CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179318_s0 (95325)

Formula C₁₆H₃₀O₇

MW 334.41

InChIKey ULYNCQBACUVFJM-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 6

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 1.3

logP 1.0343

PSA 116.45

MR 84.3392

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.97201

PM7_Total_Energy_ev -4438.78489

PM7_Electronic_Energy_ev -34756.7851

PM7_Dipole_Debye 3.54568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev 0.819

PM7_COSMO_Area_square_ang 367.11

PM7_COSMO_Volue_cubic_ang 423.78

PM7_Electron_Affinity_ev -0.819

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 10.576

PM7_Global_Hardness_ev 5.288

PM7_Global_Softness_ev 0.18910741301059

PM7_Chemical_Potential_ev -4.469

PM7_Electronigativity_ev 4.469

PM7_Back_Donation_Energy_ev -1.322

PM7_Electrophilicity_ev 1.8884229387291982

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

SMILES C(=O)(CC(CCCCCCC)OC1C(C(C(C(O1)C)O)O)O)O

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

InChI 1/C16H30O7/c1-3-4-5-6-7-8-11(9-12(17)18)23-16-15(21)14(20)13(19)10(2)22-16/h10-11,13-16,19-21H,3-9H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H30O7/c1-3-4-5-6-7-8-11(9-12(17)18)23-16-15(21)14(20)13(19)10(2)22-16/h10-11,13-16,19-21H,3-9H2,1-2H3,(H,17,18)/t10-,11+,13+,14-,15+,16-/m1/s1

AuxInfo 1/1/N:8,7,10,11,12,13,14,15,9,5,16,1,3,2,4,6,17,19,21,20,22,18,23/E:(17,18)/F:8,7,10,11,12,13,14,15,9,5,16,1,3,2,4,6,19,17,21,20,22,18,23/rA:53cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s10;s11;s12;s13;s14;s9s15;d1;s5s6;s1;s2;s3;s4;s6s16;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;s22;/rC:3.4356,2.688,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2132,2.441,0;-5.0095,5.7994,0;2.4973,3.0337,0;-4.0711,5.4537,0;-3.1328,5.108,0;-2.1944,4.7622,0;-1.2561,4.4165,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;3.6054,1.7025,0;0,2.0104,0;4.2042,3.3277,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;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;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;-5.1823,5.3302,0;-4.8366,6.2685,0;-5.4786,5.9722,0;2.3244,2.5645,0;2.6701,3.5028,0;-3.8983,5.9228,0;-4.244,4.9845,0;-2.9599,5.5771,0;-3.3056,4.6388,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;4.6733,3.1549,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI179318_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179318_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179318_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179318_s0.sdf

Formula	C₁₆H₃₀O₇
MW	334.41
InChIKey	ULYNCQBACUVFJM-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	6
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	1.3
logP	1.0343
PSA	116.45
MR	84.3392
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.97201
PM7_Total_Energy_ev	-4438.78489
PM7_Electronic_Energy_ev	-34756.7851
PM7_Dipole_Debye	3.54568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	0.819
PM7_COSMO_Area_square_ang	367.11
PM7_COSMO_Volue_cubic_ang	423.78
PM7_Electron_Affinity_ev	-0.819
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	10.576
PM7_Global_Hardness_ev	5.288
PM7_Global_Softness_ev	0.18910741301059
PM7_Chemical_Potential_ev	-4.469
PM7_Electronigativity_ev	4.469
PM7_Back_Donation_Energy_ev	-1.322
PM7_Electrophilicity_ev	1.8884229387291982
OPENEYE_Name	(3~{S})-3-[(2~{S},3~{S},4~{R},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxydecanoic acid
SMILES	C(=O)(CC(CCCCCCC)OC1C(C(C(C(O1)C)O)O)O)O
Canonical_SMILES	CCCCCCC[C@H](O[C@H]1O[C@H](C)[C@@H]([C@H]([C@@H]1O)O)O)CC(=O)O
InChI	1/C16H30O7/c1-3-4-5-6-7-8-11(9-12(17)18)23-16-15(21)14(20)13(19)10(2)22-16/h10-11,13-16,19-21H,3-9H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H30O7/c1-3-4-5-6-7-8-11(9-12(17)18)23-16-15(21)14(20)13(19)10(2)22-16/h10-11,13-16,19-21H,3-9H2,1-2H3,(H,17,18)/t10-,11+,13+,14-,15+,16-/m1/s1
AuxInfo	1/1/N:8,7,10,11,12,13,14,15,9,5,16,1,3,2,4,6,17,19,21,20,22,18,23/E:(17,18)/F:8,7,10,11,12,13,14,15,9,5,16,1,3,2,4,6,19,17,21,20,22,18,23/rA:53cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s10;s11;s12;s13;s14;s9s15;d1;s5s6;s1;s2;s3;s4;s6s16;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;s22;/rC:3.4356,2.688,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2132,2.441,0;-5.0095,5.7994,0;2.4973,3.0337,0;-4.0711,5.4537,0;-3.1328,5.108,0;-2.1944,4.7622,0;-1.2561,4.4165,0;-.3178,4.0708,0;.6206,3.7251,0;1.5589,3.3794,0;3.6054,1.7025,0;0,2.0104,0;4.2042,3.3277,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;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;-1.6824,2.2682,0;-.744,2.6139,0;-1.3861,2.9102,0;-5.1823,5.3302,0;-4.8366,6.2685,0;-5.4786,5.9722,0;2.3244,2.5645,0;2.6701,3.5028,0;-3.8983,5.9228,0;-4.244,4.9845,0;-2.9599,5.5771,0;-3.3056,4.6388,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-1.0832,4.8857,0;-1.4289,3.9474,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;4.6733,3.1549,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI179318_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179318_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179318_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179318_s0.sdf