CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179456_s0 (95452)

Formula C₁₃H₁₆O₃

MW 220.27

InChIKey RJQNJKOCFCXTHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.1721

PSA 38.83

MR 60.548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.70783

PM7_Total_Energy_ev -2697.74172

PM7_Electronic_Energy_ev -17234.64425

PM7_Dipole_Debye 4.16677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 254.14

PM7_COSMO_Volue_cubic_ang 285.93

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 9.555

PM7_Global_Hardness_ev 4.7775

PM7_Global_Softness_ev 0.20931449502878074

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.194375

PM7_Electrophilicity_ev 2.333078205128205

OPENEYE_Name ethyl (2~{S},3~{S})-3-methyl-3-(p-tolyl)oxirane-2-carboxylate

SMILES c1cc(ccc1C2(C(O2)C(=O)OCC)C)C

Canonical_SMILES CCOC(=O)[C@H]1O[C@@]1(C)c1ccc(cc1)C

InChI 1/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3

InChI_3D 1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3/t11-,13+/m1/s1

AuxInfo 1/0/N:12,10,11,13,3,4,1,2,6,5,8,7,9,14,16,15/E:(5,6)(7,8)/rA:32cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s8;s6;s9;;s12;d7;s8s9;s7s13;s1;s2;s3;s4;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:2.2438,-2.0632,0;.5351,-2.3638,0;2.418,-3.0532,0;.7093,-3.3538,0;1.3033,-1.7235,0;1.6516,-3.7035,0;-.9399,.3413,0;;1,0,0;1.8249,-4.6884,0;2.6449,.5973,0;-2.9942,2.0087,0;-2.0542,1.6674,0;-1.7055,-.302,0;.5,.8682,0;-1.1143,1.326,0;2.6265,-1.7414,0;.0656,-2.192,0;2.8883,-3.223,0;.3252,-3.6739,0;-.0866,-.4924,0;2.3174,-4.6017,0;1.3325,-4.775,0;1.9116,-5.1808,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;-2.8235,2.4787,0;-3.1649,1.5387,0;-3.4642,2.1794,0;-2.2249,1.1974,0;-1.8836,2.1373,0;

Duplicates ChEBI179456_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179456_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179456_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179456_s0.sdf

Formula	C₁₃H₁₆O₃
MW	220.27
InChIKey	RJQNJKOCFCXTHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.1721
PSA	38.83
MR	60.548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.70783
PM7_Total_Energy_ev	-2697.74172
PM7_Electronic_Energy_ev	-17234.64425
PM7_Dipole_Debye	4.16677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	254.14
PM7_COSMO_Volue_cubic_ang	285.93
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	9.555
PM7_Global_Hardness_ev	4.7775
PM7_Global_Softness_ev	0.20931449502878074
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.194375
PM7_Electrophilicity_ev	2.333078205128205
OPENEYE_Name	ethyl (2~{S},3~{S})-3-methyl-3-(p-tolyl)oxirane-2-carboxylate
SMILES	c1cc(ccc1C2(C(O2)C(=O)OCC)C)C
Canonical_SMILES	CCOC(=O)[C@H]1O[C@@]1(C)c1ccc(cc1)C
InChI	1/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChI_3D	1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3/t11-,13+/m1/s1
AuxInfo	1/0/N:12,10,11,13,3,4,1,2,6,5,8,7,9,14,16,15/E:(5,6)(7,8)/rA:32cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s8;s6;s9;;s12;d7;s8s9;s7s13;s1;s2;s3;s4;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:2.2438,-2.0632,0;.5351,-2.3638,0;2.418,-3.0532,0;.7093,-3.3538,0;1.3033,-1.7235,0;1.6516,-3.7035,0;-.9399,.3413,0;;1,0,0;1.8249,-4.6884,0;2.6449,.5973,0;-2.9942,2.0087,0;-2.0542,1.6674,0;-1.7055,-.302,0;.5,.8682,0;-1.1143,1.326,0;2.6265,-1.7414,0;.0656,-2.192,0;2.8883,-3.223,0;.3252,-3.6739,0;-.0866,-.4924,0;2.3174,-4.6017,0;1.3325,-4.775,0;1.9116,-5.1808,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;-2.8235,2.4787,0;-3.1649,1.5387,0;-3.4642,2.1794,0;-2.2249,1.1974,0;-1.8836,2.1373,0;
Duplicates	ChEBI179456_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179456_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179456_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179456_s0.sdf