CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179901_s0 (95818)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey VMVFTCHLZRRVDJ-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 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 2.88

logP 2.379

PSA 18.46

MR 55.499

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.8567

PM7_Total_Energy_ev -2280.52962

PM7_Electronic_Energy_ev -13931.66844

PM7_Dipole_Debye 1.82376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev 0.326

PM7_COSMO_Area_square_ang 237.99

PM7_COSMO_Volue_cubic_ang 251.65

PM7_Electron_Affinity_ev -0.326

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 9.715

PM7_Global_Hardness_ev 4.8575

PM7_Global_Softness_ev 0.2058672156459084

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.214375

PM7_Electrophilicity_ev 2.113689372104992

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

SMILES c1ccc(cc1)CC2OC(C(O2)C)C

Canonical_SMILES C[C@H]1O[C@H](O[C@@H]1C)Cc1ccccc1

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

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

AuxInfo 1/0/N:10,11,1,2,3,4,5,12,7,8,6,9,13,14/E:(1,2)(4,5)(6,7)(9,10)(13,14)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7;s8;s6s9;s7s9;s8s9;s1;s2;s3;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:3.6975,5.0721,0;4.1991,4.207,0;2.6974,5.076,0;3.6956,3.337,0;2.194,4.206,0;2.6905,3.3321,0;;-.3065,.9519,0;1.3131,.9519,0;.1814,-1.7406,0;-.8077,1.8172,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;3.9479,5.5049,0;4.6991,4.2072,0;2.4485,5.5097,0;3.9465,2.9045,0;1.694,4.208,0;-.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;2.6224,2.2161,0;1.7569,2.717,0;

Duplicates ChEBI179901_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179901_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179901_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179901_s0.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	VMVFTCHLZRRVDJ-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	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	2.88
logP	2.379
PSA	18.46
MR	55.499
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.8567
PM7_Total_Energy_ev	-2280.52962
PM7_Electronic_Energy_ev	-13931.66844
PM7_Dipole_Debye	1.82376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	0.326
PM7_COSMO_Area_square_ang	237.99
PM7_COSMO_Volue_cubic_ang	251.65
PM7_Electron_Affinity_ev	-0.326
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	9.715
PM7_Global_Hardness_ev	4.8575
PM7_Global_Softness_ev	0.2058672156459084
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.214375
PM7_Electrophilicity_ev	2.113689372104992
OPENEYE_Name	(4~{R},5~{R})-2-benzyl-4,5-dimethyl-1,3-dioxolane
SMILES	c1ccc(cc1)CC2OC(C(O2)C)C
Canonical_SMILES	C[C@H]1O[C@H](O[C@@H]1C)Cc1ccccc1
InChI	1/C12H16O2/c1-9-10(2)14-12(13-9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3
InChI_3D	1S/C12H16O2/c1-9-10(2)14-12(13-9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-/m1/s1
AuxInfo	1/0/N:10,11,1,2,3,4,5,12,7,8,6,9,13,14/E:(1,2)(4,5)(6,7)(9,10)(13,14)/rA:30cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7;s8;s6s9;s7s9;s8s9;s1;s2;s3;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:3.6975,5.0721,0;4.1991,4.207,0;2.6974,5.076,0;3.6956,3.337,0;2.194,4.206,0;2.6905,3.3321,0;;-.3065,.9519,0;1.3131,.9519,0;.1814,-1.7406,0;-.8077,1.8172,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;3.9479,5.5049,0;4.6991,4.2072,0;2.4485,5.5097,0;3.9465,2.9045,0;1.694,4.208,0;-.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;2.6224,2.2161,0;1.7569,2.717,0;
Duplicates	ChEBI179901_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179901_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179901_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179901_s0.sdf