CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18094 (6822)

Formula C₁₁H₈O₄

MW 204.18

InChIKey VOJUXHHACRXLTD-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.9492

PSA 77.76

MR 54.9533

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.30585

PM7_Total_Energy_ev -2640.08905

PM7_Electronic_Energy_ev -14482.75995

PM7_Dipole_Debye 2.62006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 212.56

PM7_COSMO_Volue_cubic_ang 222.16

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 3.2333894499069893

OPENEYE_Name 1,4-dihydroxynaphthalene-2-carboxylic acid

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)/f/h14H

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:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15/E:(14,15)/F:1,2,3,4,5,6,7,8,9,10,11,13,14,15,12/rA:23nCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;s8;d11;s9;s10;s11;s1;s2;s3;s4;s5;s13;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;5.2056,1.0084,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3391,2.5081,0;-.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;4.7721,2.7583,0;

Duplicates ChEBI18094

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18094.sdf

Formula	C₁₁H₈O₄
MW	204.18
InChIKey	VOJUXHHACRXLTD-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.9492
PSA	77.76
MR	54.9533
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.30585
PM7_Total_Energy_ev	-2640.08905
PM7_Electronic_Energy_ev	-14482.75995
PM7_Dipole_Debye	2.62006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	212.56
PM7_COSMO_Volue_cubic_ang	222.16
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	3.2333894499069893
OPENEYE_Name	1,4-dihydroxynaphthalene-2-carboxylic acid
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)/f/h14H
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:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15/E:(14,15)/F:1,2,3,4,5,6,7,8,9,10,11,13,14,15,12/rA:23nCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;s8;d11;s9;s10;s11;s1;s2;s3;s4;s5;s13;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;5.2056,1.0084,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3391,2.5081,0;-.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;4.7721,2.7583,0;
Duplicates	ChEBI18094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18094.sdf