CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08702 (8325)

Formula C₁₈H₁₂O₅

MW 308.29

InChIKey QPKYPOMZPFDBEZ-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

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 2.87

logP 4.01

PSA 87.74

MR 83.4986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.28172

PM7_Total_Energy_ev -3848.43245

PM7_Electronic_Energy_ev -26659.57359

PM7_Dipole_Debye 5.06263

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 312.09

PM7_COSMO_Volue_cubic_ang 345.69

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 3.229611429779012

OPENEYE_Name 2,5-diphenylfuran-3,4-dicarboxylic acid

SMILES c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1c(oc(c1C(=O)O)c1ccccc1)c1ccccc1

InChI 1/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,22,20,23,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,22,19,23,20,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/rA:35nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11d13;s12d14;s13;s14;d17;d18;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;/rC:-3.8833,2.1124,0;4.8913,2.1088,0;-3.1424,2.784,0;-3.6779,1.1337,0;4.6848,1.1303,0;4.151,2.7812,0;-2.1863,2.4737,0;-2.7217,.8234,0;3.7284,.821,0;3.1946,2.4719,0;-1.9711,1.4919,0;2.9784,1.4902,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.5832,-.7024,0;1.1805,-1.7228,0;.5008,1.5426,0;-.1833,-1.7223,0;2.583,-.7064,0;-4.3589,2.2667,0;5.367,2.2627,0;-3.2473,3.2728,0;-4.0498,.7995,0;5.0564,.7958,0;4.2563,3.2699,0;-1.8158,2.8095,0;-2.619,.3341,0;3.6252,.3318,0;2.8244,2.8081,0;-.4777,-2.1264,0;2.8764,-1.1113,0;

Duplicates DB08702

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08702.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08702.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08702.sdf

Formula	C₁₈H₁₂O₅
MW	308.29
InChIKey	QPKYPOMZPFDBEZ-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
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	2.87
logP	4.01
PSA	87.74
MR	83.4986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.28172
PM7_Total_Energy_ev	-3848.43245
PM7_Electronic_Energy_ev	-26659.57359
PM7_Dipole_Debye	5.06263
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	312.09
PM7_COSMO_Volue_cubic_ang	345.69
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	3.229611429779012
OPENEYE_Name	2,5-diphenylfuran-3,4-dicarboxylic acid
SMILES	c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1c(oc(c1C(=O)O)c1ccccc1)c1ccccc1
InChI	1/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,22,20,23,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,22,19,23,20,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/rA:35nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11d13;s12d14;s13;s14;d17;d18;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;/rC:-3.8833,2.1124,0;4.8913,2.1088,0;-3.1424,2.784,0;-3.6779,1.1337,0;4.6848,1.1303,0;4.151,2.7812,0;-2.1863,2.4737,0;-2.7217,.8234,0;3.7284,.821,0;3.1946,2.4719,0;-1.9711,1.4919,0;2.9784,1.4902,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.5832,-.7024,0;1.1805,-1.7228,0;.5008,1.5426,0;-.1833,-1.7223,0;2.583,-.7064,0;-4.3589,2.2667,0;5.367,2.2627,0;-3.2473,3.2728,0;-4.0498,.7995,0;5.0564,.7958,0;4.2563,3.2699,0;-1.8158,2.8095,0;-2.619,.3341,0;3.6252,.3318,0;2.8244,2.8081,0;-.4777,-2.1264,0;2.8764,-1.1113,0;
Duplicates	DB08702
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08702.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08702.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08702.sdf