CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178579_s0 (94700)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey YLMPUSYATCNAJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

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 3.4

logP 5.4875

PSA 100.13

MR 121.671

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.4093

PM7_Total_Energy_ev -5166.16387

PM7_Electronic_Energy_ev -42651.52401

PM7_Dipole_Debye 4.05576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 433.23

PM7_COSMO_Volue_cubic_ang 494.62

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.931330269453538

OPENEYE_Name (2~{S})-8-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)pyrano[3,2-g]chromen-6-one

SMILES c1cc(cc(c1c2cc(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)CCC=C(C)C)O)O

Canonical_SMILES CC(=CCC[C@@]1(C)C=Cc2c(O1)cc1c(c2O)c(=O)cc(o1)c1ccc(cc1O)O)C

InChI 1/C25H24O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-13,26-27,29H,4,9H2,1-3H3

InChI_3D 1S/C25H24O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-13,26-27,29H,4,9H2,1-3H3/t25-/m0/s1

AuxInfo 1/0/N:21,22,23,24,18,2,1,13,25,15,4,14,3,19,10,5,6,11,17,16,8,9,7,12,20,29,30,26,31,27,28/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;;d13;s5d14;s7s14;;d18;s15;s19;s19;s20;s18;s20s24;d17;s9s16;s8s20;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:-1.7351,-1.0029,0;-2.6004,-1.5041,0;2.6038,-1.5045,0;-1.7351,-3.0081,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6049,-2.5041,0;-.8609,-2.512,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;6.2378,-3.8259,0;7.2223,-4.001,0;5.2158,-1.0053,0;7.8662,-3.2358,0;7.563,-4.9411,0;6.9394,-.7023,0;5.8971,-2.8857,0;5.5565,-1.9455,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4724,-3.0015,0;.0043,-3.0133,0;2.5985,1.5067,0;-1.735,-.5029,0;-3.0331,-1.2534,0;2.6033,-2.0045,0;-1.7374,-3.508,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;5.9158,-4.2084,0;8.2488,-3.5578,0;7.4837,-2.9139,0;8.1882,-2.8533,0;8.0331,-4.7708,0;7.0929,-5.1115,0;7.7333,-5.4112,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;5.427,-3.056,0;6.3672,-2.7154,0;6.0265,-1.7752,0;5.0864,-2.1158,0;-3.4739,-3.5015,0;.4377,-2.764,0;2.1648,1.7555,0;

Duplicates ChEBI178579_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178579_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178579_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178579_s0.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	YLMPUSYATCNAJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
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	3.4
logP	5.4875
PSA	100.13
MR	121.671
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.4093
PM7_Total_Energy_ev	-5166.16387
PM7_Electronic_Energy_ev	-42651.52401
PM7_Dipole_Debye	4.05576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	433.23
PM7_COSMO_Volue_cubic_ang	494.62
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.931330269453538
OPENEYE_Name	(2~{S})-8-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)pyrano[3,2-g]chromen-6-one
SMILES	c1cc(cc(c1c2cc(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)CCC=C(C)C)O)O
Canonical_SMILES	CC(=CCC[C@@]1(C)C=Cc2c(O1)cc1c(c2O)c(=O)cc(o1)c1ccc(cc1O)O)C
InChI	1/C25H24O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-13,26-27,29H,4,9H2,1-3H3
InChI_3D	1S/C25H24O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-13,26-27,29H,4,9H2,1-3H3/t25-/m0/s1
AuxInfo	1/0/N:21,22,23,24,18,2,1,13,25,15,4,14,3,19,10,5,6,11,17,16,8,9,7,12,20,29,30,26,31,27,28/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;;d13;s5d14;s7s14;;d18;s15;s19;s19;s20;s18;s20s24;d17;s9s16;s8s20;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:-1.7351,-1.0029,0;-2.6004,-1.5041,0;2.6038,-1.5045,0;-1.7351,-3.0081,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6049,-2.5041,0;-.8609,-2.512,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;6.2378,-3.8259,0;7.2223,-4.001,0;5.2158,-1.0053,0;7.8662,-3.2358,0;7.563,-4.9411,0;6.9394,-.7023,0;5.8971,-2.8857,0;5.5565,-1.9455,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4724,-3.0015,0;.0043,-3.0133,0;2.5985,1.5067,0;-1.735,-.5029,0;-3.0331,-1.2534,0;2.6033,-2.0045,0;-1.7374,-3.508,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;5.9158,-4.2084,0;8.2488,-3.5578,0;7.4837,-2.9139,0;8.1882,-2.8533,0;8.0331,-4.7708,0;7.0929,-5.1115,0;7.7333,-5.4112,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;5.427,-3.056,0;6.3672,-2.7154,0;6.0265,-1.7752,0;5.0864,-2.1158,0;-3.4739,-3.5015,0;.4377,-2.764,0;2.1648,1.7555,0;
Duplicates	ChEBI178579_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178579_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178579_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178579_s0.sdf