CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187242_s0 (101681)

Formula C₂₅H₂₆O₇

MW 438.48

InChIKey ODSBLPWPWDEDKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 3.5358

PSA 131.36

MR 123.753

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.75582

PM7_Total_Energy_ev -5488.10252

PM7_Electronic_Energy_ev -45345.7375

PM7_Dipole_Debye 5.99004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 454.12

PM7_COSMO_Volue_cubic_ang 525.36

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 3.072515965123271

OPENEYE_Name 5,7-dihydroxy-2-[4-hydroxy-3-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]phenyl]-6-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)CC(C(=C)C)O)O)CC(C(=C)C)O)O

Canonical_SMILES CC(=C)[C@@H](Cc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)C[C@H](C(=C)C)O)O)O

InChI 1/C25H26O7/c1-12(2)18(27)8-15-7-14(5-6-17(15)26)22-11-21(30)24-23(32-22)10-20(29)16(25(24)31)9-19(28)13(3)4/h5-7,10-11,18-19,26-29,31H,1,3,8-9H2,2,4H3

InChI_3D 1S/C25H26O7/c1-12(2)18(27)8-15-7-14(5-6-17(15)26)22-11-21(30)24-23(32-22)10-20(29)16(25(24)31)9-19(28)13(3)4/h5-7,10-11,18-19,26-29,31H,1,3,8-9H2,2,4H3/t18-,19-/m1/s1

AuxInfo 1/0/N:16,20,17,21,1,2,3,22,23,4,13,18,19,5,7,8,10,24,25,11,15,14,9,6,12,28,31,32,29,26,30,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;;d4s6;s2d7;s4d8;d6s8;;s5d13;s6s13;;;d16;d17;s18;s19;s7;s8;s18s22;s19s23;d15;s9s14;s10;s11;s12;s24;s25;s1;s2;s3;s4;s13;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;6.0797,1.4974,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.5385,.4791,0;-3.4627,-1.005,0;8.6698,-.0163,0;-2.5959,-1.5038,0;8.6645,-1.0163,0;-2.5945,-2.5038,0;6.9431,.9928,0;-.8653,-.5013,0;7.8065,.4883,0;-1.7306,-1.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;7.3019,-.3751,0;-1.2294,-1.8678,0;3.9112,2.7518,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;3.9084,-.2548,0;9.5411,.9791,0;9.9702,.2268,0;-3.4634,-.505,0;-3.8953,-1.2556,0;9.1645,-1.0189,0;8.1645,-1.0137,0;8.6619,-1.5163,0;-3.0945,-2.5045,0;-2.0945,-2.503,0;-2.5937,-3.0038,0;7.1954,1.4245,0;6.6908,.5611,0;-.6147,-.9339,0;-1.1159,-.0686,0;8.0587,.9199,0;-1.9812,-.5699,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.8019,-.3725,0;-.7294,-1.8671,0;

Duplicates ChEBI187242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187242_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187242_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187242_s0.sdf

Formula	C₂₅H₂₆O₇
MW	438.48
InChIKey	ODSBLPWPWDEDKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	3.5358
PSA	131.36
MR	123.753
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.75582
PM7_Total_Energy_ev	-5488.10252
PM7_Electronic_Energy_ev	-45345.7375
PM7_Dipole_Debye	5.99004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	454.12
PM7_COSMO_Volue_cubic_ang	525.36
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	3.072515965123271
OPENEYE_Name	5,7-dihydroxy-2-[4-hydroxy-3-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]phenyl]-6-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)CC(C(=C)C)O)O)CC(C(=C)C)O)O
Canonical_SMILES	CC(=C)[C@@H](Cc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)C[C@H](C(=C)C)O)O)O
InChI	1/C25H26O7/c1-12(2)18(27)8-15-7-14(5-6-17(15)26)22-11-21(30)24-23(32-22)10-20(29)16(25(24)31)9-19(28)13(3)4/h5-7,10-11,18-19,26-29,31H,1,3,8-9H2,2,4H3
InChI_3D	1S/C25H26O7/c1-12(2)18(27)8-15-7-14(5-6-17(15)26)22-11-21(30)24-23(32-22)10-20(29)16(25(24)31)9-19(28)13(3)4/h5-7,10-11,18-19,26-29,31H,1,3,8-9H2,2,4H3/t18-,19-/m1/s1
AuxInfo	1/0/N:16,20,17,21,1,2,3,22,23,4,13,18,19,5,7,8,10,24,25,11,15,14,9,6,12,28,31,32,29,26,30,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;;d4s6;s2d7;s4d8;d6s8;;s5d13;s6s13;;;d16;d17;s18;s19;s7;s8;s18s22;s19s23;d15;s9s14;s10;s11;s12;s24;s25;s1;s2;s3;s4;s13;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;6.0797,1.4974,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.5385,.4791,0;-3.4627,-1.005,0;8.6698,-.0163,0;-2.5959,-1.5038,0;8.6645,-1.0163,0;-2.5945,-2.5038,0;6.9431,.9928,0;-.8653,-.5013,0;7.8065,.4883,0;-1.7306,-1.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;7.3019,-.3751,0;-1.2294,-1.8678,0;3.9112,2.7518,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;3.9084,-.2548,0;9.5411,.9791,0;9.9702,.2268,0;-3.4634,-.505,0;-3.8953,-1.2556,0;9.1645,-1.0189,0;8.1645,-1.0137,0;8.6619,-1.5163,0;-3.0945,-2.5045,0;-2.0945,-2.503,0;-2.5937,-3.0038,0;7.1954,1.4245,0;6.6908,.5611,0;-.6147,-.9339,0;-1.1159,-.0686,0;8.0587,.9199,0;-1.9812,-.5699,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;6.8019,-.3725,0;-.7294,-1.8671,0;
Duplicates	ChEBI187242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187242_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187242_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187242_s0.sdf