CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103920_t0 (4036)

Formula C₂₅H₂₀O₆

MW 416.43

InChIKey OUZFTZXYMYKLAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.7195

PSA 108.74

MR 113.551

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.19439

PM7_Total_Energy_ev -5111.26314

PM7_Electronic_Energy_ev -39615.23205

PM7_Dipole_Debye 3.28041

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -1.87

PM7_COSMO_Area_square_ang 423.44

PM7_COSMO_Volue_cubic_ang 478.13

PM7_Electron_Affinity_ev 1.87

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.8585

PM7_Electronigativity_ev 5.8585

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 4.3026228218628555

OPENEYE_Name 2-hydroxy-3-[5-(3-hydroxy-1,4-dioxo-2-naphthyl)pentyl]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)O)CCCCCC3=C(C(=O)c4ccccc4C3=O)O

Canonical_SMILES OC1=C(CCCCCC2=C(O)C(=O)c3c(C2=O)cccc3)C(=O)c2c(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/h4-11,30-31H,1-3,12-13H2

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/h4-11,30-31H,1-3,12-13H2

AuxInfo 1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;s13;s14;s15d17;s16d18;s17;s18;s21;s22;s23s24;d13;d14;d15;d16;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/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;4.3393,2.0081,0;7.8061,-5.0043,0;

Duplicates CHEMBL103920_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t0.sdf

Formula	C₂₅H₂₀O₆
MW	416.43
InChIKey	OUZFTZXYMYKLAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.7195
PSA	108.74
MR	113.551
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.19439
PM7_Total_Energy_ev	-5111.26314
PM7_Electronic_Energy_ev	-39615.23205
PM7_Dipole_Debye	3.28041
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-1.87
PM7_COSMO_Area_square_ang	423.44
PM7_COSMO_Volue_cubic_ang	478.13
PM7_Electron_Affinity_ev	1.87
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.8585
PM7_Electronigativity_ev	5.8585
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	4.3026228218628555
OPENEYE_Name	2-hydroxy-3-[5-(3-hydroxy-1,4-dioxo-2-naphthyl)pentyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)CCCCCC3=C(C(=O)c4ccccc4C3=O)O
Canonical_SMILES	OC1=C(CCCCCC2=C(O)C(=O)c3c(C2=O)cccc3)C(=O)c2c(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/h4-11,30-31H,1-3,12-13H2
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/h4-11,30-31H,1-3,12-13H2
AuxInfo	1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;s13;s14;s15d17;s16d18;s17;s18;s21;s22;s23s24;d13;d14;d15;d16;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;/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;4.3393,2.0081,0;7.8061,-5.0043,0;
Duplicates	CHEMBL103920_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103920_t0.sdf