CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185107_s0 (99771)

Formula C₁₆H₂₈O₇

MW 332.39

InChIKey RMLMMXWVQHEIFK-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 7

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 0.95

logP 0.6662

PSA 116.45

MR 83.9032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.15034

PM7_Total_Energy_ev -4410.91654

PM7_Electronic_Energy_ev -34298.69076

PM7_Dipole_Debye 3.73021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev 0.676

PM7_COSMO_Area_square_ang 359.98

PM7_COSMO_Volue_cubic_ang 421.49

PM7_Electron_Affinity_ev -0.676

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 10.5

PM7_Global_Hardness_ev 5.25

PM7_Global_Softness_ev 0.19047619047619047

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -1.3125

PM7_Electrophilicity_ev 1.9925215238095237

OPENEYE_Name (2~{R},6~{R})-2,6-dimethyl-6-[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-oct-7-enoic acid

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

Canonical_SMILES C=C[C@](O[C@@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O)(CCC[C@H](C(=O)O)C)C

InChI 1/C16H28O7/c1-5-16(4,8-6-7-9(2)14(20)21)23-15-13(19)12(18)11(17)10(3)22-15/h5,9-13,15,17-19H,1,6-8H2,2-4H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H28O7/c1-5-16(4,8-6-7-9(2)14(20)21)23-15-13(19)12(18)11(17)10(3)22-15/h5,9-13,15,17-19H,1,6-8H2,2-4H3,(H,20,21)/t9-,10-,11-,12-,13+,15+,16+/m1/s1

AuxInfo 1/1/N:1,10,9,11,2,12,13,14,15,7,5,4,6,3,8,16,21,20,22,17,19,18,23/E:(20,21)/F:1,10,9,11,2,12,13,14,15,7,5,4,6,3,8,16,21,20,22,19,17,18,23/rA:51cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s7;;;;s12;s12;s3s10s13;s2s11s14;d3;s7s8;s3;s4;s5;s6;s8s16;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;s20;s21;s22;/rC:1.2649,5.0863,0;1.9046,4.3177,0;4.9666,1.0582,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;6.2506,1.6508,0;.6206,3.7251,0;3.4356,2.688,0;4.3739,2.3422,0;2.4973,3.0337,0;5.3123,1.9965,0;1.5589,3.3794,0;3.9811,.8884,0;0,2.0104,0;5.6063,.2896,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;1.4377,5.5555,0;.7721,5.0014,0;2.3974,4.4026,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;6.0778,1.1816,0;6.4235,2.12,0;6.7198,1.478,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;3.6085,3.1571,0;3.2628,2.2188,0;4.2011,1.8731,0;4.5468,2.8114,0;2.6701,3.5028,0;2.3244,2.5645,0;5.4851,2.4657,0;5.4335,-.1796,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates ChEBI185107_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185107_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185107_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185107_s0.sdf

Formula	C₁₆H₂₈O₇
MW	332.39
InChIKey	RMLMMXWVQHEIFK-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	7
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	0.95
logP	0.6662
PSA	116.45
MR	83.9032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.15034
PM7_Total_Energy_ev	-4410.91654
PM7_Electronic_Energy_ev	-34298.69076
PM7_Dipole_Debye	3.73021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	0.676
PM7_COSMO_Area_square_ang	359.98
PM7_COSMO_Volue_cubic_ang	421.49
PM7_Electron_Affinity_ev	-0.676
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	10.5
PM7_Global_Hardness_ev	5.25
PM7_Global_Softness_ev	0.19047619047619047
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-1.3125
PM7_Electrophilicity_ev	1.9925215238095237
OPENEYE_Name	(2~{R},6~{R})-2,6-dimethyl-6-[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-oct-7-enoic acid
SMILES	C=CC(C)(CCCC(C(=O)O)C)OC1C(C(C(C(O1)C)O)O)O
Canonical_SMILES	C=C[C@](O[C@@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O)(CCC[C@H](C(=O)O)C)C
InChI	1/C16H28O7/c1-5-16(4,8-6-7-9(2)14(20)21)23-15-13(19)12(18)11(17)10(3)22-15/h5,9-13,15,17-19H,1,6-8H2,2-4H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H28O7/c1-5-16(4,8-6-7-9(2)14(20)21)23-15-13(19)12(18)11(17)10(3)22-15/h5,9-13,15,17-19H,1,6-8H2,2-4H3,(H,20,21)/t9-,10-,11-,12-,13+,15+,16+/m1/s1
AuxInfo	1/1/N:1,10,9,11,2,12,13,14,15,7,5,4,6,3,8,16,21,20,22,17,19,18,23/E:(20,21)/F:1,10,9,11,2,12,13,14,15,7,5,4,6,3,8,16,21,20,22,19,17,18,23/rA:51cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6;s7;;;;s12;s12;s3s10s13;s2s11s14;d3;s7s8;s3;s4;s5;s6;s8s16;s1;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;s20;s21;s22;/rC:1.2649,5.0863,0;1.9046,4.3177,0;4.9666,1.0582,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;6.2506,1.6508,0;.6206,3.7251,0;3.4356,2.688,0;4.3739,2.3422,0;2.4973,3.0337,0;5.3123,1.9965,0;1.5589,3.3794,0;3.9811,.8884,0;0,2.0104,0;5.6063,.2896,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;1.4377,5.5555,0;.7721,5.0014,0;2.3974,4.4026,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;6.0778,1.1816,0;6.4235,2.12,0;6.7198,1.478,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;3.6085,3.1571,0;3.2628,2.2188,0;4.2011,1.8731,0;4.5468,2.8114,0;2.6701,3.5028,0;2.3244,2.5645,0;5.4851,2.4657,0;5.4335,-.1796,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	ChEBI185107_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185107_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185107_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185107_s0.sdf