CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI470 (132)

Formula C₁₄H₁₆O₅

MW 264.28

InChIKey NKRBAUXTIWONOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.4107

PSA 61.83

MR 69.438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.772

PM7_Total_Energy_ev -3411.37357

PM7_Electronic_Energy_ev -22287.74964

PM7_Dipole_Debye 3.54423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 301.97

PM7_COSMO_Volue_cubic_ang 327.77

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.4441306656821538

OPENEYE_Name [4-[(1~{S})-1-acetoxyallyl]-2-methoxy-phenyl] acetate

SMILES c1cc(c(cc1C(C=C)OC(=O)C)OC)OC(=O)C

Canonical_SMILES C=C[C@@H](c1ccc(c(c1)OC)OC(=O)C)OC(=O)C

InChI 1/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3

InChI_3D 1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1

AuxInfo 1/0/N:7,12,11,13,8,1,2,3,10,9,4,14,5,6,16,15,18,19,17/rA:35cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s9;s10;;s4s8;d9;d10;s5s9;s6s13;s10s14;s1;s2;s3;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.883,.4842,0;2.883,.4856,0;-1.7379,3.0001,0;3.2456,-1.881,0;-2.6054,3.4976,0;4.1109,-2.3822,0;.866,3.5104,0;2.3818,-.3797,0;-.8734,3.5027,0;2.3789,-2.3797,0;-1.735,2.0001,0;0,3.0104,0;3.2471,-.881,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.1337,.9168,0;4.1324,.0508,0;2.6337,.919,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-3.0392,3.7463,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1311,-.8123,0;

Duplicates ChEBI470

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI470.sdf

Formula	C₁₄H₁₆O₅
MW	264.28
InChIKey	NKRBAUXTIWONOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.4107
PSA	61.83
MR	69.438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.772
PM7_Total_Energy_ev	-3411.37357
PM7_Electronic_Energy_ev	-22287.74964
PM7_Dipole_Debye	3.54423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	301.97
PM7_COSMO_Volue_cubic_ang	327.77
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.4441306656821538
OPENEYE_Name	[4-[(1~{S})-1-acetoxyallyl]-2-methoxy-phenyl] acetate
SMILES	c1cc(c(cc1C(C=C)OC(=O)C)OC)OC(=O)C
Canonical_SMILES	C=C[C@@H](c1ccc(c(c1)OC)OC(=O)C)OC(=O)C
InChI	1/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3
InChI_3D	1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1
AuxInfo	1/0/N:7,12,11,13,8,1,2,3,10,9,4,14,5,6,16,15,18,19,17/rA:35cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;s9;s10;;s4s8;d9;d10;s5s9;s6s13;s10s14;s1;s2;s3;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.883,.4842,0;2.883,.4856,0;-1.7379,3.0001,0;3.2456,-1.881,0;-2.6054,3.4976,0;4.1109,-2.3822,0;.866,3.5104,0;2.3818,-.3797,0;-.8734,3.5027,0;2.3789,-2.3797,0;-1.735,2.0001,0;0,3.0104,0;3.2471,-.881,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.1337,.9168,0;4.1324,.0508,0;2.6337,.919,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-3.0392,3.7463,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1311,-.8123,0;
Duplicates	ChEBI470
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI470.sdf