CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20830 (7279)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey XZKDYWXQSYKUST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.1717

PSA 99.38

MR 95.5992

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.26744

PM7_Total_Energy_ev -4497.34396

PM7_Electronic_Energy_ev -35582.60445

PM7_Dipole_Debye 2.05736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 346.1

PM7_COSMO_Volue_cubic_ang 406.36

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 3.00668363005629

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(9-phenanthryloxy)tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)cc(c3c2cccc3)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3ccccc3c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2

InChI_3D 1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,20,10,11,12,13,14,18,16,15,17,19,25,23,22,24,26,21/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5s9;d6s10;d7s11;d8s12;d9s13;;s15;s15;s16;s17;s18;s18s19;s15;s16;s17;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;/rC:5.4732,1.4052,0;5.822,2.3485,0;3.2501,5.4573,0;2.2526,5.2839,0;4.4821,1.2388,0;5.18,3.1252,0;3.8962,4.679,0;1.9014,4.3322,0;2.8465,1.8379,0;3.8433,2.0082,0;4.1923,2.9515,0;3.5495,3.7337,0;2.5522,3.5604,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;5.792,1.0201,0;6.315,2.4322,0;3.4229,5.9265,0;1.9325,5.6681,0;4.308,.7701,0;5.3528,3.5944,0;4.389,4.7639,0;1.4089,4.2459,0;2.6741,1.3685,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI20830

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20830.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	XZKDYWXQSYKUST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.1717
PSA	99.38
MR	95.5992
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.26744
PM7_Total_Energy_ev	-4497.34396
PM7_Electronic_Energy_ev	-35582.60445
PM7_Dipole_Debye	2.05736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	346.1
PM7_COSMO_Volue_cubic_ang	406.36
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	3.00668363005629
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(9-phenanthryloxy)tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)cc(c3c2cccc3)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3ccccc3c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2
InChI_3D	1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,20,10,11,12,13,14,18,16,15,17,19,25,23,22,24,26,21/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5s9;d6s10;d7s11;d8s12;d9s13;;s15;s15;s16;s17;s18;s18s19;s15;s16;s17;s20;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;/rC:5.4732,1.4052,0;5.822,2.3485,0;3.2501,5.4573,0;2.2526,5.2839,0;4.4821,1.2388,0;5.18,3.1252,0;3.8962,4.679,0;1.9014,4.3322,0;2.8465,1.8379,0;3.8433,2.0082,0;4.1923,2.9515,0;3.5495,3.7337,0;2.5522,3.5604,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;5.792,1.0201,0;6.315,2.4322,0;3.4229,5.9265,0;1.9325,5.6681,0;4.308,.7701,0;5.3528,3.5944,0;4.389,4.7639,0;1.4089,4.2459,0;2.6741,1.3685,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI20830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20830.sdf