CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179915_s0 (95831)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey KHLVXMUGPANNQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

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 2.77

logP 2.5515

PSA 18.46

MR 55.499

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.06634

PM7_Total_Energy_ev -2280.30307

PM7_Electronic_Energy_ev -14126.73861

PM7_Dipole_Debye 1.4728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev 0.355

PM7_COSMO_Area_square_ang 234.79

PM7_COSMO_Volue_cubic_ang 250.65

PM7_Electron_Affinity_ev -0.355

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 2.090452209660843

OPENEYE_Name (2~{R},4~{R})-4-methyl-2-[(1~{R})-1-phenylethyl]-1,3-dioxolane

SMILES c1ccc(cc1)C(C2OCC(O2)C)C

Canonical_SMILES C[C@@H]1CO[C@H](O1)[C@@H](c1ccccc1)C

InChI 1/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3

InChI_3D 1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12-/m1/s1

AuxInfo 1/0/N:10,11,1,2,3,4,5,7,8,12,6,9,13,14/E:(4,5)(6,7)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s8;;s6s9s11;s7s9;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:5.4443,.5831,0;4.5792,.0814,0;5.4482,1.5831,0;3.7092,.5849,0;4.5782,2.0866,0;3.7043,1.59,0;;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;2.6905,3.3321,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;5.8771,.3326,0;4.5795,-.4186,0;5.8819,1.832,0;3.2767,.3341,0;4.5802,2.5866,0;.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;2.2577,3.5825,0;3.1233,3.0816,0;2.9409,3.7648,0;1.7569,2.717,0;

Duplicates ChEBI179915_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179915_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179915_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179915_s0.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	KHLVXMUGPANNQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
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	2.77
logP	2.5515
PSA	18.46
MR	55.499
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.06634
PM7_Total_Energy_ev	-2280.30307
PM7_Electronic_Energy_ev	-14126.73861
PM7_Dipole_Debye	1.4728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	0.355
PM7_COSMO_Area_square_ang	234.79
PM7_COSMO_Volue_cubic_ang	250.65
PM7_Electron_Affinity_ev	-0.355
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	2.090452209660843
OPENEYE_Name	(2~{R},4~{R})-4-methyl-2-[(1~{R})-1-phenylethyl]-1,3-dioxolane
SMILES	c1ccc(cc1)C(C2OCC(O2)C)C
Canonical_SMILES	C[C@@H]1CO[C@H](O1)[C@@H](c1ccccc1)C
InChI	1/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3
InChI_3D	1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12-/m1/s1
AuxInfo	1/0/N:10,11,1,2,3,4,5,7,8,12,6,9,13,14/E:(4,5)(6,7)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s8;;s6s9s11;s7s9;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;/rC:5.4443,.5831,0;4.5792,.0814,0;5.4482,1.5831,0;3.7092,.5849,0;4.5782,2.0866,0;3.7043,1.59,0;;-.3065,.9519,0;1.3131,.9519,0;-.8077,1.8172,0;2.6905,3.3321,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;5.8771,.3326,0;4.5795,-.4186,0;5.8819,1.832,0;3.2767,.3341,0;4.5802,2.5866,0;.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;2.2577,3.5825,0;3.1233,3.0816,0;2.9409,3.7648,0;1.7569,2.717,0;
Duplicates	ChEBI179915_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179915_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179915_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179915_s0.sdf