CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190826_t0 (104708)

Formula C₂₄H₂₄O₆

MW 408.45

InChIKey HQWHKELJHUFLGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 5.0589

PSA 89.13

MR 118.369

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.389

PM7_Total_Energy_ev -5043.15295

PM7_Electronic_Energy_ev -42597.82642

PM7_Dipole_Debye 3.11216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 403.63

PM7_COSMO_Volue_cubic_ang 473.56

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 2.910598847406665

OPENEYE_Name 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one

SMILES c1c2c(c(c3c1oc4cc(c(c(c4c3=O)CC=C(C)C)OC)O)O)C=CC(O2)(C)C

Canonical_SMILES COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C

InChI 1/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3

InChI_3D 1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3

AuxInfo 1/0/N:19,20,21,22,23,16,24,13,14,2,1,17,4,6,10,7,9,8,3,5,11,15,12,18,28,29,25,30,26,27/E:(1,2)(3,4)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d1s4;s1d5;d2s3;s2;d4s5;s6d10;s4;d13;s3s5;;d16;s14;s17;s17;s18;s18;;s6s16;d15;s8s9;s7s18;s10;s11;s12s23;s1;s2;s13;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:4.3415,1.5149,0;.8679,1.5134,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;.8679,-.4978,0;5.2154,1.0084,0;3.4735,1.0078,0;1.7358,1.0056,0;0,1.0056,0;4.3422,-.5012,0;;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;.8673,-2.4978,0;.0011,-2.9975,0;6.958,.9998,0;.0007,-3.9975,0;-.8648,-2.4972,0;7.5668,2.6405,0;8.6797,.6863,0;-1.732,-.0025,0;.8676,-1.4978,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;-.8675,1.5031,0;4.3423,-1.5012,0;-.8653,-.5012,0;4.3406,2.0149,0;.8679,2.0134,0;6.0733,-1.0057,0;7.3845,-.2613,0;1.3002,-2.7479,0;-.4993,-3.9974,0;.5007,-3.9977,0;.0006,-4.4975,0;-.6147,-2.0643,0;-1.1149,-2.9302,0;-1.2977,-2.2471,0;8.0356,2.4665,0;7.0981,2.8144,0;7.7408,3.1092,0;8.7693,1.1782,0;8.5901,.1944,0;9.1716,.5968,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;1.3676,-1.498,0;.3676,-1.4976,0;-.8689,2.0031,0;3.9094,-1.7513,0;

Duplicates ChEBI190826_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t0.sdf

Formula	C₂₄H₂₄O₆
MW	408.45
InChIKey	HQWHKELJHUFLGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	5.0589
PSA	89.13
MR	118.369
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.389
PM7_Total_Energy_ev	-5043.15295
PM7_Electronic_Energy_ev	-42597.82642
PM7_Dipole_Debye	3.11216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	403.63
PM7_COSMO_Volue_cubic_ang	473.56
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	2.910598847406665
OPENEYE_Name	5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
SMILES	c1c2c(c(c3c1oc4cc(c(c(c4c3=O)CC=C(C)C)OC)O)O)C=CC(O2)(C)C
Canonical_SMILES	COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C
InChI	1/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
InChI_3D	1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
AuxInfo	1/0/N:19,20,21,22,23,16,24,13,14,2,1,17,4,6,10,7,9,8,3,5,11,15,12,18,28,29,25,30,26,27/E:(1,2)(3,4)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d1s4;s1d5;d2s3;s2;d4s5;s6d10;s4;d13;s3s5;;d16;s14;s17;s17;s18;s18;;s6s16;d15;s8s9;s7s18;s10;s11;s12s23;s1;s2;s13;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:4.3415,1.5149,0;.8679,1.5134,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;.8679,-.4978,0;5.2154,1.0084,0;3.4735,1.0078,0;1.7358,1.0056,0;0,1.0056,0;4.3422,-.5012,0;;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;.8673,-2.4978,0;.0011,-2.9975,0;6.958,.9998,0;.0007,-3.9975,0;-.8648,-2.4972,0;7.5668,2.6405,0;8.6797,.6863,0;-1.732,-.0025,0;.8676,-1.4978,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;-.8675,1.5031,0;4.3423,-1.5012,0;-.8653,-.5012,0;4.3406,2.0149,0;.8679,2.0134,0;6.0733,-1.0057,0;7.3845,-.2613,0;1.3002,-2.7479,0;-.4993,-3.9974,0;.5007,-3.9977,0;.0006,-4.4975,0;-.6147,-2.0643,0;-1.1149,-2.9302,0;-1.2977,-2.2471,0;8.0356,2.4665,0;7.0981,2.8144,0;7.7408,3.1092,0;8.7693,1.1782,0;8.5901,.1944,0;9.1716,.5968,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;1.3676,-1.498,0;.3676,-1.4976,0;-.8689,2.0031,0;3.9094,-1.7513,0;
Duplicates	ChEBI190826_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190826_t0.sdf