CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6117 (2694)

Formula C₁₄H₁₄O₃

MW 230.26

InChIKey XEAQIWGXBXCYFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.5456

PSA 35.53

MR 65.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.73989

PM7_Total_Energy_ev -2793.08047

PM7_Electronic_Energy_ev -16811.16776

PM7_Dipole_Debye 6.57974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 271.37

PM7_COSMO_Volue_cubic_ang 282.25

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 9.034

PM7_Global_Hardness_ev 4.517

PM7_Global_Softness_ev 0.22138587558113793

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.12925

PM7_Electrophilicity_ev 2.8453508966127963

OPENEYE_Name (2~{R})-4-methoxy-2-[(~{E})-styryl]-2,3-dihydropyran-6-one

SMILES c1ccc(cc1)C=CC2CC(=CC(=O)O2)OC

Canonical_SMILES COC1=CC(=O)O[C@H](C1)/C=C/c1ccccc1

InChI 1/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3

InChI_3D 1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1

AuxInfo 1/0/N:14,1,2,3,4,5,10,11,12,7,6,13,8,9,15,17,16/E:(3,4)(5,6)/rA:31cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;w10;s8;s11s12;;d9;s9s13;s8s14;s1;s2;s3;s4;s5;s7;s10;s11;s12;s12;s13;s14;s14;s14;/rC:1.6142,6.0344,0;2.2562,5.2677,0;.6282,5.8675,0;1.9087,4.3244,0;.2807,4.9242,0;.9192,4.1479,0;-.8675,.4975,0;;-.8675,1.5027,0;.5734,3.2096,0;1.2132,2.441,0;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;1.787,6.5036,0;2.7488,5.3533,0;.3089,6.2522,0;2.2297,3.9411,0;-.2123,4.8408,0;-1.3001,.2469,0;.0807,3.1247,0;1.706,2.5259,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates ChEBI6117;ChEBI91863_s0;ChEBI92164;ChEBI156288_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6117.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6117.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6117.sdf

Formula	C₁₄H₁₄O₃
MW	230.26
InChIKey	XEAQIWGXBXCYFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.5456
PSA	35.53
MR	65.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.73989
PM7_Total_Energy_ev	-2793.08047
PM7_Electronic_Energy_ev	-16811.16776
PM7_Dipole_Debye	6.57974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	271.37
PM7_COSMO_Volue_cubic_ang	282.25
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	9.034
PM7_Global_Hardness_ev	4.517
PM7_Global_Softness_ev	0.22138587558113793
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.12925
PM7_Electrophilicity_ev	2.8453508966127963
OPENEYE_Name	(2~{R})-4-methoxy-2-[(~{E})-styryl]-2,3-dihydropyran-6-one
SMILES	c1ccc(cc1)C=CC2CC(=CC(=O)O2)OC
Canonical_SMILES	COC1=CC(=O)O[C@H](C1)/C=C/c1ccccc1
InChI	1/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3
InChI_3D	1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1
AuxInfo	1/0/N:14,1,2,3,4,5,10,11,12,7,6,13,8,9,15,17,16/E:(3,4)(5,6)/rA:31cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;w10;s8;s11s12;;d9;s9s13;s8s14;s1;s2;s3;s4;s5;s7;s10;s11;s12;s12;s13;s14;s14;s14;/rC:1.6142,6.0344,0;2.2562,5.2677,0;.6282,5.8675,0;1.9087,4.3244,0;.2807,4.9242,0;.9192,4.1479,0;-.8675,.4975,0;;-.8675,1.5027,0;.5734,3.2096,0;1.2132,2.441,0;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;1.787,6.5036,0;2.7488,5.3533,0;.3089,6.2522,0;2.2297,3.9411,0;-.2123,4.8408,0;-1.3001,.2469,0;.0807,3.1247,0;1.706,2.5259,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	ChEBI6117;ChEBI91863_s0;ChEBI92164;ChEBI156288_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6117.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6117.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6117.sdf