CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08262 (7839)

Formula C₁₂H₈O₄

MW 216.19

InChIKey RXOHFPCZGPKIRD-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

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 1.02

logP 2.2362

PSA 74.6

MR 57.8666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.24293

PM7_Total_Energy_ev -2763.36223

PM7_Electronic_Energy_ev -15009.14548

PM7_Dipole_Debye 0.00345

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.712

PM7_COSMO_Area_square_ang 228.58

PM7_COSMO_Volue_cubic_ang 238.77

PM7_Electron_Affinity_ev 1.712

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.555

PM7_Electronigativity_ev 5.555

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 4.014835415040333

OPENEYE_Name naphthalene-2,6-dicarboxylic acid

SMILES c1cc(cc2c1cc(cc2)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1)ccc(c2)C(=O)O

InChI 1/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:24nCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;;;s1s5;s2s6d7;s3d6;s4d5;s9;s10;d11;d12;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;3.4735,1.0079,0;-.8653,-.5012,0;4.3394,1.5081,0;-1.732,-.0025,0;5.2056,1.0084,0;-.8639,-1.5012,0;4.3391,2.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;.8677,-.9978,0;-1.2966,-1.7518,0;4.7721,2.7582,0;

Duplicates DB08262

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08262.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08262.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08262.sdf

Formula	C₁₂H₈O₄
MW	216.19
InChIKey	RXOHFPCZGPKIRD-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
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	1.02
logP	2.2362
PSA	74.6
MR	57.8666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.24293
PM7_Total_Energy_ev	-2763.36223
PM7_Electronic_Energy_ev	-15009.14548
PM7_Dipole_Debye	0.00345
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.712
PM7_COSMO_Area_square_ang	228.58
PM7_COSMO_Volue_cubic_ang	238.77
PM7_Electron_Affinity_ev	1.712
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.555
PM7_Electronigativity_ev	5.555
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	4.014835415040333
OPENEYE_Name	naphthalene-2,6-dicarboxylic acid
SMILES	c1cc(cc2c1cc(cc2)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1)ccc(c2)C(=O)O
InChI	1/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:24nCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;;;s1s5;s2s6d7;s3d6;s4d5;s9;s10;d11;d12;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;3.4735,1.0079,0;-.8653,-.5012,0;4.3394,1.5081,0;-1.732,-.0025,0;5.2056,1.0084,0;-.8639,-1.5012,0;4.3391,2.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;2.5999,2.0124,0;.8677,-.9978,0;-1.2966,-1.7518,0;4.7721,2.7582,0;
Duplicates	DB08262
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08262.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08262.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08262.sdf