CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185810 (100398)

Formula C₂₅H₂₈O₆

MW 424.49

InChIKey JNJNAVYFPDNHIC-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 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.0679

PSA 107.22

MR 120.141

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.70974

PM7_Total_Energy_ev -5220.03708

PM7_Electronic_Energy_ev -42696.0427

PM7_Dipole_Debye 7.80281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 452.01

PM7_COSMO_Volue_cubic_ang 514.11

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.965282944785276

OPENEYE_Name (~{E})-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[(2~{R},3~{R})-3-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]prop-2-en-1-one

SMILES c1cc2c(cc1C=CC(=O)c3ccc(c(c3O)CC=C(C)C)O)C(C(O2)C(C)(C)O)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc2c(c1)[C@@H](O)[C@@H](O2)C(O)(C)C)C

InChI 1/C25H28O6/c1-14(2)5-8-16-20(27)11-9-17(22(16)28)19(26)10-6-15-7-12-21-18(13-15)23(29)24(31-21)25(3,4)30/h5-7,9-13,23-24,27-30H,8H2,1-4H3

InChI_3D 1S/C25H28O6/c1-14(2)5-8-16-20(27)11-9-17(22(16)28)19(26)10-6-15-7-12-21-18(13-15)23(29)24(31-21)25(3,4)30/h5-7,9-13,23-24,27-30H,8H2,1-4H3/b10-6+/t23-,24-/m1/s1

AuxInfo 1/0/N:20,21,22,23,15,13,1,24,2,14,4,3,5,17,6,9,7,8,16,11,10,12,18,19,25,26,28,29,30,31,27/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s5;;s3d8;s4d9;d7s9;s6;w13;;s7s14;d15;s8;s18;s17;s17;;;s9s15;s19s22s23;d16;s10s19;s11;s12;s18;s25;s1;s2;s3;s4;s5;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;/rC:0,1.0058,0;-4.3324,-.5114,0;.868,1.5138,0;-5.1992,-.0127,0;.868,-.4978,0;;-3.4641,-.005,0;1.736,-.0012,0;-4.3382,1.4937,0;1.736,1.0058,0;-5.2065,.9873,0;-3.4626,1.0001,0;-.8653,-.5013,0;-1.732,-.0025,0;-4.3529,3.4937,0;-2.5974,-.5038,0;-5.2226,3.9873,0;2.6938,-.3125,0;3.2858,.5023,0;-5.2299,4.9873,0;-6.0849,3.4809,0;3.917,2.4165,0;5.3293,2.3426,0;-4.3455,2.4937,0;4.5862,1.6734,0;-2.5959,-1.5038,0;2.6938,1.3169,0;-6.0754,1.4822,0;-2.5988,1.5039,0;4.2093,-1.1876,0;5.2554,.9303,0;-.4337,1.2545,0;-4.3309,-1.0114,0;.868,2.0138,0;-5.6311,-.2646,0;.8677,-.9978,0;-.8646,-1.0013,0;-1.7328,.4975,0;-3.9217,3.7468,0;2.4904,-.7693,0;3.6574,.1677,0;-4.7299,4.9909,0;-5.7299,4.9836,0;-5.2336,5.4872,0;-6.3381,3.9121,0;-5.8317,3.0498,0;-6.5161,3.2278,0;3.5455,2.0819,0;4.2886,2.7511,0;3.5824,2.788,0;4.9947,2.7141,0;5.6639,1.971,0;5.7008,2.6772,0;-3.8456,2.4974,0;-4.8455,2.49,0;-6.0784,1.9822,0;-2.601,2.0039,0;4.2093,-1.6876,0;5.7445,1.0343,0;

Duplicates ChEBI185810

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185810.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185810.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185810.sdf

Formula	C₂₅H₂₈O₆
MW	424.49
InChIKey	JNJNAVYFPDNHIC-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	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.0679
PSA	107.22
MR	120.141
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.70974
PM7_Total_Energy_ev	-5220.03708
PM7_Electronic_Energy_ev	-42696.0427
PM7_Dipole_Debye	7.80281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	452.01
PM7_COSMO_Volue_cubic_ang	514.11
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.965282944785276
OPENEYE_Name	(~{E})-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[(2~{R},3~{R})-3-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]prop-2-en-1-one
SMILES	c1cc2c(cc1C=CC(=O)c3ccc(c(c3O)CC=C(C)C)O)C(C(O2)C(C)(C)O)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc2c(c1)[C@@H](O)[C@@H](O2)C(O)(C)C)C
InChI	1/C25H28O6/c1-14(2)5-8-16-20(27)11-9-17(22(16)28)19(26)10-6-15-7-12-21-18(13-15)23(29)24(31-21)25(3,4)30/h5-7,9-13,23-24,27-30H,8H2,1-4H3
InChI_3D	1S/C25H28O6/c1-14(2)5-8-16-20(27)11-9-17(22(16)28)19(26)10-6-15-7-12-21-18(13-15)23(29)24(31-21)25(3,4)30/h5-7,9-13,23-24,27-30H,8H2,1-4H3/b10-6+/t23-,24-/m1/s1
AuxInfo	1/0/N:20,21,22,23,15,13,1,24,2,14,4,3,5,17,6,9,7,8,16,11,10,12,18,19,25,26,28,29,30,31,27/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s5;;s3d8;s4d9;d7s9;s6;w13;;s7s14;d15;s8;s18;s17;s17;;;s9s15;s19s22s23;d16;s10s19;s11;s12;s18;s25;s1;s2;s3;s4;s5;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;/rC:0,1.0058,0;-4.3324,-.5114,0;.868,1.5138,0;-5.1992,-.0127,0;.868,-.4978,0;;-3.4641,-.005,0;1.736,-.0012,0;-4.3382,1.4937,0;1.736,1.0058,0;-5.2065,.9873,0;-3.4626,1.0001,0;-.8653,-.5013,0;-1.732,-.0025,0;-4.3529,3.4937,0;-2.5974,-.5038,0;-5.2226,3.9873,0;2.6938,-.3125,0;3.2858,.5023,0;-5.2299,4.9873,0;-6.0849,3.4809,0;3.917,2.4165,0;5.3293,2.3426,0;-4.3455,2.4937,0;4.5862,1.6734,0;-2.5959,-1.5038,0;2.6938,1.3169,0;-6.0754,1.4822,0;-2.5988,1.5039,0;4.2093,-1.1876,0;5.2554,.9303,0;-.4337,1.2545,0;-4.3309,-1.0114,0;.868,2.0138,0;-5.6311,-.2646,0;.8677,-.9978,0;-.8646,-1.0013,0;-1.7328,.4975,0;-3.9217,3.7468,0;2.4904,-.7693,0;3.6574,.1677,0;-4.7299,4.9909,0;-5.7299,4.9836,0;-5.2336,5.4872,0;-6.3381,3.9121,0;-5.8317,3.0498,0;-6.5161,3.2278,0;3.5455,2.0819,0;4.2886,2.7511,0;3.5824,2.788,0;4.9947,2.7141,0;5.6639,1.971,0;5.7008,2.6772,0;-3.8456,2.4974,0;-4.8455,2.49,0;-6.0784,1.9822,0;-2.601,2.0039,0;4.2093,-1.6876,0;5.7445,1.0343,0;
Duplicates	ChEBI185810
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185810.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185810.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185810.sdf