CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184859_s0 (99549)

Formula C₂₅H₂₆O₆

MW 422.48

InChIKey XCEZBQHYBPOJIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 5.3158

PSA 107.22

MR 122.023

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.22352

PM7_Total_Energy_ev -5193.03754

PM7_Electronic_Energy_ev -42410.24594

PM7_Dipole_Debye 2.8063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 448.23

PM7_COSMO_Volue_cubic_ang 508.99

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.996026884103863

OPENEYE_Name (~{E})-1-[(2~{S})-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one

SMILES c1cc(c(cc1O)C=CC(=O)c2c(cc3c(c2O)C=CC(O3)(C)CCC=C(C)C)O)O

Canonical_SMILES CC(=CCC[C@@]1(C)C=Cc2c(O1)cc(c(c2O)C(=O)/C=C/c1cc(O)ccc1O)O)C

InChI 1/C25H26O6/c1-15(2)5-4-11-25(3)12-10-18-22(31-25)14-21(29)23(24(18)30)20(28)8-6-16-13-17(26)7-9-19(16)27/h5-10,12-14,26-27,29-30H,4,11H2,1-3H3

InChI_3D 1S/C25H26O6/c1-15(2)5-4-11-25(3)12-10-18-22(31-25)14-21(29)23(24(18)30)20(28)8-6-16-13-17(26)7-9-19(16)27/h5-10,12-14,26-27,29-30H,4,11H2,1-3H3/b8-6+/t25-/m0/s1

AuxInfo 1/0/N:21,22,23,24,17,15,1,16,2,13,25,14,3,4,19,6,9,5,10,18,11,8,7,12,20,28,29,26,30,31,27/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;d4s5;s1d3;s2d6;s4d7;d5s7;s5;d13;s6;w15;;s7s16;d17;s14;s19;s19;s20;s17;s20s24;d18;s8s20;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;/rC:-1.7338,-5.0076,0;-.8625,-4.5064,0;-2.599,-3.5038,0;.868,1.5138,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.7374,1.0057,0;-2.5976,-4.5038,0;-.855,-3.5012,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;6.4308,.4766,0;-.8653,-.5013,0;6.7709,-.4638,0;3.4774,1.0034,0;7.7554,-.6394,0;6.1266,-1.2285,0;4.0803,2.6463,0;5.4463,.6522,0;4.4619,.8278,0;-1.732,-.0025,0;2.6052,1.5109,0;-3.4644,-5.0025,0;.0117,-3.0025,0;-.8675,1.5031,0;.8675,-1.4978,0;-1.7352,-5.5076,0;-.4306,-4.7583,0;-3.032,-3.2538,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1625,-1.7531,0;-.4305,-1.7506,0;6.7529,.859,0;7.8432,-.1472,0;7.6676,-1.1316,0;8.2476,-.7272,0;5.7442,-.9064,0;6.509,-1.5507,0;5.8045,-1.6109,0;4.5497,2.474,0;3.611,2.8185,0;4.2526,3.1156,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-3.897,-4.7519,0;.4444,-3.2532,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI184859_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184859_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184859_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184859_s0.sdf

Formula	C₂₅H₂₆O₆
MW	422.48
InChIKey	XCEZBQHYBPOJIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	5.3158
PSA	107.22
MR	122.023
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.22352
PM7_Total_Energy_ev	-5193.03754
PM7_Electronic_Energy_ev	-42410.24594
PM7_Dipole_Debye	2.8063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	448.23
PM7_COSMO_Volue_cubic_ang	508.99
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.996026884103863
OPENEYE_Name	(~{E})-1-[(2~{S})-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1O)C=CC(=O)c2c(cc3c(c2O)C=CC(O3)(C)CCC=C(C)C)O)O
Canonical_SMILES	CC(=CCC[C@@]1(C)C=Cc2c(O1)cc(c(c2O)C(=O)/C=C/c1cc(O)ccc1O)O)C
InChI	1/C25H26O6/c1-15(2)5-4-11-25(3)12-10-18-22(31-25)14-21(29)23(24(18)30)20(28)8-6-16-13-17(26)7-9-19(16)27/h5-10,12-14,26-27,29-30H,4,11H2,1-3H3
InChI_3D	1S/C25H26O6/c1-15(2)5-4-11-25(3)12-10-18-22(31-25)14-21(29)23(24(18)30)20(28)8-6-16-13-17(26)7-9-19(16)27/h5-10,12-14,26-27,29-30H,4,11H2,1-3H3/b8-6+/t25-/m0/s1
AuxInfo	1/0/N:21,22,23,24,17,15,1,16,2,13,25,14,3,4,19,6,9,5,10,18,11,8,7,12,20,28,29,26,30,31,27/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;;d4s5;s1d3;s2d6;s4d7;d5s7;s5;d13;s6;w15;;s7s16;d17;s14;s19;s19;s20;s17;s20s24;d18;s8s20;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;s31;/rC:-1.7338,-5.0076,0;-.8625,-4.5064,0;-2.599,-3.5038,0;.868,1.5138,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.7374,1.0057,0;-2.5976,-4.5038,0;-.855,-3.5012,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;6.4308,.4766,0;-.8653,-.5013,0;6.7709,-.4638,0;3.4774,1.0034,0;7.7554,-.6394,0;6.1266,-1.2285,0;4.0803,2.6463,0;5.4463,.6522,0;4.4619,.8278,0;-1.732,-.0025,0;2.6052,1.5109,0;-3.4644,-5.0025,0;.0117,-3.0025,0;-.8675,1.5031,0;.8675,-1.4978,0;-1.7352,-5.5076,0;-.4306,-4.7583,0;-3.032,-3.2538,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1625,-1.7531,0;-.4305,-1.7506,0;6.7529,.859,0;7.8432,-.1472,0;7.6676,-1.1316,0;8.2476,-.7272,0;5.7442,-.9064,0;6.509,-1.5507,0;5.8045,-1.6109,0;4.5497,2.474,0;3.611,2.8185,0;4.2526,3.1156,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-3.897,-4.7519,0;.4444,-3.2532,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI184859_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184859_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184859_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184859_s0.sdf