CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179950_s0 (95871)

Formula C₈H₁₆O₂

MW 144.21

InChIKey WTZJUXYVLRJTMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 4

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 2.45

logP 1.938

PSA 18.46

MR 40.626

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.39195

PM7_Total_Energy_ev -1789.66083

PM7_Electronic_Energy_ev -9628.50975

PM7_Dipole_Debye 1.20018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev 1.926

PM7_COSMO_Area_square_ang 200.56

PM7_COSMO_Volue_cubic_ang 197.51

PM7_Electron_Affinity_ev -1.926

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 11.879

PM7_Global_Hardness_ev 5.9395

PM7_Global_Softness_ev 0.16836434043269635

PM7_Chemical_Potential_ev -4.0135

PM7_Electronigativity_ev 4.0135

PM7_Back_Donation_Energy_ev -1.484875

PM7_Electrophilicity_ev 1.3560217400454584

OPENEYE_Name (2~{R},4~{R})-2-butyl-4-methyl-1,3-dioxolane

SMILES C1C(OC(O1)CCCC)C

Canonical_SMILES CCCC[C@@H]1OC[C@H](O1)C

InChI 1/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3

InChI_3D 1S/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1

AuxInfo 1/0/N:5,4,7,8,6,1,2,3,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6s7;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;3.6922,5.0631,0;2.1896,2.4666,0;3.1914,4.1976,0;2.6905,3.3321,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.2595,5.3136,0;4.125,4.8127,0;3.9427,5.4959,0;1.7569,2.717,0;2.6224,2.2161,0;3.6241,3.9472,0;2.7586,4.448,0;2.2577,3.5825,0;3.1233,3.0816,0;

Duplicates ChEBI179950_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179950_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179950_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179950_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	WTZJUXYVLRJTMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	4
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	2.45
logP	1.938
PSA	18.46
MR	40.626
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.39195
PM7_Total_Energy_ev	-1789.66083
PM7_Electronic_Energy_ev	-9628.50975
PM7_Dipole_Debye	1.20018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	1.926
PM7_COSMO_Area_square_ang	200.56
PM7_COSMO_Volue_cubic_ang	197.51
PM7_Electron_Affinity_ev	-1.926
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	11.879
PM7_Global_Hardness_ev	5.9395
PM7_Global_Softness_ev	0.16836434043269635
PM7_Chemical_Potential_ev	-4.0135
PM7_Electronigativity_ev	4.0135
PM7_Back_Donation_Energy_ev	-1.484875
PM7_Electrophilicity_ev	1.3560217400454584
OPENEYE_Name	(2~{R},4~{R})-2-butyl-4-methyl-1,3-dioxolane
SMILES	C1C(OC(O1)CCCC)C
Canonical_SMILES	CCCC[C@@H]1OC[C@H](O1)C
InChI	1/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3
InChI_3D	1S/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
AuxInfo	1/0/N:5,4,7,8,6,1,2,3,9,10/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;s2;;s3;s5;s6s7;s1s3;s2s3;s1;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;3.6922,5.0631,0;2.1896,2.4666,0;3.1914,4.1976,0;2.6905,3.3321,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;3.2595,5.3136,0;4.125,4.8127,0;3.9427,5.4959,0;1.7569,2.717,0;2.6224,2.2161,0;3.6241,3.9472,0;2.7586,4.448,0;2.2577,3.5825,0;3.1233,3.0816,0;
Duplicates	ChEBI179950_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179950_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179950_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179950_s0.sdf