CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187024_s0 (101483)

Formula C₂₈H₃₀O₁₁

MW 542.54

InChIKey ZVEFBUCBFFPLIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.26

logP 2.8626

PSA 176.12

MR 140.43

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.9281

PM7_Total_Energy_ev -7091.62299

PM7_Electronic_Energy_ev -69771.22069

PM7_Dipole_Debye 3.96978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 492.18

PM7_COSMO_Volue_cubic_ang 623.92

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.886651108269395

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl] acetate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC4C(C(C(C(O4)C)OC(=O)C)O)O)O

Canonical_SMILES CC(=CCc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)OC(=O)C)O)C

InChI 1/C28H30O11/c1-12(2)5-10-17-18(31)11-19(32)20-21(33)27(25(38-26(17)20)15-6-8-16(30)9-7-15)39-28-23(35)22(34)24(13(3)36-28)37-14(4)29/h5-9,11,13,22-24,28,30-32,34-35H,10H2,1-4H3

InChI_3D 1S/C28H30O11/c1-12(2)5-10-17-18(31)11-19(32)20-21(33)27(25(38-26(17)20)15-6-8-16(30)9-7-15)39-28-23(35)22(34)24(13(3)36-28)37-14(4)29/h5-9,11,13,22-24,28,30-32,34-35H,10H2,1-4H3/t13-,22-,23+,24+,28+/m1/s1

AuxInfo 1/0/N:24,25,27,26,16,1,2,3,4,28,5,17,22,18,6,10,8,12,11,7,14,19,21,20,13,9,15,23,30,33,35,34,29,36,37,32,39,31,38/E:(1,2)(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;s19;s19;s20;s21;s17;s17;s18;s22;s8s16;d14;d18;s9s13;s22s23;s10;s11;s12;s19;s21;s15s23;s18s20;s1;s2;s3;s4;s5;s16;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;1.7331,4.0141,0;2.1926,-6.0483,0;4.037,-3.9651,0;3.0515,-3.7955,0;4.6811,-3.2001,0;2.7065,-2.8514,0;4.3361,-2.2559,0;1.7328,5.0141,0;2.5993,3.5144,0;2.1958,-7.0483,0;1.1938,-3.7313,0;.8676,2.5138,0;2.5998,-1.5032,0;1.325,-5.551,0;2.6052,1.5109,0;3.3471,-2.0768,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;5.5528,-4.8396,0;6.1964,-2.3246,0;4.3408,-.5059,0;3.0571,-5.5455,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.4342,3.7636,0;3.8671,-4.4353,0;2.5593,-3.8834,0;5.0022,-3.5833,0;2.3831,-2.47,0;4.8286,-2.1694,0;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;1.6958,-7.0499,0;2.6958,-7.0467,0;2.1974,-7.5483,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;.3676,2.5136,0;1.3676,2.514,0;6.9563,3.5005,0;.4343,-1.7476,0;-1.2998,1.2518,0;5.553,-5.3396,0;6.6295,-2.5745,0;

Duplicates ChEBI187024_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187024_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187024_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187024_s0.sdf

Formula	C₂₈H₃₀O₁₁
MW	542.54
InChIKey	ZVEFBUCBFFPLIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.26
logP	2.8626
PSA	176.12
MR	140.43
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.9281
PM7_Total_Energy_ev	-7091.62299
PM7_Electronic_Energy_ev	-69771.22069
PM7_Dipole_Debye	3.96978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	492.18
PM7_COSMO_Volue_cubic_ang	623.92
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.886651108269395
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl] acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC4C(C(C(C(O4)C)OC(=O)C)O)O)O
Canonical_SMILES	CC(=CCc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)OC(=O)C)O)C
InChI	1/C28H30O11/c1-12(2)5-10-17-18(31)11-19(32)20-21(33)27(25(38-26(17)20)15-6-8-16(30)9-7-15)39-28-23(35)22(34)24(13(3)36-28)37-14(4)29/h5-9,11,13,22-24,28,30-32,34-35H,10H2,1-4H3
InChI_3D	1S/C28H30O11/c1-12(2)5-10-17-18(31)11-19(32)20-21(33)27(25(38-26(17)20)15-6-8-16(30)9-7-15)39-28-23(35)22(34)24(13(3)36-28)37-14(4)29/h5-9,11,13,22-24,28,30-32,34-35H,10H2,1-4H3/t13-,22-,23+,24+,28+/m1/s1
AuxInfo	1/0/N:24,25,27,26,16,1,2,3,4,28,5,17,22,18,6,10,8,12,11,7,14,19,21,20,13,9,15,23,30,33,35,34,29,36,37,32,39,31,38/E:(1,2)(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;s19;s19;s20;s21;s17;s17;s18;s22;s8s16;d14;d18;s9s13;s22s23;s10;s11;s12;s19;s21;s15s23;s18s20;s1;s2;s3;s4;s5;s16;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;1.7331,4.0141,0;2.1926,-6.0483,0;4.037,-3.9651,0;3.0515,-3.7955,0;4.6811,-3.2001,0;2.7065,-2.8514,0;4.3361,-2.2559,0;1.7328,5.0141,0;2.5993,3.5144,0;2.1958,-7.0483,0;1.1938,-3.7313,0;.8676,2.5138,0;2.5998,-1.5032,0;1.325,-5.551,0;2.6052,1.5109,0;3.3471,-2.0768,0;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;5.5528,-4.8396,0;6.1964,-2.3246,0;4.3408,-.5059,0;3.0571,-5.5455,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.4342,3.7636,0;3.8671,-4.4353,0;2.5593,-3.8834,0;5.0022,-3.5833,0;2.3831,-2.47,0;4.8286,-2.1694,0;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;1.6958,-7.0499,0;2.6958,-7.0467,0;2.1974,-7.5483,0;.9424,-3.299,0;1.4452,-4.1635,0;.7616,-3.9826,0;.3676,2.5136,0;1.3676,2.514,0;6.9563,3.5005,0;.4343,-1.7476,0;-1.2998,1.2518,0;5.553,-5.3396,0;6.6295,-2.5745,0;
Duplicates	ChEBI187024_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187024_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187024_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187024_s0.sdf