CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6116 (2693)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey MLGUXXSGWWCJQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.461

PSA 51.97

MR 64.701

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.58111

PM7_Total_Energy_ev -3060.00803

PM7_Electronic_Energy_ev -18401.06342

PM7_Dipole_Debye 2.63652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 272.22

PM7_COSMO_Volue_cubic_ang 285.19

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 3.1112828596802844

OPENEYE_Name 4-methoxy-6-[(2~{R},3~{S})-3-phenyloxiran-2-yl]pyran-2-one

SMILES c1ccc(cc1)C2C(O2)c3cc(cc(=O)o3)OC

Canonical_SMILES COc1cc(oc(=O)c1)[C@@H]1O[C@H]1c1ccccc1

InChI 1/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3

InChI_3D 1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1

AuxInfo 1/0/N:14,1,2,3,4,5,8,7,6,9,10,11,12,13,15,18,16,17/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s6;s10s12;;d11;s10s11;s12s13;s9s14;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s14;s14;/rC:5.6841,1.6444,0;5.0423,.8774,0;5.3462,2.5856,0;4.0527,1.0535,0;4.3565,2.7616,0;3.7047,1.9965,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.7202,2.1716,0;1.735,2.0001,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;2.3764,1.2305,0;0,-1,0;6.1763,1.5568,0;5.2133,.4076,0;5.6687,2.9677,0;3.7318,.67,0;4.1876,3.2323,0;-1.3001,.2469,0;1.3001,.2469,0;2.7211,2.6716,0;1.5652,2.4704,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates ChEBI6116

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6116.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	MLGUXXSGWWCJQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.461
PSA	51.97
MR	64.701
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.58111
PM7_Total_Energy_ev	-3060.00803
PM7_Electronic_Energy_ev	-18401.06342
PM7_Dipole_Debye	2.63652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	272.22
PM7_COSMO_Volue_cubic_ang	285.19
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	3.1112828596802844
OPENEYE_Name	4-methoxy-6-[(2~{R},3~{S})-3-phenyloxiran-2-yl]pyran-2-one
SMILES	c1ccc(cc1)C2C(O2)c3cc(cc(=O)o3)OC
Canonical_SMILES	COc1cc(oc(=O)c1)[C@@H]1O[C@H]1c1ccccc1
InChI	1/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3
InChI_3D	1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1
AuxInfo	1/0/N:14,1,2,3,4,5,8,7,6,9,10,11,12,13,15,18,16,17/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s6;s10s12;;d11;s10s11;s12s13;s9s14;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s14;s14;/rC:5.6841,1.6444,0;5.0423,.8774,0;5.3462,2.5856,0;4.0527,1.0535,0;4.3565,2.7616,0;3.7047,1.9965,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.7202,2.1716,0;1.735,2.0001,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;2.3764,1.2305,0;0,-1,0;6.1763,1.5568,0;5.2133,.4076,0;5.6687,2.9677,0;3.7318,.67,0;4.1876,3.2323,0;-1.3001,.2469,0;1.3001,.2469,0;2.7211,2.6716,0;1.5652,2.4704,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	ChEBI6116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6116.sdf