CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16210 (5465)

Formula C₁₄H₁₄O₉

MW 326.26

InChIKey BILXTXFCLYPNMR-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.5036

PSA 139.59

MR 75.5966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.03303

PM7_Total_Energy_ev -4565.19635

PM7_Electronic_Energy_ev -29091.60646

PM7_Dipole_Debye 2.92903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 334.74

PM7_COSMO_Volue_cubic_ang 354.18

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 3.134439670468948

OPENEYE_Name 2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxypropanedioic acid

SMILES c1c(cc(c(c1OC)O)OC)C=CC(=O)OC(C(=O)O)C(=O)O

Canonical_SMILES COc1cc(/C=C/C(=O)OC(C(=O)O)C(=O)O)cc(c1O)OC

InChI 1/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+

AuxInfo 1/1/N:12,13,7,8,1,2,3,4,5,9,6,14,10,11,15,18,16,19,17,20,21,22,23/E:(1,2)(5,6)(8,9)(13,14)(17,18,19,20)(21,22)/gE:(1,2)/F:12,13,7,8,1,2,3,4,5,9,6,14,10,11,15,18,19,16,20,17,21,22,23/E:(1,2)(5,6)(8,9)(13,14)(17,19)(18,20)(21,22)/rA:37nCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;s10s11;d9;d10;d11;s6;s10;s11;s4s12;s5s13;s9s14;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-5,0;2.7321,-4,0;-2.3886,3.3732,0;1.7379,3.0001,0;1.7321,-4,0;0,-3,0;.866,-5.5,0;3.2321,-4.866,0;0,3.0104,0;2.5981,-5.5,0;3.2321,-3.134,0;-2.3856,2.3732,0;1.735,2.0001,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.2321,-4,0;-.433,3.2604,0;2.5981,-6,0;3.7321,-3.134,0;

Duplicates ChEBI16210

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16210.sdf

Formula	C₁₄H₁₄O₉
MW	326.26
InChIKey	BILXTXFCLYPNMR-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.5036
PSA	139.59
MR	75.5966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.03303
PM7_Total_Energy_ev	-4565.19635
PM7_Electronic_Energy_ev	-29091.60646
PM7_Dipole_Debye	2.92903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	334.74
PM7_COSMO_Volue_cubic_ang	354.18
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	3.134439670468948
OPENEYE_Name	2-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxypropanedioic acid
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)OC(C(=O)O)C(=O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)OC(C(=O)O)C(=O)O)cc(c1O)OC
InChI	1/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+
AuxInfo	1/1/N:12,13,7,8,1,2,3,4,5,9,6,14,10,11,15,18,16,19,17,20,21,22,23/E:(1,2)(5,6)(8,9)(13,14)(17,18,19,20)(21,22)/gE:(1,2)/F:12,13,7,8,1,2,3,4,5,9,6,14,10,11,15,18,19,16,20,17,21,22,23/E:(1,2)(5,6)(8,9)(13,14)(17,19)(18,20)(21,22)/rA:37nCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;s10s11;d9;d10;d11;s6;s10;s11;s4s12;s5s13;s9s14;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-5,0;2.7321,-4,0;-2.3886,3.3732,0;1.7379,3.0001,0;1.7321,-4,0;0,-3,0;.866,-5.5,0;3.2321,-4.866,0;0,3.0104,0;2.5981,-5.5,0;3.2321,-3.134,0;-2.3856,2.3732,0;1.735,2.0001,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.2321,-4,0;-.433,3.2604,0;2.5981,-6,0;3.7321,-3.134,0;
Duplicates	ChEBI16210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16210.sdf