CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5673 (2428)

Formula C₁₃H₂₄O₇

MW 292.33

InChIKey GWNOOUALMJFRLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP -0.7001

PSA 116.45

MR 69.5082

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.20156

PM7_Total_Energy_ev -3988.44296

PM7_Electronic_Energy_ev -27028.43464

PM7_Dipole_Debye 4.25212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.568

PM7_LUMO_Energy_ev 0.61

PM7_COSMO_Area_square_ang 330.65

PM7_COSMO_Volue_cubic_ang 355.51

PM7_Electron_Affinity_ev -0.61

PM7_Ionization_Energy_ev 10.568

PM7_Energy_Gap_ev 11.178

PM7_Global_Hardness_ev 5.589

PM7_Global_Softness_ev 0.1789228842368939

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -1.39725

PM7_Electrophilicity_ev 2.217788602612274

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] heptanoate

SMILES C(=O)(CCCCCC)OC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C13H24O7/c1-2-3-4-5-6-9(15)20-13-12(18)11(17)10(16)8(7-14)19-13/h8,10-14,16-18H,2-7H2,1H3

InChI_3D 1S/C13H24O7/c1-2-3-4-5-6-9(15)20-13-12(18)11(17)10(16)8(7-14)19-13/h8,10-14,16-18H,2-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1

AuxInfo 1/0/N:7,10,12,13,11,8,9,5,1,3,2,4,6,19,14,17,16,18,15,20/rA:44cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7;s8;s10;s11s12;d1;s5s6;s2;s3;s4;s9;s1s6;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6477,8.8396,0;.9192,4.1479,0;-2.5903,1.1954,0;2.302,7.9013,0;1.2649,5.0863,0;1.9563,6.963,0;1.6106,6.0246,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.1786,9.0125,0;3.1169,8.6668,0;2.8206,9.3088,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.7712,7.7285,0;1.8328,8.0742,0;1.734,4.9134,0;.7957,5.2591,0;2.4255,6.7901,0;1.4871,7.1358,0;2.0798,5.8518,0;1.1414,6.1975,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI5673

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5673.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5673.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5673.sdf

Formula	C₁₃H₂₄O₇
MW	292.33
InChIKey	GWNOOUALMJFRLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	-0.7001
PSA	116.45
MR	69.5082
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.20156
PM7_Total_Energy_ev	-3988.44296
PM7_Electronic_Energy_ev	-27028.43464
PM7_Dipole_Debye	4.25212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.568
PM7_LUMO_Energy_ev	0.61
PM7_COSMO_Area_square_ang	330.65
PM7_COSMO_Volue_cubic_ang	355.51
PM7_Electron_Affinity_ev	-0.61
PM7_Ionization_Energy_ev	10.568
PM7_Energy_Gap_ev	11.178
PM7_Global_Hardness_ev	5.589
PM7_Global_Softness_ev	0.1789228842368939
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-1.39725
PM7_Electrophilicity_ev	2.217788602612274
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] heptanoate
SMILES	C(=O)(CCCCCC)OC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C13H24O7/c1-2-3-4-5-6-9(15)20-13-12(18)11(17)10(16)8(7-14)19-13/h8,10-14,16-18H,2-7H2,1H3
InChI_3D	1S/C13H24O7/c1-2-3-4-5-6-9(15)20-13-12(18)11(17)10(16)8(7-14)19-13/h8,10-14,16-18H,2-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1
AuxInfo	1/0/N:7,10,12,13,11,8,9,5,1,3,2,4,6,19,14,17,16,18,15,20/rA:44cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s7;s8;s10;s11s12;d1;s5s6;s2;s3;s4;s9;s1s6;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6477,8.8396,0;.9192,4.1479,0;-2.5903,1.1954,0;2.302,7.9013,0;1.2649,5.0863,0;1.9563,6.963,0;1.6106,6.0246,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.1786,9.0125,0;3.1169,8.6668,0;2.8206,9.3088,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.7712,7.7285,0;1.8328,8.0742,0;1.734,4.9134,0;.7957,5.2591,0;2.4255,6.7901,0;1.4871,7.1358,0;2.0798,5.8518,0;1.1414,6.1975,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI5673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5673.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5673.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5673.sdf