CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16068 (5376)

Formula C₁₄H₁₀O₈

MW 306.23

InChIKey GRXIELRCPYIEQI-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 1.4264

PSA 144.52

MR 72.8938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.29688

PM7_Total_Energy_ev -4216.64551

PM7_Electronic_Energy_ev -26786.52112

PM7_Dipole_Debye 3.66614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 294.34

PM7_COSMO_Volue_cubic_ang 321.11

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 3.16345101010101

OPENEYE_Name 2-(3,4-dihydroxybenzoyl)oxy-4,6-dihydroxy-benzoic acid

SMILES c1cc(c(cc1C(=O)Oc2cc(cc(c2C(=O)O)O)O)O)O

Canonical_SMILES Oc1cc(OC(=O)c2ccc(c(c2)O)O)c(c(c1)O)C(=O)O

InChI 1/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/f/h19H

InChI_3D 1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,10,8,9,11,12,7,14,13,19,17,18,20,16,21,15,22/E:(19,20)/F:1,2,3,4,5,6,10,8,9,11,12,7,14,13,19,17,18,20,21,16,15,22/rA:32nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;s7;d13;d14;s8;s9;s10;s11;s14;s12s13;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;5.2044,-1.014,0;3.4693,-1.0114,0;.8675,.4975,0;4.339,.4899,0;-.8675,1.5027,0;0,2.0104,0;4.3391,-1.5153,0;5.2088,-.014,0;3.4648,-.0063,0;1.7328,-.0038,0;4.3434,1.4899,0;1.7313,-1.0038,0;5.2116,1.9861,0;-1.735,2.0001,0;0,3.0104,0;4.3391,-2.5153,0;6.0763,.4835,0;3.4796,1.9937,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.6371,-1.2646,0;3.0367,-1.2621,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7721,-2.7653,0;6.0777,.9835,0;3.4818,2.4937,0;

Duplicates ChEBI16068

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16068.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16068.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16068.sdf

Formula	C₁₄H₁₀O₈
MW	306.23
InChIKey	GRXIELRCPYIEQI-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	1.4264
PSA	144.52
MR	72.8938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.29688
PM7_Total_Energy_ev	-4216.64551
PM7_Electronic_Energy_ev	-26786.52112
PM7_Dipole_Debye	3.66614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	294.34
PM7_COSMO_Volue_cubic_ang	321.11
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	3.16345101010101
OPENEYE_Name	2-(3,4-dihydroxybenzoyl)oxy-4,6-dihydroxy-benzoic acid
SMILES	c1cc(c(cc1C(=O)Oc2cc(cc(c2C(=O)O)O)O)O)O
Canonical_SMILES	Oc1cc(OC(=O)c2ccc(c(c2)O)O)c(c(c1)O)C(=O)O
InChI	1/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/f/h19H
InChI_3D	1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,10,8,9,11,12,7,14,13,19,17,18,20,16,21,15,22/E:(19,20)/F:1,2,3,4,5,6,10,8,9,11,12,7,14,13,19,17,18,20,21,16,15,22/rA:32nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;s7;d13;d14;s8;s9;s10;s11;s14;s12s13;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;5.2044,-1.014,0;3.4693,-1.0114,0;.8675,.4975,0;4.339,.4899,0;-.8675,1.5027,0;0,2.0104,0;4.3391,-1.5153,0;5.2088,-.014,0;3.4648,-.0063,0;1.7328,-.0038,0;4.3434,1.4899,0;1.7313,-1.0038,0;5.2116,1.9861,0;-1.735,2.0001,0;0,3.0104,0;4.3391,-2.5153,0;6.0763,.4835,0;3.4796,1.9937,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.6371,-1.2646,0;3.0367,-1.2621,0;-2.1673,1.7489,0;-.433,3.2604,0;4.7721,-2.7653,0;6.0777,.9835,0;3.4818,2.4937,0;
Duplicates	ChEBI16068
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16068.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16068.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16068.sdf