CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181522_s0 (97047)

Formula C₂₅H₂₄O₈

MW 452.46

InChIKey DHAXSUMTBBBFBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.3508

PSA 111.52

MR 119.608

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.79884

PM7_Total_Energy_ev -5755.37909

PM7_Electronic_Energy_ev -50566.43389

PM7_Dipole_Debye 3.59651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 434.02

PM7_COSMO_Volue_cubic_ang 529.26

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 2.8168959552276776

OPENEYE_Name methyl (2~{R})-3-(3,4-dihydroxyphenyl)-2-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-5-oxo-furan-2-carboxylate

SMILES c1cc(c(cc1C2=C(C(=O)OC2(C(=O)OC)Cc3ccc4c(c3)C=CC(O4)(C)C)OC)O)O

Canonical_SMILES COC(=O)[C@]1(Cc2ccc3c(c2)C=CC(O3)(C)C)OC(=O)C(=C1c1ccc(c(c1)O)O)OC

InChI 1/C25H24O8/c1-24(2)10-9-15-11-14(5-8-19(15)32-24)13-25(23(29)31-4)20(21(30-3)22(28)33-25)16-6-7-17(26)18(27)12-16/h5-12,26-27H,13H2,1-4H3

InChI_3D 1S/C25H24O8/c1-24(2)10-9-15-11-14(5-8-19(15)32-24)13-25(23(29)31-4)20(21(30-3)22(28)33-25)16-6-7-17(26)18(27)12-16/h5-12,26-27H,13H2,1-4H3/t25-/m1/s1

AuxInfo 1/0/N:21,22,23,24,2,1,4,3,13,14,5,6,25,9,8,7,11,12,10,15,16,17,18,19,20,30,31,26,27,32,33,28,29/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5;s2d5;s3d8;s4;s6d11;s8;d13;s7;d15;s16;;s14;s15s18;s19;s19;;;s9s20;d17;d18;s10s19;s17s20;s11;s12;s16s23;s18s24;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:-.2907,-1.32,0;0,1.0057,0;.868,1.5138,0;.7093,-1.3137,0;.868,-.4978,0;-.2847,-3.0551,0;-.7902,-2.1863,0;1.736,-.0012,0;;1.7374,1.0057,0;1.2149,-2.1825,0;.7205,-3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7902,-2.1883,0;-2.3763,-3.0004,0;-3.3275,-2.6919,0;-3.0948,.2188,0;3.4774,1.0034,0;-2.3796,-1.3784,0;3.8219,1.9422,0;5.2002,.6961,0;-2.7333,-4.6952,0;-2.9174,1.9417,0;-1.5143,-.8772,0;-4.1344,-3.2826,0;-4.0895,.3212,0;2.6052,1.5109,0;-3.3341,-1.6915,0;2.2149,-2.1761,0;1.2234,-3.9219,0;-2.0655,-3.9509,0;-2.5087,1.029,0;-.5422,-.8878,0;-.4338,1.2544,0;.8678,2.0138,0;.9572,-.8794,0;.8677,-.9978,0;-.5345,-3.4882,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.1055,-4.3614,0;-2.3611,-5.0291,0;-3.0671,-5.0674,0;-2.461,2.146,0;-3.3737,1.7374,0;-3.1217,2.398,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;2.4676,-2.6075,0;1.7234,-3.9202,0;

Duplicates ChEBI181522_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181522_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181522_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181522_s0.sdf

Formula	C₂₅H₂₄O₈
MW	452.46
InChIKey	DHAXSUMTBBBFBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.3508
PSA	111.52
MR	119.608
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.79884
PM7_Total_Energy_ev	-5755.37909
PM7_Electronic_Energy_ev	-50566.43389
PM7_Dipole_Debye	3.59651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	434.02
PM7_COSMO_Volue_cubic_ang	529.26
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	2.8168959552276776
OPENEYE_Name	methyl (2~{R})-3-(3,4-dihydroxyphenyl)-2-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-5-oxo-furan-2-carboxylate
SMILES	c1cc(c(cc1C2=C(C(=O)OC2(C(=O)OC)Cc3ccc4c(c3)C=CC(O4)(C)C)OC)O)O
Canonical_SMILES	COC(=O)[C@]1(Cc2ccc3c(c2)C=CC(O3)(C)C)OC(=O)C(=C1c1ccc(c(c1)O)O)OC
InChI	1/C25H24O8/c1-24(2)10-9-15-11-14(5-8-19(15)32-24)13-25(23(29)31-4)20(21(30-3)22(28)33-25)16-6-7-17(26)18(27)12-16/h5-12,26-27H,13H2,1-4H3
InChI_3D	1S/C25H24O8/c1-24(2)10-9-15-11-14(5-8-19(15)32-24)13-25(23(29)31-4)20(21(30-3)22(28)33-25)16-6-7-17(26)18(27)12-16/h5-12,26-27H,13H2,1-4H3/t25-/m1/s1
AuxInfo	1/0/N:21,22,23,24,2,1,4,3,13,14,5,6,25,9,8,7,11,12,10,15,16,17,18,19,20,30,31,26,27,32,33,28,29/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5;s2d5;s3d8;s4;s6d11;s8;d13;s7;d15;s16;;s14;s15s18;s19;s19;;;s9s20;d17;d18;s10s19;s17s20;s11;s12;s16s23;s18s24;s1;s2;s3;s4;s5;s6;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:-.2907,-1.32,0;0,1.0057,0;.868,1.5138,0;.7093,-1.3137,0;.868,-.4978,0;-.2847,-3.0551,0;-.7902,-2.1863,0;1.736,-.0012,0;;1.7374,1.0057,0;1.2149,-2.1825,0;.7205,-3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7902,-2.1883,0;-2.3763,-3.0004,0;-3.3275,-2.6919,0;-3.0948,.2188,0;3.4774,1.0034,0;-2.3796,-1.3784,0;3.8219,1.9422,0;5.2002,.6961,0;-2.7333,-4.6952,0;-2.9174,1.9417,0;-1.5143,-.8772,0;-4.1344,-3.2826,0;-4.0895,.3212,0;2.6052,1.5109,0;-3.3341,-1.6915,0;2.2149,-2.1761,0;1.2234,-3.9219,0;-2.0655,-3.9509,0;-2.5087,1.029,0;-.5422,-.8878,0;-.4338,1.2544,0;.8678,2.0138,0;.9572,-.8794,0;.8677,-.9978,0;-.5345,-3.4882,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.1055,-4.3614,0;-2.3611,-5.0291,0;-3.0671,-5.0674,0;-2.461,2.146,0;-3.3737,1.7374,0;-3.1217,2.398,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;2.4676,-2.6075,0;1.7234,-3.9202,0;
Duplicates	ChEBI181522_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181522_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181522_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181522_s0.sdf