CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2320 (550)

Formula C₁₆H₂₄O₈

MW 344.36

InChIKey MRIFZKMKTDPBHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -1.0957

PSA 125.68

MR 80.3122

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.47292

PM7_Total_Energy_ev -4651.0279

PM7_Electronic_Energy_ev -36482.99081

PM7_Dipole_Debye 2.0517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 325.37

PM7_COSMO_Volue_cubic_ang 397.47

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 9.464

PM7_Global_Hardness_ev 4.732

PM7_Global_Softness_ev 0.21132713440405748

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -1.183

PM7_Electrophilicity_ev 2.661703402366864

OPENEYE_Name (1~{S},4~{a}~{S},7~{R},7~{a}~{R})-7-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carbaldehyde

SMILES C1=C(C2CCC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)C)C=O

Canonical_SMILES O=CC1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3

InChI_3D 1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1

AuxInfo 1/0/N:15,5,4,3,16,1,8,2,6,12,7,10,9,11,13,14,17,23,21,20,22,18,19,24/rA:48cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s2s4;s6;s5s7;;s9;s9;s10;s7;s11;s8;s12;d3;s1s13;s12s14;s9;s10;s11;s16;s13s14;s1;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;/rC:;.868,-.4979,0;.8674,-1.4979,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;2.2871,2.2304,0;2.1644,4.2639,0;.0011,-1.9974,0;0,1.0058,0;.4499,3.5458,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;3.1509,4.1,0;.2237,2.2785,0;-.4327,-.2506,0;1.3003,-1.7481,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.6054,5.0221,0;1.1901,1.8961,0;-.7404,2.659,0;1.8304,2.0271,0;2.7439,2.4337,0;2.0838,2.6872,0;2.2464,4.7572,0;2.0824,3.7707,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;3.4685,4.4861,0;

Duplicates ChEBI2320;ChEBI5969

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2320.sdf

Formula	C₁₆H₂₄O₈
MW	344.36
InChIKey	MRIFZKMKTDPBHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-1.0957
PSA	125.68
MR	80.3122
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.47292
PM7_Total_Energy_ev	-4651.0279
PM7_Electronic_Energy_ev	-36482.99081
PM7_Dipole_Debye	2.0517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	325.37
PM7_COSMO_Volue_cubic_ang	397.47
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	9.464
PM7_Global_Hardness_ev	4.732
PM7_Global_Softness_ev	0.21132713440405748
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-1.183
PM7_Electrophilicity_ev	2.661703402366864
OPENEYE_Name	(1~{S},4~{a}~{S},7~{R},7~{a}~{R})-7-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILES	C1=C(C2CCC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)C)C=O
Canonical_SMILES	O=CC1=CO[C@H]([C@H]2[C@@H]1CC[C@H]2C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3
InChI_3D	1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
AuxInfo	1/0/N:15,5,4,3,16,1,8,2,6,12,7,10,9,11,13,14,17,23,21,20,22,18,19,24/rA:48cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s2s4;s6;s5s7;;s9;s9;s10;s7;s11;s8;s12;d3;s1s13;s12s14;s9;s10;s11;s16;s13s14;s1;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;/rC:;.868,-.4979,0;.8674,-1.4979,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;2.2871,2.2304,0;2.1644,4.2639,0;.0011,-1.9974,0;0,1.0058,0;.4499,3.5458,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;3.1509,4.1,0;.2237,2.2785,0;-.4327,-.2506,0;1.3003,-1.7481,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;2.1405,.7119,0;3.1268,1.5668,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.6054,5.0221,0;1.1901,1.8961,0;-.7404,2.659,0;1.8304,2.0271,0;2.7439,2.4337,0;2.0838,2.6872,0;2.2464,4.7572,0;2.0824,3.7707,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;3.4685,4.4861,0;
Duplicates	ChEBI2320;ChEBI5969
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2320.sdf