CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111803 (12894)

Formula C₃₀H₂₀O₆

MW 476.48

InChIKey DDVPKYAXLZBBBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 5.5172

PSA 86.74

MR 132.482

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.24892

PM7_Total_Energy_ev -5725.50047

PM7_Electronic_Energy_ev -50057.73478

PM7_Dipole_Debye 1.51586

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.775

PM7_LUMO_Energy_ev -1.642

PM7_COSMO_Area_square_ang 467.84

PM7_COSMO_Volue_cubic_ang 539.82

PM7_Electron_Affinity_ev 1.642

PM7_Ionization_Energy_ev 9.775

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.7085

PM7_Electronigativity_ev 5.7085

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 4.006759160211484

OPENEYE_Name [5-(4-methylbenzoyl)oxy-9,10-dioxo-1-anthryl] 4-methylbenzoate

SMILES c1cc2c(c(c1)OC(=O)c3ccc(cc3)C)C(=O)c4cccc(c4C2=O)OC(=O)c5ccc(cc5)C

Canonical_SMILES O=C(c1ccc(cc1)C)Oc1cccc2c1C(=O)c1c(C2=O)c(ccc1)OC(=O)c1ccc(cc1)C

InChI 1/C30H20O6/c1-17-9-13-19(14-10-17)29(33)35-23-7-3-5-21-25(23)27(31)22-6-4-8-24(26(22)28(21)32)36-30(34)20-15-11-18(2)12-16-20/h3-16H,1-2H3

InChI_3D 1S/C30H20O6/c1-17-9-13-19(14-10-17)29(33)35-23-7-3-5-21-25(23)27(31)22-6-4-8-24(26(22)28(21)32)36-30(34)20-15-11-18(2)12-16-20/h3-16H,1-2H3

AuxInfo 1/0/N:29,30,1,2,3,4,13,14,9,10,11,12,5,6,7,8,21,22,19,20,15,16,23,24,17,18,26,25,27,28,32,31,33,34,35,36/E:(1,2)(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)(31,32)(33,34)(35,36)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;s3;s4;d15;d16;s5d6;s7d8;s9d10;s11d12;d13s17;d14s18;s15s18;s16s17;s19;s20;s21;s22;d25;d26;d27;d28;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-.8666,-3.4947,0;.8684,-3.4953,0;6.0685,5.2654,0;4.3335,5.2624,0;-.8669,-4.4999,0;.8681,-4.5005,0;6.0668,6.2706,0;4.3318,6.2676,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.0011,-2.9975,0;5.2019,4.7664,0;.0004,-5.0079,0;5.1984,6.7768,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;.0014,-1.9975,0;5.2049,3.0164,0;.0001,-6.0079,0;5.1967,7.7768,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8645,-1.4972,0;6.0718,2.5179,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-1.2992,-3.244,0;1.3011,-3.2448,0;6.5016,5.0155,0;3.9013,5.011,0;-1.3007,-4.7485,0;1.3017,-4.7494,0;6.5001,6.5201,0;3.8976,6.5156,0;-.4327,-.2506,0;5.6486,1.2581,0;-.4999,-6.0078,0;.5001,-6.0081,0;-.0001,-6.5079,0;5.6967,7.7777,0;4.6967,7.7759,0;5.1958,8.2768,0;

Duplicates CHEMBL111803

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111803.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111803.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111803.sdf

Formula	C₃₀H₂₀O₆
MW	476.48
InChIKey	DDVPKYAXLZBBBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	5.5172
PSA	86.74
MR	132.482
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.24892
PM7_Total_Energy_ev	-5725.50047
PM7_Electronic_Energy_ev	-50057.73478
PM7_Dipole_Debye	1.51586
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.775
PM7_LUMO_Energy_ev	-1.642
PM7_COSMO_Area_square_ang	467.84
PM7_COSMO_Volue_cubic_ang	539.82
PM7_Electron_Affinity_ev	1.642
PM7_Ionization_Energy_ev	9.775
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.7085
PM7_Electronigativity_ev	5.7085
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	4.006759160211484
OPENEYE_Name	[5-(4-methylbenzoyl)oxy-9,10-dioxo-1-anthryl] 4-methylbenzoate
SMILES	c1cc2c(c(c1)OC(=O)c3ccc(cc3)C)C(=O)c4cccc(c4C2=O)OC(=O)c5ccc(cc5)C
Canonical_SMILES	O=C(c1ccc(cc1)C)Oc1cccc2c1C(=O)c1c(C2=O)c(ccc1)OC(=O)c1ccc(cc1)C
InChI	1/C30H20O6/c1-17-9-13-19(14-10-17)29(33)35-23-7-3-5-21-25(23)27(31)22-6-4-8-24(26(22)28(21)32)36-30(34)20-15-11-18(2)12-16-20/h3-16H,1-2H3
InChI_3D	1S/C30H20O6/c1-17-9-13-19(14-10-17)29(33)35-23-7-3-5-21-25(23)27(31)22-6-4-8-24(26(22)28(21)32)36-30(34)20-15-11-18(2)12-16-20/h3-16H,1-2H3
AuxInfo	1/0/N:29,30,1,2,3,4,13,14,9,10,11,12,5,6,7,8,21,22,19,20,15,16,23,24,17,18,26,25,27,28,32,31,33,34,35,36/E:(1,2)(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)(31,32)(33,34)(35,36)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;s3;s4;d15;d16;s5d6;s7d8;s9d10;s11d12;d13s17;d14s18;s15s18;s16s17;s19;s20;s21;s22;d25;d26;d27;d28;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;-.8666,-3.4947,0;.8684,-3.4953,0;6.0685,5.2654,0;4.3335,5.2624,0;-.8669,-4.4999,0;.8681,-4.5005,0;6.0668,6.2706,0;4.3318,6.2676,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.0011,-2.9975,0;5.2019,4.7664,0;.0004,-5.0079,0;5.1984,6.7768,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;.0014,-1.9975,0;5.2049,3.0164,0;.0001,-6.0079,0;5.1967,7.7768,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8645,-1.4972,0;6.0718,2.5179,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;-1.2992,-3.244,0;1.3011,-3.2448,0;6.5016,5.0155,0;3.9013,5.011,0;-1.3007,-4.7485,0;1.3017,-4.7494,0;6.5001,6.5201,0;3.8976,6.5156,0;-.4327,-.2506,0;5.6486,1.2581,0;-.4999,-6.0078,0;.5001,-6.0081,0;-.0001,-6.5079,0;5.6967,7.7777,0;4.6967,7.7759,0;5.1958,8.2768,0;
Duplicates	CHEMBL111803
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111803.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111803.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111803.sdf