CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183603 (98408)

Formula C₁₆H₂₂O₆

MW 310.35

InChIKey KPFBKANRLYZJQP-PXPUHDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 2.2168

PSA 108.74

MR 80.3816

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.13843

PM7_Total_Energy_ev -4035.28708

PM7_Electronic_Energy_ev -26612.103

PM7_Dipole_Debye 4.21525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.206

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 357.06

PM7_COSMO_Volue_cubic_ang 385.02

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 10.206

PM7_Energy_Gap_ev 9.677

PM7_Global_Hardness_ev 4.8385

PM7_Global_Softness_ev 0.2066756226103131

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -1.209625

PM7_Electrophilicity_ev 2.9771681564534465

OPENEYE_Name 8-[(1~{R},2~{S})-2-(2-carboxyethyl)-5-oxo-cyclopent-3-en-1-yl]-6-oxo-octanoic acid

SMILES C1=CC(C(C1=O)CCC(=O)CCCCC(=O)O)CCC(=O)O

Canonical_SMILES O=C(CC[C@@H]1[C@@H](CCC(=O)O)C=CC1=O)CCCCC(=O)O

InChI 1/C16H22O6/c17-12(3-1-2-4-15(19)20)7-8-13-11(5-9-14(13)18)6-10-16(21)22/h5,9,11,13H,1-4,6-8,10H2,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C16H22O6/c17-12(3-1-2-4-15(19)20)7-8-13-11(5-9-14(13)18)6-10-16(21)22/h5,9,11,13H,1-4,6-8,10H2,(H,19,20)(H,21,22)/t11-,13-/m1/s1

AuxInfo 1/1/N:15,16,10,12,2,13,9,14,1,11,7,4,8,3,6,5,18,17,20,22,19,21/E:(19,20)(21,22)/F:15,16,10,12,2,13,9,14,1,11,7,4,8,3,6,5,18,17,22,20,21,19/rA:44cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3s7;s4;s4;s5;s6;s7s11;s8s9;s10;s12s15;d3;d4;d5;d6;s5;s6;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;/rC:;1.0014,0,0;-.3065,.9519,0;-2.0146,4.324,0;4.7364,-.579,0;-6.903,3.2738,0;1.3131,.9519,0;.5007,1.5426,0;-1.3438,3.5823,0;-2.9923,4.1139,0;3.8235,-.1708,0;-5.9253,3.4839,0;2.9106,.2375,0;-.6731,2.8406,0;-3.9699,3.9039,0;-4.9476,3.6939,0;-1.2577,1.2606,0;-1.7076,5.2757,0;4.8393,-1.5737,0;-7.5738,4.0155,0;5.5464,.0074,0;-7.21,2.3221,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5635,1.3847,0;.8349,1.9145,0;-.973,3.9176,0;-1.7147,3.2469,0;-2.8872,3.6251,0;-3.0973,4.6028,0;3.6194,-.6272,0;4.0276,.2857,0;-6.0304,3.9727,0;-5.8203,2.995,0;3.1148,.6939,0;2.7065,-.219,0;-1.0439,2.5052,0;-.3022,3.1759,0;-3.8649,3.4151,0;-4.075,4.3928,0;-5.0527,4.1827,0;-4.8426,3.205,0;6.0028,-.1967,0;-7.6988,2.2171,0;

Duplicates ChEBI183603

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183603.sdf

Formula	C₁₆H₂₂O₆
MW	310.35
InChIKey	KPFBKANRLYZJQP-PXPUHDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	2.2168
PSA	108.74
MR	80.3816
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.13843
PM7_Total_Energy_ev	-4035.28708
PM7_Electronic_Energy_ev	-26612.103
PM7_Dipole_Debye	4.21525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.206
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	357.06
PM7_COSMO_Volue_cubic_ang	385.02
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	10.206
PM7_Energy_Gap_ev	9.677
PM7_Global_Hardness_ev	4.8385
PM7_Global_Softness_ev	0.2066756226103131
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-1.209625
PM7_Electrophilicity_ev	2.9771681564534465
OPENEYE_Name	8-[(1~{R},2~{S})-2-(2-carboxyethyl)-5-oxo-cyclopent-3-en-1-yl]-6-oxo-octanoic acid
SMILES	C1=CC(C(C1=O)CCC(=O)CCCCC(=O)O)CCC(=O)O
Canonical_SMILES	O=C(CC[C@@H]1[C@@H](CCC(=O)O)C=CC1=O)CCCCC(=O)O
InChI	1/C16H22O6/c17-12(3-1-2-4-15(19)20)7-8-13-11(5-9-14(13)18)6-10-16(21)22/h5,9,11,13H,1-4,6-8,10H2,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C16H22O6/c17-12(3-1-2-4-15(19)20)7-8-13-11(5-9-14(13)18)6-10-16(21)22/h5,9,11,13H,1-4,6-8,10H2,(H,19,20)(H,21,22)/t11-,13-/m1/s1
AuxInfo	1/1/N:15,16,10,12,2,13,9,14,1,11,7,4,8,3,6,5,18,17,20,22,19,21/E:(19,20)(21,22)/F:15,16,10,12,2,13,9,14,1,11,7,4,8,3,6,5,18,17,22,20,21,19/rA:44cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3s7;s4;s4;s5;s6;s7s11;s8s9;s10;s12s15;d3;d4;d5;d6;s5;s6;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;/rC:;1.0014,0,0;-.3065,.9519,0;-2.0146,4.324,0;4.7364,-.579,0;-6.903,3.2738,0;1.3131,.9519,0;.5007,1.5426,0;-1.3438,3.5823,0;-2.9923,4.1139,0;3.8235,-.1708,0;-5.9253,3.4839,0;2.9106,.2375,0;-.6731,2.8406,0;-3.9699,3.9039,0;-4.9476,3.6939,0;-1.2577,1.2606,0;-1.7076,5.2757,0;4.8393,-1.5737,0;-7.5738,4.0155,0;5.5464,.0074,0;-7.21,2.3221,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5635,1.3847,0;.8349,1.9145,0;-.973,3.9176,0;-1.7147,3.2469,0;-2.8872,3.6251,0;-3.0973,4.6028,0;3.6194,-.6272,0;4.0276,.2857,0;-6.0304,3.9727,0;-5.8203,2.995,0;3.1148,.6939,0;2.7065,-.219,0;-1.0439,2.5052,0;-.3022,3.1759,0;-3.8649,3.4151,0;-4.075,4.3928,0;-5.0527,4.1827,0;-4.8426,3.205,0;6.0028,-.1967,0;-7.6988,2.2171,0;
Duplicates	ChEBI183603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183603.sdf