CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190259 (104352)

Formula C₁₄H₁₄O₆

MW 278.26

InChIKey MIWDHQISMRAIRH-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.2694

PSA 85.22

MR 72.4063

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.23771

PM7_Total_Energy_ev -3679.14824

PM7_Electronic_Energy_ev -24219.98561

PM7_Dipole_Debye 4.42984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 283.09

PM7_COSMO_Volue_cubic_ang 312.74

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 3.3285658311345645

OPENEYE_Name 3-hydroxy-6,7,8-trimethoxy-naphthalene-2-carboxylic acid

SMILES c1c2c(cc(c1C(=O)O)O)cc(c(c2OC)OC)OC

Canonical_SMILES COc1cc2cc(O)c(cc2c(c1OC)OC)C(=O)O

InChI 1/C14H14O6/c1-18-11-5-7-4-10(15)9(14(16)17)6-8(7)12(19-2)13(11)20-3/h4-6,15H,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H14O6/c1-18-11-5-7-4-10(15)9(14(16)17)6-8(7)12(19-2)13(11)20-3/h4-6,15H,1-3H3,(H,16,17)

AuxInfo 1/1/N:12,13,14,2,3,1,5,4,6,7,8,9,10,11,16,15,17,18,19,20/E:(16,17)/F:12,13,14,2,3,1,5,4,6,7,8,9,10,11,16,17,15,18,19,20/rA:34nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;d2s3s4;s1;s2d6;d3;s4;s8d9;s6;;;;d11;s7;s11;s8s12;s9s13;s10s14;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;/rC:.8679,1.5135,0;.8679,-.4978,0;2.6038,-.4989,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;4.3406,-1.4979,0;3.4632,3.0147,0;5.2056,1.0084,0;-.8704,2.5032,0;-.8653,-.5012,0;-1.732,1.0007,0;4.3408,-.4979,0;2.5985,2.5124,0;4.3394,1.5081,0;.8679,2.0135,0;.8677,-.9978,0;2.6037,-.9989,0;3.8406,-1.4978,0;4.8406,-1.498,0;4.3406,-1.9979,0;3.7144,2.5824,0;3.2121,3.4471,0;3.8956,3.2659,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-.8646,-1.0012,0;-2.1658,1.2494,0;

Duplicates ChEBI190259

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190259.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190259.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190259.sdf

Formula	C₁₄H₁₄O₆
MW	278.26
InChIKey	MIWDHQISMRAIRH-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.2694
PSA	85.22
MR	72.4063
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.23771
PM7_Total_Energy_ev	-3679.14824
PM7_Electronic_Energy_ev	-24219.98561
PM7_Dipole_Debye	4.42984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	283.09
PM7_COSMO_Volue_cubic_ang	312.74
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	3.3285658311345645
OPENEYE_Name	3-hydroxy-6,7,8-trimethoxy-naphthalene-2-carboxylic acid
SMILES	c1c2c(cc(c1C(=O)O)O)cc(c(c2OC)OC)OC
Canonical_SMILES	COc1cc2cc(O)c(cc2c(c1OC)OC)C(=O)O
InChI	1/C14H14O6/c1-18-11-5-7-4-10(15)9(14(16)17)6-8(7)12(19-2)13(11)20-3/h4-6,15H,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H14O6/c1-18-11-5-7-4-10(15)9(14(16)17)6-8(7)12(19-2)13(11)20-3/h4-6,15H,1-3H3,(H,16,17)
AuxInfo	1/1/N:12,13,14,2,3,1,5,4,6,7,8,9,10,11,16,15,17,18,19,20/E:(16,17)/F:12,13,14,2,3,1,5,4,6,7,8,9,10,11,16,17,15,18,19,20/rA:34nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;d2s3s4;s1;s2d6;d3;s4;s8d9;s6;;;;d11;s7;s11;s8s12;s9s13;s10s14;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;/rC:.8679,1.5135,0;.8679,-.4978,0;2.6038,-.4989,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;4.3406,-1.4979,0;3.4632,3.0147,0;5.2056,1.0084,0;-.8704,2.5032,0;-.8653,-.5012,0;-1.732,1.0007,0;4.3408,-.4979,0;2.5985,2.5124,0;4.3394,1.5081,0;.8679,2.0135,0;.8677,-.9978,0;2.6037,-.9989,0;3.8406,-1.4978,0;4.8406,-1.498,0;4.3406,-1.9979,0;3.7144,2.5824,0;3.2121,3.4471,0;3.8956,3.2659,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-.8646,-1.0012,0;-2.1658,1.2494,0;
Duplicates	ChEBI190259
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190259.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190259.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190259.sdf