CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI469 (131)

Formula C₁₃H₁₄O₄

MW 234.25

InChIKey JAMQIUWGGBSIKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.4021

PSA 52.6

MR 62.946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.53974

PM7_Total_Energy_ev -2966.64604

PM7_Electronic_Energy_ev -17918.18148

PM7_Dipole_Debye 2.46839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 276.89

PM7_COSMO_Volue_cubic_ang 291.24

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 2.5414139888603255

OPENEYE_Name [4-[(1~{S})-1-acetoxyallyl]phenyl] acetate

SMILES c1cc(ccc1C(C=C)OC(=O)C)OC(=O)C

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

InChI 1/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3

InChI_3D 1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1

AuxInfo 1/0/N:7,11,12,8,1,2,3,4,9,10,5,6,13,14,15,16,17/E:(5,6)(7,8)/rA:31cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s10;s5s8;d9;d10;s6s9;s10s13;s1;s2;s3;s4;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;0,-2,0;-.866,4.2604,0;-1.5,-1.866,0;-1.7321,3.7604,0;-2.5,-1.866,0;0,-1,0;-.866,5.2604,0;-1,-2.7321,0;0,3.7604,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-3,0;1.299,-2.25,0;-.433,-2.25,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-2.5,-1.366,0;-2.5,-2.366,0;-3,-1.866,0;.5,-1,0;

Duplicates ChEBI469

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI469.sdf

Formula	C₁₃H₁₄O₄
MW	234.25
InChIKey	JAMQIUWGGBSIKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.4021
PSA	52.6
MR	62.946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.53974
PM7_Total_Energy_ev	-2966.64604
PM7_Electronic_Energy_ev	-17918.18148
PM7_Dipole_Debye	2.46839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	276.89
PM7_COSMO_Volue_cubic_ang	291.24
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	2.5414139888603255
OPENEYE_Name	[4-[(1~{S})-1-acetoxyallyl]phenyl] acetate
SMILES	c1cc(ccc1C(C=C)OC(=O)C)OC(=O)C
Canonical_SMILES	C=C[C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C
InChI	1/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3
InChI_3D	1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
AuxInfo	1/0/N:7,11,12,8,1,2,3,4,9,10,5,6,13,14,15,16,17/E:(5,6)(7,8)/rA:31cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s10;s5s8;d9;d10;s6s9;s10s13;s1;s2;s3;s4;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;0,-2,0;-.866,4.2604,0;-1.5,-1.866,0;-1.7321,3.7604,0;-2.5,-1.866,0;0,-1,0;-.866,5.2604,0;-1,-2.7321,0;0,3.7604,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-3,0;1.299,-2.25,0;-.433,-2.25,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;-2.5,-1.366,0;-2.5,-2.366,0;-3,-1.866,0;.5,-1,0;
Duplicates	ChEBI469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI469.sdf