;4.9444,7.2269,0;1.7569,2.717,0;2.6224,2.2161,0;4.6259,5.6782,0;3.7604,6.1791,0;2.2577,3.5825,0;3.1233,3.0816,0;4.125,4.8127,0;3.2595,5.3136,0;2.7586,4.448,0;3.6241,3.9472,0;
Duplicates	ChEBI179381_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179381_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179381_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179381_s0.sdf