CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15596_t1 (5001)

Formula C₁₅H₁₄O₉

MW 338.27

InChIKey DRTVLCJOXYOPPL-OKFXHAJHNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 0.6702

PSA 136.43

MR 78.8626

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.19434

PM7_Total_Energy_ev -4690.74899

PM7_Electronic_Energy_ev -32056.99715

PM7_Dipole_Debye 13.90871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.1

PM7_LUMO_Energy_ev 4.552

PM7_COSMO_Area_square_ang 331.55

PM7_COSMO_Volue_cubic_ang 377.78

PM7_Electron_Affinity_ev -4.552

PM7_Ionization_Energy_ev 3.1

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev 0.726

PM7_Electronigativity_ev -0.726

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 0.06888081547307894

OPENEYE_Name 4-[4-(2-carboxylatoethyl)-2,6-dimethoxy-phenoxy]-3,4-dioxo-butanoate

SMILES c1c(cc(c(c1OC)OC(=O)C(=O)CC(=O)[O-])OC)CCC(=O)[O-]

Canonical_SMILES COc1cc(CCC(=O)O)cc(c1OC(=O)C(=O)CC(=O)O)OC

InChI 1/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h5-6H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/fC15H14O9/q-2

InChI_3D 1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h5-6H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)

AuxInfo 1/1/N:12,13,7,8,1,2,14,3,15,4,5,9,10,6,11,21,16,19,17,20,18,23,24,22/E:(1,2)(5,6)(10,11)(17,18)(19,20)(22,23)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCOOOO-O-OOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s7;s8;;;;;s10;s11s14;d9;d10;d11;s9;s10;d15;s6s11;s4s12;s5s13;s1;s2;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;-2.5981,5.5104,0;-.866,3.5104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.7321,5.0104,0;-.866,4.5104,0;-.866,-3.5,0;-2.5981,6.5104,0;-1.7321,3.0104,0;.866,-3.5,0;-3.4641,5.0104,0;0,5.0104,0;0,3.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4821,5.4434,0;-1.9821,4.5774,0;

Duplicates ChEBI15596_t1;ChEBI57426_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t1.sdf

Formula	C₁₅H₁₄O₉
MW	338.27
InChIKey	DRTVLCJOXYOPPL-OKFXHAJHNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	0.6702
PSA	136.43
MR	78.8626
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.19434
PM7_Total_Energy_ev	-4690.74899
PM7_Electronic_Energy_ev	-32056.99715
PM7_Dipole_Debye	13.90871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.1
PM7_LUMO_Energy_ev	4.552
PM7_COSMO_Area_square_ang	331.55
PM7_COSMO_Volue_cubic_ang	377.78
PM7_Electron_Affinity_ev	-4.552
PM7_Ionization_Energy_ev	3.1
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	0.726
PM7_Electronigativity_ev	-0.726
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	0.06888081547307894
OPENEYE_Name	4-[4-(2-carboxylatoethyl)-2,6-dimethoxy-phenoxy]-3,4-dioxo-butanoate
SMILES	c1c(cc(c(c1OC)OC(=O)C(=O)CC(=O)[O-])OC)CCC(=O)[O-]
Canonical_SMILES	COc1cc(CCC(=O)O)cc(c1OC(=O)C(=O)CC(=O)O)OC
InChI	1/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h5-6H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/fC15H14O9/q-2
InChI_3D	1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h5-6H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
AuxInfo	1/1/N:12,13,7,8,1,2,14,3,15,4,5,9,10,6,11,21,16,19,17,20,18,23,24,22/E:(1,2)(5,6)(10,11)(17,18)(19,20)(22,23)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCOOOO-O-OOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;s7;s8;;;;;s10;s11s14;d9;d10;d11;s9;s10;d15;s6s11;s4s12;s5s13;s1;s2;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;0,-2,0;0,-3,0;-2.5981,5.5104,0;-.866,3.5104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-1.7321,5.0104,0;-.866,4.5104,0;-.866,-3.5,0;-2.5981,6.5104,0;-1.7321,3.0104,0;.866,-3.5,0;-3.4641,5.0104,0;0,5.0104,0;0,3.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4821,5.4434,0;-1.9821,4.5774,0;
Duplicates	ChEBI15596_t1;ChEBI57426_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15596_t1.sdf