CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2315 (546)

Formula C₁₇H₂₆O₉

MW 374.39

InChIKey KMHXLGLJTQHEIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP -1.1216

PSA 134.91

MR 86.2042

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.41075

PM7_Total_Energy_ev -5096.63563

PM7_Electronic_Energy_ev -41227.11703

PM7_Dipole_Debye 3.50913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 357.07

PM7_COSMO_Volue_cubic_ang 430.93

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 2.460069433032046

OPENEYE_Name methyl (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-carboxylate

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

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3

InChI_3D 1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8-,10-,11-,12-,13+,14-,16+,17+/m1/s1

AuxInfo 1/0/N:15,16,5,4,17,1,8,6,2,12,7,10,9,11,3,13,14,24,22,21,23,18,25,19,20,26/rA:52cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s2s4;s6;s5s7;;s9;s9;s10;s7;s11;s8;;s12;d3;s1s13;s12s14;s9;s10;s11;s17;s3s16;s13s14;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;/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;1.7326,-2.9984,0;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;1.7332,-1.9984,0;.2237,2.2785,0;-.4327,-.2506,0;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;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;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 ChEBI2315;ChEBI18370

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2315.sdf

Formula	C₁₇H₂₆O₉
MW	374.39
InChIKey	KMHXLGLJTQHEIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	-1.1216
PSA	134.91
MR	86.2042
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.41075
PM7_Total_Energy_ev	-5096.63563
PM7_Electronic_Energy_ev	-41227.11703
PM7_Dipole_Debye	3.50913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	357.07
PM7_COSMO_Volue_cubic_ang	430.93
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	2.460069433032046
OPENEYE_Name	methyl (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-carboxylate
SMILES	C1=C(C2CCC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)C)C(=O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3
InChI_3D	1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8-,10-,11-,12-,13+,14-,16+,17+/m1/s1
AuxInfo	1/0/N:15,16,5,4,17,1,8,6,2,12,7,10,9,11,3,13,14,24,22,21,23,18,25,19,20,26/rA:52cCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s2s4;s6;s5s7;;s9;s9;s10;s7;s11;s8;;s12;d3;s1s13;s12s14;s9;s10;s11;s17;s3s16;s13s14;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;s23;s24;/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;1.7326,-2.9984,0;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;1.7332,-1.9984,0;.2237,2.2785,0;-.4327,-.2506,0;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;2.2326,-2.9987,0;1.2326,-2.9981,0;1.7323,-3.4984,0;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	ChEBI2315;ChEBI18370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2315.sdf