CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188296_s0 (102645)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey BOLITCHMJSCDKU-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.0757

PSA 75.99

MR 61.1136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.86729

PM7_Total_Energy_ev -3138.10719

PM7_Electronic_Energy_ev -19805.84359

PM7_Dipole_Debye 3.07355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 250.88

PM7_COSMO_Volue_cubic_ang 285.44

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 9.375

PM7_Global_Hardness_ev 4.6875

PM7_Global_Softness_ev 0.21333333333333335

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.171875

PM7_Electrophilicity_ev 2.63423256

OPENEYE_Name (2~{R})-3-(2-allyloxyphenoxy)-2-hydroxy-propanoic acid

SMILES c1ccc(c(c1)OCC=C)OCC(C(=O)O)O

Canonical_SMILES C=CCOc1ccccc1OC[C@H](C(=O)O)O

InChI 1/C12H14O5/c1-2-7-16-10-5-3-4-6-11(10)17-8-9(13)12(14)15/h2-6,9,13H,1,7-8H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H14O5/c1-2-7-16-10-5-3-4-6-11(10)17-8-9(13)12(14)15/h2-6,9,13H,1,7-8H2,(H,14,15)/t9-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,4,10,11,12,5,6,9,15,13,14,16,17/E:(14,15)/F:7,8,1,2,3,4,10,11,12,5,6,9,15,14,13,16,17/rA:31cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s8;;s9s11;d9;s9;s12;s5s10;s6s11;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3316,1.4925,0;3.4641,.995,0;-2.5981,4.5104,0;2.5995,1.4976,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,5.5104,0;-3.4641,4.0104,0;-1.2321,4.8764,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7639,1.2412,0;4.3331,1.9925,0;3.4626,.495,0;2.8508,1.9299,0;2.3483,1.0653,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.2604,0;-1.4821,5.3094,0;

Duplicates ChEBI188296_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188296_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188296_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188296_s0.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	BOLITCHMJSCDKU-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.0757
PSA	75.99
MR	61.1136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.86729
PM7_Total_Energy_ev	-3138.10719
PM7_Electronic_Energy_ev	-19805.84359
PM7_Dipole_Debye	3.07355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	250.88
PM7_COSMO_Volue_cubic_ang	285.44
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	9.375
PM7_Global_Hardness_ev	4.6875
PM7_Global_Softness_ev	0.21333333333333335
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.171875
PM7_Electrophilicity_ev	2.63423256
OPENEYE_Name	(2~{R})-3-(2-allyloxyphenoxy)-2-hydroxy-propanoic acid
SMILES	c1ccc(c(c1)OCC=C)OCC(C(=O)O)O
Canonical_SMILES	C=CCOc1ccccc1OC[C@H](C(=O)O)O
InChI	1/C12H14O5/c1-2-7-16-10-5-3-4-6-11(10)17-8-9(13)12(14)15/h2-6,9,13H,1,7-8H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H14O5/c1-2-7-16-10-5-3-4-6-11(10)17-8-9(13)12(14)15/h2-6,9,13H,1,7-8H2,(H,14,15)/t9-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,4,10,11,12,5,6,9,15,13,14,16,17/E:(14,15)/F:7,8,1,2,3,4,10,11,12,5,6,9,15,14,13,16,17/rA:31cCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s8;;s9s11;d9;s9;s12;s5s10;s6s11;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3316,1.4925,0;3.4641,.995,0;-2.5981,4.5104,0;2.5995,1.4976,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,5.5104,0;-3.4641,4.0104,0;-1.2321,4.8764,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7639,1.2412,0;4.3331,1.9925,0;3.4626,.495,0;2.8508,1.9299,0;2.3483,1.0653,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.2604,0;-1.4821,5.3094,0;
Duplicates	ChEBI188296_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188296_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188296_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188296_s0.sdf