CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188791 (103080)

Formula C₂₆H₂₄O₆

MW 432.47

InChIKey RKTXVLKLLOLZRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 4.7212

PSA 71.06

MR 122.277

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.0462

PM7_Total_Energy_ev -5284.87338

PM7_Electronic_Energy_ev -43732.46312

PM7_Dipole_Debye 4.47402

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 472.02

PM7_COSMO_Volue_cubic_ang 522.94

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 3.65492659123991

OPENEYE_Name 2,3,6,7-tetraallyloxyanthracene-9,10-dione

SMILES c1c2c(cc(c1OCC=C)OCC=C)C(=O)c3cc(c(cc3C2=O)OCC=C)OCC=C

Canonical_SMILES C=CCOc1cc2c(cc1OCC=C)C(=O)c1c(C2=O)cc(c(c1)OCC=C)OCC=C

InChI 1/C26H24O6/c1-5-9-29-21-13-17-18(14-22(21)30-10-6-2)26(28)20-16-24(32-12-8-4)23(31-11-7-3)15-19(20)25(17)27/h5-8,13-16H,1-4,9-12H2

InChI_3D 1S/C26H24O6/c1-5-9-29-21-13-17-18(14-22(21)30-10-6-2)26(28)20-16-24(32-12-8-4)23(31-11-7-3)15-19(20)25(17)27/h5-8,13-16H,1-4,9-12H2

AuxInfo 1/0/N:15,16,17,18,19,20,21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,29,30,31,32/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5s7;s6s8;;;;;d15;d16;d17;d18;s19;s20;s21;s22;d13;d14;s9s23;s10s24;s11s25;s12s26;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-1.7278,-3.0025,0;-3.4641,.9956,0;8.6799,-.0031,0;5.2173,4.0084,0;-.8625,-2.5012,0;-2.5966,.4981,0;7.8144,.4977,0;6.083,3.5078,0;-.8639,-1.5012,0;-1.732,1.0006,0;6.9479,-.0014,0;6.0824,2.5078,0;2.6029,-1.4989,0;2.5985,2.5123,0;-.8653,-.5012,0;-.8675,1.5031,0;6.0813,-.5006,0;6.0817,1.5078,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;-1.7271,-3.5025,0;-2.1612,-2.7531,0;-3.8964,.7443,0;-3.4655,1.4956,0;9.1132,.2464,0;8.6794,-.5031,0;5.2176,4.5084,0;4.7841,3.7587,0;-.4291,-2.7506,0;-2.5952,-.0019,0;7.8149,.9977,0;6.5162,3.7576,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.9833,1.4329,0;-1.4808,.5683,0;7.1974,-.4347,0;6.6983,.4318,0;6.5824,2.5075,0;5.5824,2.5082,0;

Duplicates ChEBI188791

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188791.sdf

Formula	C₂₆H₂₄O₆
MW	432.47
InChIKey	RKTXVLKLLOLZRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	4.7212
PSA	71.06
MR	122.277
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.0462
PM7_Total_Energy_ev	-5284.87338
PM7_Electronic_Energy_ev	-43732.46312
PM7_Dipole_Debye	4.47402
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	472.02
PM7_COSMO_Volue_cubic_ang	522.94
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	3.65492659123991
OPENEYE_Name	2,3,6,7-tetraallyloxyanthracene-9,10-dione
SMILES	c1c2c(cc(c1OCC=C)OCC=C)C(=O)c3cc(c(cc3C2=O)OCC=C)OCC=C
Canonical_SMILES	C=CCOc1cc2c(cc1OCC=C)C(=O)c1c(C2=O)cc(c(c1)OCC=C)OCC=C
InChI	1/C26H24O6/c1-5-9-29-21-13-17-18(14-22(21)30-10-6-2)26(28)20-16-24(32-12-8-4)23(31-11-7-3)15-19(20)25(17)27/h5-8,13-16H,1-4,9-12H2
InChI_3D	1S/C26H24O6/c1-5-9-29-21-13-17-18(14-22(21)30-10-6-2)26(28)20-16-24(32-12-8-4)23(31-11-7-3)15-19(20)25(17)27/h5-8,13-16H,1-4,9-12H2
AuxInfo	1/0/N:15,16,17,18,19,20,21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,14,27,28,29,30,31,32/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5s7;s6s8;;;;;d15;d16;d17;d18;s19;s20;s21;s22;d13;d14;s9s23;s10s24;s11s25;s12s26;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;;0,1.0056,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-1.7278,-3.0025,0;-3.4641,.9956,0;8.6799,-.0031,0;5.2173,4.0084,0;-.8625,-2.5012,0;-2.5966,.4981,0;7.8144,.4977,0;6.083,3.5078,0;-.8639,-1.5012,0;-1.732,1.0006,0;6.9479,-.0014,0;6.0824,2.5078,0;2.6029,-1.4989,0;2.5985,2.5123,0;-.8653,-.5012,0;-.8675,1.5031,0;6.0813,-.5006,0;6.0817,1.5078,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;-1.7271,-3.5025,0;-2.1612,-2.7531,0;-3.8964,.7443,0;-3.4655,1.4956,0;9.1132,.2464,0;8.6794,-.5031,0;5.2176,4.5084,0;4.7841,3.7587,0;-.4291,-2.7506,0;-2.5952,-.0019,0;7.8149,.9977,0;6.5162,3.7576,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-1.9833,1.4329,0;-1.4808,.5683,0;7.1974,-.4347,0;6.6983,.4318,0;6.5824,2.5075,0;5.5824,2.5082,0;
Duplicates	ChEBI188791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188791.sdf