CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182217_s0_t1 (97432)

Formula C₁₃H₁₁O₅

MW 247.23

InChIKey OMCNBWHQHXWVAP-YRKVKQGXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.1295

PSA 80.67

MR 61.3928

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.69995

PM7_Total_Energy_ev -3223.14332

PM7_Electronic_Energy_ev -19333.01486

PM7_Dipole_Debye 18.73547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.759

PM7_LUMO_Energy_ev 1.388

PM7_COSMO_Area_square_ang 263.66

PM7_COSMO_Volue_cubic_ang 283.07

PM7_Electron_Affinity_ev -1.388

PM7_Ionization_Energy_ev 4.759

PM7_Energy_Gap_ev 6.147

PM7_Global_Hardness_ev 3.0735

PM7_Global_Softness_ev 0.32536196518626975

PM7_Chemical_Potential_ev -1.6855

PM7_Electronigativity_ev 1.6855

PM7_Back_Donation_Energy_ev -0.768375

PM7_Electrophilicity_ev 0.46216207092890843

OPENEYE_Name 3-[(2~{R},3~{R})-4,5-dioxo-3-phenyl-tetrahydrofuran-2-yl]propanoate

SMILES c1ccc(cc1)C2C(=O)C(=O)OC2CCC(=O)[O-]

Canonical_SMILES OC(=O)CC[C@H]1OC(=O)C(=O)[C@@H]1c1ccccc1

InChI 1/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,14,15)/p-1/fC13H11O5/q-1

InChI_3D 1S/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,14,15)/t9-,11-/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:m/E:m/rA:29cCCCCCCCCCCCCCOOOOO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;;s7;s10;s11s12;d9;d10;s9s11;d8;s10;s1;s2;s3;s4;s5;s7;s11;s12;s12;s13;s13;/rC:-.3961,-3.7395,0;-1.2064,-3.1534,0;.519,-3.3361,0;-1.1005,-2.1538,0;.6249,-2.3365,0;-.1843,-1.7403,0;;-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;-.4487,-4.2367,0;-1.663,-3.357,0;.9228,-3.6309,0;-1.5056,-1.8607,0;1.0824,-2.1349,0;.4889,-.1047,0;.7682,.7476,0;2.1221,3.0814,0;1.2566,3.5824,0;.7557,2.7169,0;1.6212,2.216,0;

Duplicates ChEBI182217_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t1.sdf

Formula	C₁₃H₁₁O₅
MW	247.23
InChIKey	OMCNBWHQHXWVAP-YRKVKQGXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.1295
PSA	80.67
MR	61.3928
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.69995
PM7_Total_Energy_ev	-3223.14332
PM7_Electronic_Energy_ev	-19333.01486
PM7_Dipole_Debye	18.73547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.759
PM7_LUMO_Energy_ev	1.388
PM7_COSMO_Area_square_ang	263.66
PM7_COSMO_Volue_cubic_ang	283.07
PM7_Electron_Affinity_ev	-1.388
PM7_Ionization_Energy_ev	4.759
PM7_Energy_Gap_ev	6.147
PM7_Global_Hardness_ev	3.0735
PM7_Global_Softness_ev	0.32536196518626975
PM7_Chemical_Potential_ev	-1.6855
PM7_Electronigativity_ev	1.6855
PM7_Back_Donation_Energy_ev	-0.768375
PM7_Electrophilicity_ev	0.46216207092890843
OPENEYE_Name	3-[(2~{R},3~{R})-4,5-dioxo-3-phenyl-tetrahydrofuran-2-yl]propanoate
SMILES	c1ccc(cc1)C2C(=O)C(=O)OC2CCC(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@H]1OC(=O)C(=O)[C@@H]1c1ccccc1
InChI	1/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,14,15)/p-1/fC13H11O5/q-1
InChI_3D	1S/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,14,15)/t9-,11-/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:m/E:m/rA:29cCCCCCCCCCCCCCOOOOO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;;s7;s10;s11s12;d9;d10;s9s11;d8;s10;s1;s2;s3;s4;s5;s7;s11;s12;s12;s13;s13;/rC:-.3961,-3.7395,0;-1.2064,-3.1534,0;.519,-3.3361,0;-1.1005,-2.1538,0;.6249,-2.3365,0;-.1843,-1.7403,0;;-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;-.4487,-4.2367,0;-1.663,-3.357,0;.9228,-3.6309,0;-1.5056,-1.8607,0;1.0824,-2.1349,0;.4889,-.1047,0;.7682,.7476,0;2.1221,3.0814,0;1.2566,3.5824,0;.7557,2.7169,0;1.6212,2.216,0;
Duplicates	ChEBI182217_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182217_s0_t1.sdf