CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3702 (1455)

Formula C₂₄H₂₀O₉

MW 452.42

InChIKey LKCOZWLUAKSRQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.11

logP 2.6927

PSA 156.91

MR 115.195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.61782

PM7_Total_Energy_ev -5874.79131

PM7_Electronic_Energy_ev -51745.35764

PM7_Dipole_Debye 6.44269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 392.05

PM7_COSMO_Volue_cubic_ang 492.07

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.4824026278742375

OPENEYE_Name (2~{R},3~{R},10~{R})-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2~{H}-pyrano[2,3-h]chromen-8-one

SMILES c1cc(c(cc1C2c3c(cc(c4c3OC(C(C4)O)c5ccc(c(c5)O)O)O)OC(=O)C2)O)O

Canonical_SMILES O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O

InChI 1/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2

InChI_3D 1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,20,21,7,8,9,22,11,14,15,18,16,17,24,12,19,10,23,13,28,29,32,30,31,33,25,26,27/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;;;d7s10;d10s11;s3;s4;s5d14;s6d15;s7d11;;s11;s19;s8s10s21;s9;s20s23;d19;s12s19;s13s23;s14;s15;s16;s17;s18;s24;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s23;s24;s28;s29;s30;s31;s32;s33;/rC:1.9544,-3.2512,0;6.9444,-.8686,0;1.7798,-4.2358,0;7.8844,-1.21,0;.2468,-2.9433,0;6.3474,-2.4978,0;2.0203,1.7335,0;1.1927,-2.6032,0;6.1751,-1.5075,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;3.0202,-.024,0;.8339,-4.576,0;8.0567,-2.2003,0;.0626,-3.9314,0;7.2891,-2.8492,0;3.0288,1.7326,0;;4.5383,.8534,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;-1,.007,0;.5098,.866,0;3.5212,-.8973,0;.6594,-5.5606,0;8.9967,-2.5416,0;-.8784,-4.2698,0;7.4606,-3.8344,0;3.5324,2.5965,0;6.3865,1.092,0;2.4249,-3.082,0;6.8587,-.376,0;2.1621,-4.5581,0;8.2676,-.8889,0;-.134,-2.6193,0;5.9627,-2.8172,0;1.7717,2.1673,0;4.4516,1.3458,0;5.0086,1.0233,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;4.4437,-1.3949,0;5.4233,-.3502,0;1.0421,-5.8824,0;9.3795,-2.2199,0;-.9671,-4.7619,0;7.9301,-4.0064,0;3.2843,3.0306,0;6.3017,1.5847,0;

Duplicates ChEBI3702;ChEBI168500

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3702.sdf

Formula	C₂₄H₂₀O₉
MW	452.42
InChIKey	LKCOZWLUAKSRQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.11
logP	2.6927
PSA	156.91
MR	115.195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.61782
PM7_Total_Energy_ev	-5874.79131
PM7_Electronic_Energy_ev	-51745.35764
PM7_Dipole_Debye	6.44269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	392.05
PM7_COSMO_Volue_cubic_ang	492.07
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.4824026278742375
OPENEYE_Name	(2~{R},3~{R},10~{R})-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2~{H}-pyrano[2,3-h]chromen-8-one
SMILES	c1cc(c(cc1C2c3c(cc(c4c3OC(C(C4)O)c5ccc(c(c5)O)O)O)OC(=O)C2)O)O
Canonical_SMILES	O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O
InChI	1/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2
InChI_3D	1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,20,21,7,8,9,22,11,14,15,18,16,17,24,12,19,10,23,13,28,29,32,30,31,33,25,26,27/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;;;d7s10;d10s11;s3;s4;s5d14;s6d15;s7d11;;s11;s19;s8s10s21;s9;s20s23;d19;s12s19;s13s23;s14;s15;s16;s17;s18;s24;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s23;s24;s28;s29;s30;s31;s32;s33;/rC:1.9544,-3.2512,0;6.9444,-.8686,0;1.7798,-4.2358,0;7.8844,-1.21,0;.2468,-2.9433,0;6.3474,-2.4978,0;2.0203,1.7335,0;1.1927,-2.6032,0;6.1751,-1.5075,0;2.0078,-.0133,0;3.5288,.8513,0;1.5098,.8605,0;3.0202,-.024,0;.8339,-4.576,0;8.0567,-2.2003,0;.0626,-3.9314,0;7.2891,-2.8492,0;3.0288,1.7326,0;;4.5383,.8534,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;-1,.007,0;.5098,.866,0;3.5212,-.8973,0;.6594,-5.5606,0;8.9967,-2.5416,0;-.8784,-4.2698,0;7.4606,-3.8344,0;3.5324,2.5965,0;6.3865,1.092,0;2.4249,-3.082,0;6.8587,-.376,0;2.1621,-4.5581,0;8.2676,-.8889,0;-.134,-2.6193,0;5.9627,-2.8172,0;1.7717,2.1673,0;4.4516,1.3458,0;5.0086,1.0233,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;4.4437,-1.3949,0;5.4233,-.3502,0;1.0421,-5.8824,0;9.3795,-2.2199,0;-.9671,-4.7619,0;7.9301,-4.0064,0;3.2843,3.0306,0;6.3017,1.5847,0;
Duplicates	ChEBI3702;ChEBI168500
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3702.sdf