CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03682 (3969)

Formula C₁₄H₈O₅

MW 256.21

InChIKey HBBGSNOHAGNQRQ-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.9824

PSA 87.74

MR 67.6386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.70496

PM7_Total_Energy_ev -3303.41446

PM7_Electronic_Energy_ev -20106.29589

PM7_Dipole_Debye 4.5241

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 253.37

PM7_COSMO_Volue_cubic_ang 272.8

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -5.43

PM7_Electronigativity_ev 5.43

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 3.573061076102763

OPENEYE_Name dibenzofuran-4,6-dicarboxylic acid

SMILES c1cc2c3cccc(c3oc2c(c1)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cccc2c1oc1c2cccc1C(=O)O

InChI 1/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,16,19,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,15,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4s7;d5;d6;d7s9;d8s10;s9;s10;d13;d14;s11s12;s13;s14;s1;s2;s3;s4;s5;s6;s18;s19;/rC:.3065,-.9587,0;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;;4.9434,-.0258,0;1.9631,-.4291,0;2.9631,-.4326,0;.6786,.7423,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;.3754,1.6952,0;4.5871,1.6839,0;1.0491,2.4343,0;5.5665,1.8855,0;2.4666,1.122,0;-.6014,1.9091,0;3.9227,2.4314,0;-.0302,-1.3284,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.4884,.107,0;5.4334,.0738,0;-.753,2.3856,0;4.0803,2.9059,0;

Duplicates DB03682

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03682.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03682.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03682.sdf

Formula	C₁₄H₈O₅
MW	256.21
InChIKey	HBBGSNOHAGNQRQ-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.9824
PSA	87.74
MR	67.6386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.70496
PM7_Total_Energy_ev	-3303.41446
PM7_Electronic_Energy_ev	-20106.29589
PM7_Dipole_Debye	4.5241
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	253.37
PM7_COSMO_Volue_cubic_ang	272.8
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-5.43
PM7_Electronigativity_ev	5.43
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	3.573061076102763
OPENEYE_Name	dibenzofuran-4,6-dicarboxylic acid
SMILES	c1cc2c3cccc(c3oc2c(c1)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cccc2c1oc1c2cccc1C(=O)O
InChI	1/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,16,19,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,15,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/rA:27nCCCCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4s7;d5;d6;d7s9;d8s10;s9;s10;d13;d14;s11s12;s13;s14;s1;s2;s3;s4;s5;s6;s18;s19;/rC:.3065,-.9587,0;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;;4.9434,-.0258,0;1.9631,-.4291,0;2.9631,-.4326,0;.6786,.7423,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;.3754,1.6952,0;4.5871,1.6839,0;1.0491,2.4343,0;5.5665,1.8855,0;2.4666,1.122,0;-.6014,1.9091,0;3.9227,2.4314,0;-.0302,-1.3284,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;-.4884,.107,0;5.4334,.0738,0;-.753,2.3856,0;4.0803,2.9059,0;
Duplicates	DB03682
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03682.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03682.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03682.sdf