CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6623_t0 (2951)

Formula C₂₃H₂₂O₆

MW 394.42

InChIKey XRVLGJCHUWXTDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.7108

PSA 100.13

MR 113.783

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.62638

PM7_Total_Energy_ev -4892.80179

PM7_Electronic_Energy_ev -42096.13859

PM7_Dipole_Debye 2.34039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 367.85

PM7_COSMO_Volue_cubic_ang 454.49

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.055342249967654

OPENEYE_Name 12-(1,1-dimethylallyl)-5,9,10-trihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one

SMILES c1cc(c(c2c1c(=O)c3c(o2)c(c4c(c3O)C=CC(O4)(C)C)C(C=C)(C)C)O)O

Canonical_SMILES C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C

InChI 1/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3

InChI_3D 1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3

AuxInfo 1/0/N:16,21,22,19,20,17,1,2,13,14,3,4,10,5,6,15,11,12,8,7,9,23,18,27,24,28,29,25,26/E:(2,3)(4,5)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d3;d4s6;s5d6;s2;s4d5;s7d10;s4;d13;s3s5;;d16;s14;s18;s18;;;s6s17s21s22;d15;s7s9;s8s18;s10;s11;s12;s1;s2;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;s29;/rC:.8679,-.4978,0;;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;4.3415,1.5149,0;1.7358,1.0056,0;5.2154,1.0084,0;3.4735,1.0078,0;0,1.0056,0;4.3422,-.5012,0;.8679,1.5134,0;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;3.4699,4.7634,0;4.3367,4.2649,0;6.958,.9998,0;7.5668,2.6405,0;7.9418,.8207,0;5.3385,3.2666,0;3.3385,3.2632,0;4.3385,3.2649,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;-.8675,1.5031,0;4.3423,-1.5012,0;.8679,2.5134,0;.8677,-.9978,0;-.4327,-.2506,0;6.0733,-1.0057,0;7.3845,-.2613,0;3.469,5.2634,0;3.0373,4.5126,0;4.7693,4.5156,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;8.0314,1.3126,0;7.8523,.3288,0;8.4337,.7311,0;5.3393,2.7666,0;5.3376,3.7666,0;5.8385,3.2675,0;3.3376,3.7632,0;3.3393,2.7632,0;2.8385,3.2623,0;-1.2998,1.2518,0;4.7754,-1.7511,0;.4349,2.7634,0;

Duplicates ChEBI6623_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6623_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6623_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6623_t0.sdf

Formula	C₂₃H₂₂O₆
MW	394.42
InChIKey	XRVLGJCHUWXTDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.7108
PSA	100.13
MR	113.783
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.62638
PM7_Total_Energy_ev	-4892.80179
PM7_Electronic_Energy_ev	-42096.13859
PM7_Dipole_Debye	2.34039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	367.85
PM7_COSMO_Volue_cubic_ang	454.49
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.055342249967654
OPENEYE_Name	12-(1,1-dimethylallyl)-5,9,10-trihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one
SMILES	c1cc(c(c2c1c(=O)c3c(o2)c(c4c(c3O)C=CC(O4)(C)C)C(C=C)(C)C)O)O
Canonical_SMILES	C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C
InChI	1/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3
InChI_3D	1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3
AuxInfo	1/0/N:16,21,22,19,20,17,1,2,13,14,3,4,10,5,6,15,11,12,8,7,9,23,18,27,24,28,29,25,26/E:(2,3)(4,5)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d3;d4s6;s5d6;s2;s4d5;s7d10;s4;d13;s3s5;;d16;s14;s18;s18;;;s6s17s21s22;d15;s7s9;s8s18;s10;s11;s12;s1;s2;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;s29;/rC:.8679,-.4978,0;;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;4.3415,1.5149,0;1.7358,1.0056,0;5.2154,1.0084,0;3.4735,1.0078,0;0,1.0056,0;4.3422,-.5012,0;.8679,1.5134,0;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;3.4699,4.7634,0;4.3367,4.2649,0;6.958,.9998,0;7.5668,2.6405,0;7.9418,.8207,0;5.3385,3.2666,0;3.3385,3.2632,0;4.3385,3.2649,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;-.8675,1.5031,0;4.3423,-1.5012,0;.8679,2.5134,0;.8677,-.9978,0;-.4327,-.2506,0;6.0733,-1.0057,0;7.3845,-.2613,0;3.469,5.2634,0;3.0373,4.5126,0;4.7693,4.5156,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;8.0314,1.3126,0;7.8523,.3288,0;8.4337,.7311,0;5.3393,2.7666,0;5.3376,3.7666,0;5.8385,3.2675,0;3.3376,3.7632,0;3.3393,2.7632,0;2.8385,3.2623,0;-1.2998,1.2518,0;4.7754,-1.7511,0;.4349,2.7634,0;
Duplicates	ChEBI6623_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6623_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6623_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6623_t0.sdf