CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185016_s0 (99695)

Formula C₂₆H₃₂O₆

MW 440.54

InChIKey WPWHKJJCZFDYPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 5.0251

PSA 96.22

MR 125.153

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.38439

PM7_Total_Energy_ev -5397.98817

PM7_Electronic_Energy_ev -49808.05747

PM7_Dipole_Debye 4.123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 433.21

PM7_COSMO_Volue_cubic_ang 552.34

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.7063104505779667

OPENEYE_Name (2~{R})-5,7-dihydroxy-2-[3-(3-hydroxy-3-methyl-butyl)-4-methoxy-phenyl]-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2)CCC(C)(C)O)OC

Canonical_SMILES COc1ccc(cc1CCC(O)(C)C)[C@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O

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

InChI_3D 1S/C26H32O6/c1-15(2)6-8-18-19(27)13-20(28)24-21(29)14-23(32-25(18)24)16-7-9-22(31-5)17(12-16)10-11-26(3,4)30/h6-7,9,12-13,23,27-28,30H,8,10-11,14H2,1-5H3/t23-/m1/s1

AuxInfo 1/0/N:18,19,20,21,22,14,1,23,2,24,25,3,4,16,15,6,7,8,12,11,13,10,17,5,9,26,30,29,27,31,32,28/E:(1,2)(3,4)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;;d5s8;s2d7;d4s5;s4d8;s5;;d14;s13;s6s16;s15;s15;;;;s8s14;s7;s24;s20s21s25;d13;s9s17;s11;s12;s26;s10s22;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:3.179,2.7081,0;3.5253,3.6518,0;4.8077,2.1103,0;;1.736,-.0012,0;3.8219,1.9422,0;5.1541,3.054,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;7.9433,4.544,0;9.0971,3.7264,0;4.2184,5.536,0;.8676,2.5138,0;6.1398,3.2221,0;7.1256,3.3902,0;8.1114,3.5583,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;8.2795,2.5725,0;4.8591,4.7683,0;2.6865,2.6219,0;3.2038,4.0347,0;5.1275,1.726,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;7.4504,4.46,0;8.4362,4.6281,0;7.8592,5.0369,0;9.0131,4.2193,0;9.1812,3.2335,0;9.59,3.8104,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;1.3676,2.514,0;.3676,2.5136,0;6.0558,3.715,0;6.2239,2.7292,0;7.0416,3.8831,0;7.2097,2.8973,0;1.3004,-1.748,0;-1.2998,1.2518,0;8.7483,2.3988,0;

Duplicates ChEBI185016_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185016_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185016_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185016_s0.sdf

Formula	C₂₆H₃₂O₆
MW	440.54
InChIKey	WPWHKJJCZFDYPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	5.0251
PSA	96.22
MR	125.153
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.38439
PM7_Total_Energy_ev	-5397.98817
PM7_Electronic_Energy_ev	-49808.05747
PM7_Dipole_Debye	4.123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	433.21
PM7_COSMO_Volue_cubic_ang	552.34
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.7063104505779667
OPENEYE_Name	(2~{R})-5,7-dihydroxy-2-[3-(3-hydroxy-3-methyl-butyl)-4-methoxy-phenyl]-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2)CCC(C)(C)O)OC
Canonical_SMILES	COc1ccc(cc1CCC(O)(C)C)[C@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O
InChI	1/C26H32O6/c1-15(2)6-8-18-19(27)13-20(28)24-21(29)14-23(32-25(18)24)16-7-9-22(31-5)17(12-16)10-11-26(3,4)30/h6-7,9,12-13,23,27-28,30H,8,10-11,14H2,1-5H3
InChI_3D	1S/C26H32O6/c1-15(2)6-8-18-19(27)13-20(28)24-21(29)14-23(32-25(18)24)16-7-9-22(31-5)17(12-16)10-11-26(3,4)30/h6-7,9,12-13,23,27-28,30H,8,10-11,14H2,1-5H3/t23-/m1/s1
AuxInfo	1/0/N:18,19,20,21,22,14,1,23,2,24,25,3,4,16,15,6,7,8,12,11,13,10,17,5,9,26,30,29,27,31,32,28/E:(1,2)(3,4)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;;d5s8;s2d7;d4s5;s4d8;s5;;d14;s13;s6s16;s15;s15;;;;s8s14;s7;s24;s20s21s25;d13;s9s17;s11;s12;s26;s10s22;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:3.179,2.7081,0;3.5253,3.6518,0;4.8077,2.1103,0;;1.736,-.0012,0;3.8219,1.9422,0;5.1541,3.054,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;7.9433,4.544,0;9.0971,3.7264,0;4.2184,5.536,0;.8676,2.5138,0;6.1398,3.2221,0;7.1256,3.3902,0;8.1114,3.5583,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;8.2795,2.5725,0;4.8591,4.7683,0;2.6865,2.6219,0;3.2038,4.0347,0;5.1275,1.726,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;7.4504,4.46,0;8.4362,4.6281,0;7.8592,5.0369,0;9.0131,4.2193,0;9.1812,3.2335,0;9.59,3.8104,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;1.3676,2.514,0;.3676,2.5136,0;6.0558,3.715,0;6.2239,2.7292,0;7.0416,3.8831,0;7.2097,2.8973,0;1.3004,-1.748,0;-1.2998,1.2518,0;8.7483,2.3988,0;
Duplicates	ChEBI185016_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185016_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185016_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185016_s0.sdf