CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2318 (548)

Formula C₁₆H₂₆O₇

MW 330.38

InChIKey UKWQRDBDDIGHEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP -0.2747

PSA 108.61

MR 80.1122

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.39502

PM7_Total_Energy_ev -4383.26256

PM7_Electronic_Energy_ev -34869.21182

PM7_Dipole_Debye 2.63494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev 1.08

PM7_COSMO_Area_square_ang 324.26

PM7_COSMO_Volue_cubic_ang 393.18

PM7_Electron_Affinity_ev -1.08

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 10.042

PM7_Global_Hardness_ev 5.021

PM7_Global_Softness_ev 0.19916351324437362

PM7_Chemical_Potential_ev -3.941

PM7_Electronigativity_ev 3.941

PM7_Back_Donation_Energy_ev -1.25525

PM7_Electrophilicity_ev 1.5466521609241186

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

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

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

InChI 1/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3

InChI_3D 1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1

AuxInfo 1/0/N:15,14,4,3,16,1,7,2,5,11,6,9,8,10,12,13,22,20,19,21,17,18,23/rA:49cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2s3;s5;s4s6;;s8;s8;s9;s6;s10;s2;s7;s11;s1s12;s11s13;s8;s9;s10;s16;s12s13;s1;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;.868,-.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;.8674,-1.4979,0;2.2871,2.2304,0;2.1644,4.2639,0;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;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;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;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 ChEBI2318;ChEBI5965

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2318.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2318.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2318.sdf

Formula	C₁₆H₂₆O₇
MW	330.38
InChIKey	UKWQRDBDDIGHEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	-0.2747
PSA	108.61
MR	80.1122
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.39502
PM7_Total_Energy_ev	-4383.26256
PM7_Electronic_Energy_ev	-34869.21182
PM7_Dipole_Debye	2.63494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	1.08
PM7_COSMO_Area_square_ang	324.26
PM7_COSMO_Volue_cubic_ang	393.18
PM7_Electron_Affinity_ev	-1.08
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	10.042
PM7_Global_Hardness_ev	5.021
PM7_Global_Softness_ev	0.19916351324437362
PM7_Chemical_Potential_ev	-3.941
PM7_Electronigativity_ev	3.941
PM7_Back_Donation_Energy_ev	-1.25525
PM7_Electrophilicity_ev	1.5466521609241186
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},4~{a}~{S},7~{R},7~{a}~{R})-4,7-dimethyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=C(C2CCC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3
InChI_3D	1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
AuxInfo	1/0/N:15,14,4,3,16,1,7,2,5,11,6,9,8,10,12,13,22,20,19,21,17,18,23/rA:49cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2s3;s5;s4s6;;s8;s8;s9;s6;s10;s2;s7;s11;s1s12;s11s13;s8;s9;s10;s16;s12s13;s1;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;.868,-.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;.8674,-1.4979,0;2.2871,2.2304,0;2.1644,4.2639,0;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;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;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;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	ChEBI2318;ChEBI5965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2318.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2318.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2318.sdf