CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9294 (4216)

Formula C₂₆H₂₂O₆

MW 430.46

InChIKey GCLHKQZTLUKUTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 5.5044

PSA 115.06

MR 125.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.72713

PM7_Total_Energy_ev -5262.60798

PM7_Electronic_Energy_ev -44202.21582

PM7_Dipole_Debye 1.92449

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 419.12

PM7_COSMO_Volue_cubic_ang 489.34

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 2.8514287978863937

OPENEYE_Name 1-[7-(7-acetyl-1,8-dihydroxy-6-methyl-2-naphthyl)-1,8-dihydroxy-3-methyl-2-naphthyl]ethanone

SMILES c1cc(c(c2c1cc(c(c2O)C(=O)C)C)O)c3ccc4cc(c(c(c4c3O)O)C(=O)C)C

Canonical_SMILES CC(=O)c1c(C)cc2c(c1O)c(O)c(cc2)c1ccc2c(c1O)c(O)c(c(c2)C)C(=O)C

InChI 1/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3

InChI_3D 1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3

AuxInfo 1/0/N:23,24,25,26,1,2,3,4,5,6,15,16,21,22,7,8,11,12,13,14,9,10,17,18,19,20,27,28,29,30,31,32/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:54nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s7;s8;s3;s4s11;;;s5d13;s6d14;s9d11;s10d12;d9s13;d10s14;s13;s14;s15;s16;s21;s22;d21;d22;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;s31;s32;/rC:.8679,1.5135,0;-2.61,-.5011,0;0,1.0057,0;-1.7377,-.0009,0;2.6012,1.5124,0;-3.4714,-2.0051,0;1.7358,1.0057,0;-2.6013,-1.5066,0;1.7371,0,0;-1.7296,-2.0081,0;;-.8653,-.5012,0;3.4748,.0022,0;-2.5961,-3.5143,0;3.4735,1.0079,0;-3.4678,-3.0128,0;.8679,-.4978,0;-.8653,-1.5018,0;2.6038,-.4989,0;-1.728,-3.0081,0;4.3408,-.4979,0;-2.5909,-5.2643,0;4.3394,1.5081,0;-4.3325,-3.5151,0;5.2069,.002,0;-3.4554,-5.7669,0;4.3406,-1.4979,0;-1.7234,-5.7618,0;.8676,-1.4978,0;.0023,-1.999,0;2.6037,-1.4989,0;-.8605,-3.5055,0;.8679,2.0135,0;-3.0437,-.2523,0;-.4337,1.2544,0;-1.7377,.4991,0;2.5999,2.0124,0;-3.9045,-1.7552,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-4.0814,-3.9474,0;-4.5837,-3.0827,0;-4.7649,-3.7662,0;4.9569,.435,0;5.4568,-.431,0;5.6399,.2519,0;-3.7067,-5.3346,0;-3.2041,-6.1992,0;-3.8877,-6.0182,0;1.3005,-1.7479,0;.0039,-2.499,0;3.0367,-1.749,0;-.8591,-4.0055,0;

Duplicates ChEBI9294

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9294.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9294.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9294.sdf

Formula	C₂₆H₂₂O₆
MW	430.46
InChIKey	GCLHKQZTLUKUTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	5.5044
PSA	115.06
MR	125.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.72713
PM7_Total_Energy_ev	-5262.60798
PM7_Electronic_Energy_ev	-44202.21582
PM7_Dipole_Debye	1.92449
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	419.12
PM7_COSMO_Volue_cubic_ang	489.34
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	2.8514287978863937
OPENEYE_Name	1-[7-(7-acetyl-1,8-dihydroxy-6-methyl-2-naphthyl)-1,8-dihydroxy-3-methyl-2-naphthyl]ethanone
SMILES	c1cc(c(c2c1cc(c(c2O)C(=O)C)C)O)c3ccc4cc(c(c(c4c3O)O)C(=O)C)C
Canonical_SMILES	CC(=O)c1c(C)cc2c(c1O)c(O)c(cc2)c1ccc2c(c1O)c(O)c(c(c2)C)C(=O)C
InChI	1/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3
InChI_3D	1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3
AuxInfo	1/0/N:23,24,25,26,1,2,3,4,5,6,15,16,21,22,7,8,11,12,13,14,9,10,17,18,19,20,27,28,29,30,31,32/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:54nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s7;s8;s3;s4s11;;;s5d13;s6d14;s9d11;s10d12;d9s13;d10s14;s13;s14;s15;s16;s21;s22;d21;d22;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;s31;s32;/rC:.8679,1.5135,0;-2.61,-.5011,0;0,1.0057,0;-1.7377,-.0009,0;2.6012,1.5124,0;-3.4714,-2.0051,0;1.7358,1.0057,0;-2.6013,-1.5066,0;1.7371,0,0;-1.7296,-2.0081,0;;-.8653,-.5012,0;3.4748,.0022,0;-2.5961,-3.5143,0;3.4735,1.0079,0;-3.4678,-3.0128,0;.8679,-.4978,0;-.8653,-1.5018,0;2.6038,-.4989,0;-1.728,-3.0081,0;4.3408,-.4979,0;-2.5909,-5.2643,0;4.3394,1.5081,0;-4.3325,-3.5151,0;5.2069,.002,0;-3.4554,-5.7669,0;4.3406,-1.4979,0;-1.7234,-5.7618,0;.8676,-1.4978,0;.0023,-1.999,0;2.6037,-1.4989,0;-.8605,-3.5055,0;.8679,2.0135,0;-3.0437,-.2523,0;-.4337,1.2544,0;-1.7377,.4991,0;2.5999,2.0124,0;-3.9045,-1.7552,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-4.0814,-3.9474,0;-4.5837,-3.0827,0;-4.7649,-3.7662,0;4.9569,.435,0;5.4568,-.431,0;5.6399,.2519,0;-3.7067,-5.3346,0;-3.2041,-6.1992,0;-3.8877,-6.0182,0;1.3005,-1.7479,0;.0039,-2.499,0;3.0367,-1.749,0;-.8591,-4.0055,0;
Duplicates	ChEBI9294
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9294.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9294.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9294.sdf