CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11173 (4797)

Formula C₁₁H₇O₄

MW 203.17

InChIKey VOJUXHHACRXLTD-KNXIMNONNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.9492

PSA 77.76

MR 54.9533

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.72024

PM7_Total_Energy_ev -2628.84255

PM7_Electronic_Energy_ev -14216.66506

PM7_Dipole_Debye 11.58113

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.953

PM7_LUMO_Energy_ev 2.333

PM7_COSMO_Area_square_ang 208.52

PM7_COSMO_Volue_cubic_ang 217.38

PM7_Electron_Affinity_ev -2.333

PM7_Ionization_Energy_ev 4.953

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -1.31

PM7_Electronigativity_ev 1.31

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 0.2355339006313478

OPENEYE_Name 1,4-dihydroxynaphthalene-2-carboxylate

SMILES c1ccc2c(c1)c(cc(c2O)C(=O)[O-])O

Canonical_SMILES OC(=O)c1cc(O)c2c(c1O)cccc2

InChI 1/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1/fC11H7O4/q-1

InChI_3D 1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,14,15,12,13/E:(14,15)/F:m/E:m/rA:22nCCCCCCCCCCCO-OOOHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;s8;s11;d11;s9;s10;s1;s2;s3;s4;s5;s14;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2056,1.0084,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.0367,-1.749,0;2.1648,2.7612,0;

Duplicates ChEBI11173

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11173.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11173.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11173.sdf

Formula	C₁₁H₇O₄
MW	203.17
InChIKey	VOJUXHHACRXLTD-KNXIMNONNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.9492
PSA	77.76
MR	54.9533
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.72024
PM7_Total_Energy_ev	-2628.84255
PM7_Electronic_Energy_ev	-14216.66506
PM7_Dipole_Debye	11.58113
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.953
PM7_LUMO_Energy_ev	2.333
PM7_COSMO_Area_square_ang	208.52
PM7_COSMO_Volue_cubic_ang	217.38
PM7_Electron_Affinity_ev	-2.333
PM7_Ionization_Energy_ev	4.953
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-1.31
PM7_Electronigativity_ev	1.31
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	0.2355339006313478
OPENEYE_Name	1,4-dihydroxynaphthalene-2-carboxylate
SMILES	c1ccc2c(c1)c(cc(c2O)C(=O)[O-])O
Canonical_SMILES	OC(=O)c1cc(O)c2c(c1O)cccc2
InChI	1/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1/fC11H7O4/q-1
InChI_3D	1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,14,15,12,13/E:(14,15)/F:m/E:m/rA:22nCCCCCCCCCCCO-OOOHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;s8;s11;d11;s9;s10;s1;s2;s3;s4;s5;s14;s15;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2056,1.0084,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.0367,-1.749,0;2.1648,2.7612,0;
Duplicates	ChEBI11173
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11173.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11173.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11173.sdf