CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103920_t1 (4037)

Formula C₂₅H₁₈O₆

MW 414.41

InChIKey VPWCNBOWFBZEQG-CWLZOIGDNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.4063

PSA 108.74

MR 114.692

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.1534

PM7_Total_Energy_ev -5086.70819

PM7_Electronic_Energy_ev -38614.46794

PM7_Dipole_Debye 5.04188

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.696

PM7_LUMO_Energy_ev 3.664

PM7_COSMO_Area_square_ang 421.24

PM7_COSMO_Volue_cubic_ang 478.49

PM7_Electron_Affinity_ev -3.664

PM7_Ionization_Energy_ev 2.696

PM7_Energy_Gap_ev 6.36

PM7_Global_Hardness_ev 3.18

PM7_Global_Softness_ev 0.31446540880503143

PM7_Chemical_Potential_ev 0.484

PM7_Electronigativity_ev -0.484

PM7_Back_Donation_Energy_ev -0.795

PM7_Electrophilicity_ev 0.03683270440251572

OPENEYE_Name 2-[5-(1-oxido-3,4-dioxo-2-naphthyl)pentyl]-3,4-dioxo-naphthalen-1-olate

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)CCCCCC3=C(c4ccccc4C(=O)C3=O)[O-])[O-]

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)CCCCCC1=C(O)c2c(C(=O)C1=O)cccc2

InChI 1/C25H20O6/c26-20-14-8-4-6-10-16(14)22(28)24(30)18(20)12-2-1-3-13-19-21(27)15-9-5-7-11-17(15)23(29)25(19)31/h4-11,26-27H,1-3,12-13H2/p-2/fC25H18O6/h26-27h/q-2

InChI_3D 1S/C25H20O6/c26-20-14-8-4-6-10-16(14)22(28)24(30)18(20)12-2-1-3-13-19-21(27)15-9-5-7-11-17(15)23(29)25(19)31/h4-11,26-27H,1-3,12-13H2

AuxInfo 1/1/N:25,23,24,1,2,3,4,5,6,7,8,21,22,9,10,11,12,17,18,13,14,15,16,19,20,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;d13;d14;s15s17;s16s18;s17;s18;s21;s22;s23s24;s13;s14;d15;d16;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;12.1454,-2.9962,0;0,1.0057,0;12.1454,-4.0019,0;.8679,-.4978,0;11.2775,-2.4984,0;.8679,1.5135,0;11.2775,-4.5097,0;1.7371,0,0;10.4083,-2.9962,0;1.7358,1.0057,0;10.4096,-4.0019,0;2.6038,-.4989,0;9.5416,-2.4973,0;2.6012,1.5124,0;9.5442,-4.5086,0;3.4748,.0022,0;8.6706,-2.9984,0;3.4735,1.0079,0;8.6719,-4.0041,0;4.3408,-.4979,0;7.8046,-2.4983,0;5.2067,-.998,0;6.9387,-1.9982,0;6.0727,-1.4981,0;2.6037,-1.4989,0;9.5417,-1.4973,0;2.5985,2.5124,0;9.5469,-5.5086,0;4.3394,1.5081,0;7.806,-4.5043,0;-.4327,-.2506,0;12.5781,-2.7456,0;-.4337,1.2544,0;12.5791,-4.2507,0;.8677,-.9978,0;11.2777,-1.9984,0;.8679,2.0135,0;11.2775,-5.0097,0;4.5908,-.0649,0;4.0907,-.9309,0;7.5546,-2.9313,0;8.0547,-2.0653,0;5.4568,-.565,0;4.9567,-1.431,0;6.6886,-2.4312,0;7.1887,-1.5652,0;6.3228,-1.0651,0;5.8226,-1.9311,0;

Duplicates CHEMBL103920_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t1.sdf

Formula	C₂₅H₁₈O₆
MW	414.41
InChIKey	VPWCNBOWFBZEQG-CWLZOIGDNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.4063
PSA	108.74
MR	114.692
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.1534
PM7_Total_Energy_ev	-5086.70819
PM7_Electronic_Energy_ev	-38614.46794
PM7_Dipole_Debye	5.04188
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.696
PM7_LUMO_Energy_ev	3.664
PM7_COSMO_Area_square_ang	421.24
PM7_COSMO_Volue_cubic_ang	478.49
PM7_Electron_Affinity_ev	-3.664
PM7_Ionization_Energy_ev	2.696
PM7_Energy_Gap_ev	6.36
PM7_Global_Hardness_ev	3.18
PM7_Global_Softness_ev	0.31446540880503143
PM7_Chemical_Potential_ev	0.484
PM7_Electronigativity_ev	-0.484
PM7_Back_Donation_Energy_ev	-0.795
PM7_Electrophilicity_ev	0.03683270440251572
OPENEYE_Name	2-[5-(1-oxido-3,4-dioxo-2-naphthyl)pentyl]-3,4-dioxo-naphthalen-1-olate
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)CCCCCC3=C(c4ccccc4C(=O)C3=O)[O-])[O-]
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)CCCCCC1=C(O)c2c(C(=O)C1=O)cccc2
InChI	1/C25H20O6/c26-20-14-8-4-6-10-16(14)22(28)24(30)18(20)12-2-1-3-13-19-21(27)15-9-5-7-11-17(15)23(29)25(19)31/h4-11,26-27H,1-3,12-13H2/p-2/fC25H18O6/h26-27h/q-2
InChI_3D	1S/C25H20O6/c26-20-14-8-4-6-10-16(14)22(28)24(30)18(20)12-2-1-3-13-19-21(27)15-9-5-7-11-17(15)23(29)25(19)31/h4-11,26-27H,1-3,12-13H2
AuxInfo	1/1/N:25,23,24,1,2,3,4,5,6,7,8,21,22,9,10,11,12,17,18,13,14,15,16,19,20,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;d13;d14;s15s17;s16s18;s17;s18;s21;s22;s23s24;s13;s14;d15;d16;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;12.1454,-2.9962,0;0,1.0057,0;12.1454,-4.0019,0;.8679,-.4978,0;11.2775,-2.4984,0;.8679,1.5135,0;11.2775,-4.5097,0;1.7371,0,0;10.4083,-2.9962,0;1.7358,1.0057,0;10.4096,-4.0019,0;2.6038,-.4989,0;9.5416,-2.4973,0;2.6012,1.5124,0;9.5442,-4.5086,0;3.4748,.0022,0;8.6706,-2.9984,0;3.4735,1.0079,0;8.6719,-4.0041,0;4.3408,-.4979,0;7.8046,-2.4983,0;5.2067,-.998,0;6.9387,-1.9982,0;6.0727,-1.4981,0;2.6037,-1.4989,0;9.5417,-1.4973,0;2.5985,2.5124,0;9.5469,-5.5086,0;4.3394,1.5081,0;7.806,-4.5043,0;-.4327,-.2506,0;12.5781,-2.7456,0;-.4337,1.2544,0;12.5791,-4.2507,0;.8677,-.9978,0;11.2777,-1.9984,0;.8679,2.0135,0;11.2775,-5.0097,0;4.5908,-.0649,0;4.0907,-.9309,0;7.5546,-2.9313,0;8.0547,-2.0653,0;5.4568,-.565,0;4.9567,-1.431,0;6.6886,-2.4312,0;7.1887,-1.5652,0;6.3228,-1.0651,0;5.8226,-1.9311,0;
Duplicates	CHEMBL103920_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t1.sdf