CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182217_s0_t0 (97431)

Formula C₁₃H₁₂O₅

MW 248.23

InChIKey PPZVSYXNLXFYAD-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.7459

PSA 83.83

MR 63.0826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.83084

PM7_Total_Energy_ev -3234.89764

PM7_Electronic_Energy_ev -19609.86813

PM7_Dipole_Debye 2.86149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 263.99

PM7_COSMO_Volue_cubic_ang 282.08

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 3.35711551066619

OPENEYE_Name 3-[(2~{R})-4-hydroxy-5-oxo-3-phenyl-2~{H}-furan-2-yl]propanoic acid

SMILES c1ccc(cc1)C2=C(C(=O)OC2CCC(=O)O)O

Canonical_SMILES OC(=O)CC[C@H]1OC(=O)C(=C1c1ccccc1)O

InChI 1/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,14,15)/f/h14H

InChI_3D 1S/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,14,15)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,12,6,11,10,7,8,9,15,18,17,14,16/E:(2,3)(4,5)(14,15)/F:1,2,3,4,5,13,12,6,11,10,7,8,9,18,15,17,14,16/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;;s7;s10;s11s12;d9;d10;s9s11;s8;s10;s1;s2;s3;s4;s5;s11;s12;s12;s13;s13;s17;s18;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.0015,0,0;-1.308,.9518,0;2.1903,4.1974,0;.3118,.9518,0;1.6893,3.3319,0;1.1884,2.4664,0;-2.2592,1.2604,0;3.1903,4.1963,0;-.5007,1.5426,0;-1.5903,-.8082,0;1.6912,5.064,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;.7682,.7476,0;2.1221,3.0814,0;1.2566,3.5824,0;.7557,2.7169,0;1.6212,2.216,0;-1.3876,-1.2653,0;1.9416,5.4967,0;

Duplicates ChEBI182217_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t0.sdf

Formula	C₁₃H₁₂O₅
MW	248.23
InChIKey	PPZVSYXNLXFYAD-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.7459
PSA	83.83
MR	63.0826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.83084
PM7_Total_Energy_ev	-3234.89764
PM7_Electronic_Energy_ev	-19609.86813
PM7_Dipole_Debye	2.86149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	263.99
PM7_COSMO_Volue_cubic_ang	282.08
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	3.35711551066619
OPENEYE_Name	3-[(2~{R})-4-hydroxy-5-oxo-3-phenyl-2~{H}-furan-2-yl]propanoic acid
SMILES	c1ccc(cc1)C2=C(C(=O)OC2CCC(=O)O)O
Canonical_SMILES	OC(=O)CC[C@H]1OC(=O)C(=C1c1ccccc1)O
InChI	1/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,14,15)/f/h14H
InChI_3D	1S/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,14,15)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,12,6,11,10,7,8,9,15,18,17,14,16/E:(2,3)(4,5)(14,15)/F:1,2,3,4,5,13,12,6,11,10,7,8,9,18,15,17,14,16/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;;s7;s10;s11s12;d9;d10;s9s11;s8;s10;s1;s2;s3;s4;s5;s11;s12;s12;s13;s13;s17;s18;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.0015,0,0;-1.308,.9518,0;2.1903,4.1974,0;.3118,.9518,0;1.6893,3.3319,0;1.1884,2.4664,0;-2.2592,1.2604,0;3.1903,4.1963,0;-.5007,1.5426,0;-1.5903,-.8082,0;1.6912,5.064,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;.7682,.7476,0;2.1221,3.0814,0;1.2566,3.5824,0;.7557,2.7169,0;1.6212,2.216,0;-1.3876,-1.2653,0;1.9416,5.4967,0;
Duplicates	ChEBI182217_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t0.sdf