CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177693_s0 (93953)

Formula C₁₆H₃₂O₆

MW 320.43

InChIKey JDRSMPFHFNXQRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 0.9436

PSA 99.38

MR 83.7292

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.04699

PM7_Total_Energy_ev -4169.92306

PM7_Electronic_Energy_ev -30165.78829

PM7_Dipole_Debye 2.01805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.354

PM7_LUMO_Energy_ev 1.102

PM7_COSMO_Area_square_ang 386.51

PM7_COSMO_Volue_cubic_ang 417.26

PM7_Electron_Affinity_ev -1.102

PM7_Ionization_Energy_ev 10.354

PM7_Energy_Gap_ev 11.456

PM7_Global_Hardness_ev 5.728

PM7_Global_Softness_ev 0.17458100558659218

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.432

PM7_Electrophilicity_ev 1.86800593575419

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

SMILES C1(C(C(OC(C1O)OCCCCCCCCCC)CO)O)O

Canonical_SMILES CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3

InChI_3D 1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15+,16-/m1/s1

AuxInfo 1/0/N:6,8,9,10,11,12,13,14,15,16,7,4,2,1,3,5,21,19,18,20,22,17/rA:54cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s4s5;s1;s2;s3;s7;s5s16;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.6704,11.8244,0;-1.4725,3.1448,0;4.3246,10.8861,0;3.9789,9.9478,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.2012,11.9973,0;5.1395,11.6516,0;4.8432,12.2936,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.7938,10.7132,0;3.8555,11.059,0;4.4481,9.7749,0;3.5098,10.1206,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI177693_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177693_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177693_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177693_s0.sdf

Formula	C₁₆H₃₂O₆
MW	320.43
InChIKey	JDRSMPFHFNXQRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	0.9436
PSA	99.38
MR	83.7292
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.04699
PM7_Total_Energy_ev	-4169.92306
PM7_Electronic_Energy_ev	-30165.78829
PM7_Dipole_Debye	2.01805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.354
PM7_LUMO_Energy_ev	1.102
PM7_COSMO_Area_square_ang	386.51
PM7_COSMO_Volue_cubic_ang	417.26
PM7_Electron_Affinity_ev	-1.102
PM7_Ionization_Energy_ev	10.354
PM7_Energy_Gap_ev	11.456
PM7_Global_Hardness_ev	5.728
PM7_Global_Softness_ev	0.17458100558659218
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.432
PM7_Electrophilicity_ev	1.86800593575419
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-decoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCCCCCCCCCC)CO)O)O
Canonical_SMILES	CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3
InChI_3D	1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15+,16-/m1/s1
AuxInfo	1/0/N:6,8,9,10,11,12,13,14,15,16,7,4,2,1,3,5,21,19,18,20,22,17/rA:54cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s4s5;s1;s2;s3;s7;s5s16;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.6704,11.8244,0;-1.4725,3.1448,0;4.3246,10.8861,0;3.9789,9.9478,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.2012,11.9973,0;5.1395,11.6516,0;4.8432,12.2936,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.7938,10.7132,0;3.8555,11.059,0;4.4481,9.7749,0;3.5098,10.1206,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI177693_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177693_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177693_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177693_s0.sdf