CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2368 (566)

Formula C₂₅H₂₈O₅

MW 408.49

InChIKey LQHKFMYWTKORCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 5.5273

PSA 86.99

MR 119.011

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.64142

PM7_Total_Energy_ev -4925.63029

PM7_Electronic_Energy_ev -41866.92267

PM7_Dipole_Debye 2.64589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 443.06

PM7_COSMO_Volue_cubic_ang 505.25

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.7849957587181904

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]chroman-4-one

SMILES c1c(cc(c(c1CC=C(C)C)O)CC=C(C)C)C2CC(=O)c3c(cc(cc3O)O)O2

Canonical_SMILES CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C

InChI 1/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3

InChI_3D 1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1

AuxInfo 1/0/N:20,21,22,23,14,15,24,25,1,2,4,3,18,16,17,7,8,6,10,11,13,19,9,5,12,28,29,26,30,27/E:(1,2,3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;d2;d3s5;s3d4;s4d5;d7s8;s5;;;d14;d15;s13;s6s18;s16;s16;s17;s17;s7s14;s8s15;d13;s9s19;s10;s11;s12;s1;s2;s3;s4;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;3.5253,3.6518,0;5.1541,3.054,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;2.2393,5.1835,0;7.1256,3.3902,0;1.2545,5.0096,0;7.4729,4.3279,0;3.4761,-.0036,0;3.4774,1.0034,0;.6116,5.7755,0;.9128,4.0698,0;6.8344,5.0976,0;8.4587,4.496,0;2.8823,4.4176,0;6.1398,3.2221,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.4102,5.6534,0;7.4448,3.0053,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;.9945,6.097,0;.2286,5.454,0;.2901,6.1584,0;.4429,4.2407,0;1.3827,3.8989,0;.7419,3.5999,0;6.4496,4.7783,0;7.2193,5.4168,0;6.5152,5.4824,0;8.3746,4.9889,0;8.5427,4.0031,0;8.9516,4.5801,0;3.2652,4.7391,0;2.4994,4.0961,0;6.0558,3.715,0;6.2239,2.7292,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;

Duplicates ChEBI2368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2368.sdf

Formula	C₂₅H₂₈O₅
MW	408.49
InChIKey	LQHKFMYWTKORCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	5.5273
PSA	86.99
MR	119.011
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.64142
PM7_Total_Energy_ev	-4925.63029
PM7_Electronic_Energy_ev	-41866.92267
PM7_Dipole_Debye	2.64589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	443.06
PM7_COSMO_Volue_cubic_ang	505.25
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.7849957587181904
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]chroman-4-one
SMILES	c1c(cc(c(c1CC=C(C)C)O)CC=C(C)C)C2CC(=O)c3c(cc(cc3O)O)O2
Canonical_SMILES	CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C
InChI	1/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3
InChI_3D	1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1
AuxInfo	1/0/N:20,21,22,23,14,15,24,25,1,2,4,3,18,16,17,7,8,6,10,11,13,19,9,5,12,28,29,26,30,27/E:(1,2,3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;d2;d3s5;s3d4;s4d5;d7s8;s5;;;d14;d15;s13;s6s18;s16;s16;s17;s17;s7s14;s8s15;d13;s9s19;s10;s11;s12;s1;s2;s3;s4;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;3.5253,3.6518,0;5.1541,3.054,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;2.2393,5.1835,0;7.1256,3.3902,0;1.2545,5.0096,0;7.4729,4.3279,0;3.4761,-.0036,0;3.4774,1.0034,0;.6116,5.7755,0;.9128,4.0698,0;6.8344,5.0976,0;8.4587,4.496,0;2.8823,4.4176,0;6.1398,3.2221,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.4102,5.6534,0;7.4448,3.0053,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;.9945,6.097,0;.2286,5.454,0;.2901,6.1584,0;.4429,4.2407,0;1.3827,3.8989,0;.7419,3.5999,0;6.4496,4.7783,0;7.2193,5.4168,0;6.5152,5.4824,0;8.3746,4.9889,0;8.5427,4.0031,0;8.9516,4.5801,0;3.2652,4.7391,0;2.4994,4.0961,0;6.0558,3.715,0;6.2239,2.7292,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;
Duplicates	ChEBI2368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2368.sdf