CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187064 (101516)

Formula C₂₆H₂₈O₅

MW 420.5

InChIKey XOEJOZMFBLQRCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.8972

PSA 79.9

MR 125.898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.86422

PM7_Total_Energy_ev -5047.42263

PM7_Electronic_Energy_ev -43519.41435

PM7_Dipole_Debye 3.65754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 449.43

PM7_COSMO_Volue_cubic_ang 523.34

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.7085389975550123

OPENEYE_Name 5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(c(cc1c2coc3c(c2=O)c(cc(c3CC=C(C)C)OC)O)CC=C(C)C)O

Canonical_SMILES COc1cc(O)c2c(c1CC=C(C)C)occ(c2=O)c1ccc(c(c1)CC=C(C)C)O

InChI 1/C26H28O5/c1-15(2)6-8-18-12-17(9-11-21(18)27)20-14-31-26-19(10-7-16(3)4)23(30-5)13-22(28)24(26)25(20)29/h6-7,9,11-14,27-28H,8,10H2,1-5H3

InChI_3D 1S/C26H28O5/c1-15(2)6-8-18-12-17(9-11-21(18)27)20-14-31-26-19(10-7-16(3)4)23(30-5)13-22(28)24(26)25(20)29/h6-7,9,11-14,27-28H,8,10H2,1-5H3

AuxInfo 1/0/N:20,21,22,23,24,16,17,25,1,26,2,3,4,13,18,19,5,7,8,14,10,11,12,6,15,9,29,30,27,31,28/E:(1,2)(3,4)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;;d6s8;s2d7;d4s6;s4d8;;s5d13;s6s14;;;d16;d17;s18;s18;s19;s19;;s7s16;s8s17;d15;s9s13;s10;s11;s12s24;s1;s2;s3;s4;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;/rC:5.2067,-.0057,0;6.0759,-.5106,0;4.3352,-1.5059,0;;4.3408,-.5059,0;1.736,-.0012,0;5.2044,-2.0109,0;.868,1.5138,0;1.7374,1.0057,0;6.0791,-1.5158,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.1931,-4.0108,0;.8673,3.5138,0;4.3243,-4.5059,0;1.7331,4.0141,0;4.3187,-5.5059,0;3.4611,-4.0011,0;1.7328,5.0141,0;2.5993,3.5144,0;-2.3827,1.3736,0;5.1988,-3.0108,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.2073,.4943,0;6.5088,-.2605,0;3.9012,-1.7541,0;-.4327,-.2506,0;3.911,1.2524,0;5.6247,-4.2633,0;.4342,3.7636,0;4.8187,-5.5087,0;4.3159,-6.0059,0;3.8187,-5.5031,0;3.2087,-4.4327,0;3.7135,-3.5695,0;3.0295,-3.7487,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;5.6988,-3.0137,0;4.6988,-3.008,0;.3676,2.5136,0;1.3676,2.514,0;7.3775,-1.7692,0;1.3004,-1.748,0;

Duplicates ChEBI187064

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187064.sdf

Formula	C₂₆H₂₈O₅
MW	420.5
InChIKey	XOEJOZMFBLQRCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.8972
PSA	79.9
MR	125.898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.86422
PM7_Total_Energy_ev	-5047.42263
PM7_Electronic_Energy_ev	-43519.41435
PM7_Dipole_Debye	3.65754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	449.43
PM7_COSMO_Volue_cubic_ang	523.34
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.7085389975550123
OPENEYE_Name	5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(c(cc1c2coc3c(c2=O)c(cc(c3CC=C(C)C)OC)O)CC=C(C)C)O
Canonical_SMILES	COc1cc(O)c2c(c1CC=C(C)C)occ(c2=O)c1ccc(c(c1)CC=C(C)C)O
InChI	1/C26H28O5/c1-15(2)6-8-18-12-17(9-11-21(18)27)20-14-31-26-19(10-7-16(3)4)23(30-5)13-22(28)24(26)25(20)29/h6-7,9,11-14,27-28H,8,10H2,1-5H3
InChI_3D	1S/C26H28O5/c1-15(2)6-8-18-12-17(9-11-21(18)27)20-14-31-26-19(10-7-16(3)4)23(30-5)13-22(28)24(26)25(20)29/h6-7,9,11-14,27-28H,8,10H2,1-5H3
AuxInfo	1/0/N:20,21,22,23,24,16,17,25,1,26,2,3,4,13,18,19,5,7,8,14,10,11,12,6,15,9,29,30,27,31,28/E:(1,2)(3,4)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;;d6s8;s2d7;d4s6;s4d8;;s5d13;s6s14;;;d16;d17;s18;s18;s19;s19;;s7s16;s8s17;d15;s9s13;s10;s11;s12s24;s1;s2;s3;s4;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;/rC:5.2067,-.0057,0;6.0759,-.5106,0;4.3352,-1.5059,0;;4.3408,-.5059,0;1.736,-.0012,0;5.2044,-2.0109,0;.868,1.5138,0;1.7374,1.0057,0;6.0791,-1.5158,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.1931,-4.0108,0;.8673,3.5138,0;4.3243,-4.5059,0;1.7331,4.0141,0;4.3187,-5.5059,0;3.4611,-4.0011,0;1.7328,5.0141,0;2.5993,3.5144,0;-2.3827,1.3736,0;5.1988,-3.0108,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.2073,.4943,0;6.5088,-.2605,0;3.9012,-1.7541,0;-.4327,-.2506,0;3.911,1.2524,0;5.6247,-4.2633,0;.4342,3.7636,0;4.8187,-5.5087,0;4.3159,-6.0059,0;3.8187,-5.5031,0;3.2087,-4.4327,0;3.7135,-3.5695,0;3.0295,-3.7487,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;5.6988,-3.0137,0;4.6988,-3.008,0;.3676,2.5136,0;1.3676,2.514,0;7.3775,-1.7692,0;1.3004,-1.748,0;
Duplicates	ChEBI187064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187064.sdf