CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185644 (100249)

Formula C₂₆H₃₂O₆

MW 440.54

InChIKey BIIFTUNBVKLFER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

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 2.79

logP 5.3505

PSA 107.22

MR 127.955

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.39224

PM7_Total_Energy_ev -5397.49506

PM7_Electronic_Energy_ev -46832.35934

PM7_Dipole_Debye 4.24458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 483.28

PM7_COSMO_Volue_cubic_ang 552.83

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 2.576762657446283

OPENEYE_Name 3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one

SMILES c1c(cc(c(c1CC=C(C)C)OC)O)CCC(=O)c2c(cc(c(c2O)CC=C(C)C)O)O

Canonical_SMILES COc1c(O)cc(cc1CC=C(C)C)CCC(=O)c1c(O)cc(c(c1O)CC=C(C)C)O

InChI 1/C26H32O6/c1-15(2)6-9-18-12-17(13-23(30)26(18)32-5)8-11-20(27)24-22(29)14-21(28)19(25(24)31)10-7-16(3)4/h6-7,12-14,28-31H,8-11H2,1-5H3

InChI_3D 1S/C26H32O6/c1-15(2)6-9-18-12-17(13-23(30)26(18)32-5)8-11-20(27)24-22(29)14-21(28)19(25(24)31)10-7-16(3)4/h6-7,12-14,28-31H,8-11H2,1-5H3

AuxInfo 1/0/N:18,19,20,21,22,13,14,25,23,24,26,1,2,3,16,17,5,6,7,15,10,9,8,4,11,12,27,30,29,28,31,32/E:(1,2)(3,4)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;;d2;d3s4;s3d7;d4s7;d6s8;;;s4;d13;d14;s16;s16;s17;s17;;s6s13;s7s14;s5;s15s25;d15;s8;s9;s10;s11;s12s22;s1;s2;s3;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-3.4948,0;-.866,-3.5,0;;-.8675,1.5027,0;-1.738,-5,0;.8675,1.5027,0;-1.7351,-2.9948,0;-2.607,-4.4948,0;-.8631,-4.5051,0;0,2.0104,0;-2.6025,2.4976,0;-1.7498,-7,0;0,-3,0;-3.467,1.995,0;-2.6187,-7.4948,0;-4.3345,2.4925,0;-3.4641,.995,0;-2.6246,-8.4948,0;-3.4818,-6.9897,0;-.866,3.5104,0;-1.735,2.0001,0;-1.7439,-6,0;0,-1,0;0,-2,0;.866,-3.5,0;1.735,2.0001,0;-1.7336,-1.9948,0;-3.4752,-4.991,0;.0015,-5.0077,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,-3.2435,0;-2.604,2.9976,0;-1.3182,-7.2525,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;-2.1246,-8.4978,0;-3.1246,-8.4919,0;-2.6276,-8.9948,0;-3.7343,-7.4213,0;-3.2292,-6.5582,0;-3.9133,-6.7372,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.2439,-6.0029,0;-2.2438,-5.997,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.7365,2.5001,0;-2.1662,-1.7442,0;-3.4774,-5.491,0;.4352,-4.759,0;

Duplicates ChEBI185644

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185644.sdf

Formula	C₂₆H₃₂O₆
MW	440.54
InChIKey	BIIFTUNBVKLFER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
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	2.79
logP	5.3505
PSA	107.22
MR	127.955
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.39224
PM7_Total_Energy_ev	-5397.49506
PM7_Electronic_Energy_ev	-46832.35934
PM7_Dipole_Debye	4.24458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	483.28
PM7_COSMO_Volue_cubic_ang	552.83
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	2.576762657446283
OPENEYE_Name	3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one
SMILES	c1c(cc(c(c1CC=C(C)C)OC)O)CCC(=O)c2c(cc(c(c2O)CC=C(C)C)O)O
Canonical_SMILES	COc1c(O)cc(cc1CC=C(C)C)CCC(=O)c1c(O)cc(c(c1O)CC=C(C)C)O
InChI	1/C26H32O6/c1-15(2)6-9-18-12-17(13-23(30)26(18)32-5)8-11-20(27)24-22(29)14-21(28)19(25(24)31)10-7-16(3)4/h6-7,12-14,28-31H,8-11H2,1-5H3
InChI_3D	1S/C26H32O6/c1-15(2)6-9-18-12-17(13-23(30)26(18)32-5)8-11-20(27)24-22(29)14-21(28)19(25(24)31)10-7-16(3)4/h6-7,12-14,28-31H,8-11H2,1-5H3
AuxInfo	1/0/N:18,19,20,21,22,13,14,25,23,24,26,1,2,3,16,17,5,6,7,15,10,9,8,4,11,12,27,30,29,28,31,32/E:(1,2)(3,4)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;;d2;d3s4;s3d7;d4s7;d6s8;;;s4;d13;d14;s16;s16;s17;s17;;s6s13;s7s14;s5;s15s25;d15;s8;s9;s10;s11;s12s22;s1;s2;s3;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6011,-3.4948,0;-.866,-3.5,0;;-.8675,1.5027,0;-1.738,-5,0;.8675,1.5027,0;-1.7351,-2.9948,0;-2.607,-4.4948,0;-.8631,-4.5051,0;0,2.0104,0;-2.6025,2.4976,0;-1.7498,-7,0;0,-3,0;-3.467,1.995,0;-2.6187,-7.4948,0;-4.3345,2.4925,0;-3.4641,.995,0;-2.6246,-8.4948,0;-3.4818,-6.9897,0;-.866,3.5104,0;-1.735,2.0001,0;-1.7439,-6,0;0,-1,0;0,-2,0;.866,-3.5,0;1.735,2.0001,0;-1.7336,-1.9948,0;-3.4752,-4.991,0;.0015,-5.0077,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,-3.2435,0;-2.604,2.9976,0;-1.3182,-7.2525,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;-2.1246,-8.4978,0;-3.1246,-8.4919,0;-2.6276,-8.9948,0;-3.7343,-7.4213,0;-3.2292,-6.5582,0;-3.9133,-6.7372,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.2439,-6.0029,0;-2.2438,-5.997,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.7365,2.5001,0;-2.1662,-1.7442,0;-3.4774,-5.491,0;.4352,-4.759,0;
Duplicates	ChEBI185644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185644.sdf