CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180512 (96329)

Formula C₁₆H₂₂O₆

MW 310.35

InChIKey KRZCZJUXOKTLEH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 1.8915

PSA 97.74

MR 78.2548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.59674

PM7_Total_Energy_ev -4035.60765

PM7_Electronic_Energy_ev -27287.61614

PM7_Dipole_Debye 4.06593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev 0.349

PM7_COSMO_Area_square_ang 343.6

PM7_COSMO_Volue_cubic_ang 375

PM7_Electron_Affinity_ev -0.349

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 10.653

PM7_Global_Hardness_ev 5.3265

PM7_Global_Softness_ev 0.18774054257016803

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -1.331625

PM7_Electrophilicity_ev 2.3256834929127943

OPENEYE_Name 8-[(4~{a}~{R},5~{R},7~{a}~{S})-2,6-dioxo-3,4,4~{a},5,7,7~{a}-hexahydrocyclopenta[b]pyran-5-yl]-6-oxo-octanoic acid

SMILES C1(=O)CC2C(C1CCC(=O)CCCCC(=O)O)CCC(=O)O2

Canonical_SMILES O=C(CC[C@H]1C(=O)C[C@H]2[C@@H]1CCC(=O)O2)CCCCC(=O)O

InChI 1/C16H22O6/c17-10(3-1-2-4-15(19)20)5-6-11-12-7-8-16(21)22-14(12)9-13(11)18/h11-12,14H,1-9H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H22O6/c17-10(3-1-2-4-15(19)20)5-6-11-12-7-8-16(21)22-14(12)9-13(11)18/h11-12,14H,1-9H2,(H,19,20)/t11-,12-,14+/m1/s1

AuxInfo 1/1/N:15,16,12,13,11,14,7,6,5,3,8,9,1,10,4,2,19,17,20,22,18,21/E:(19,20)/F:15,16,12,13,11,14,7,6,5,3,8,9,1,10,4,2,19,17,22,20,18,21/rA:44cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s1;s7s8;s5s9;s3;s3;s4;s8s11;s12;s13s15;d1;d2;d3;d4;s2s10;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s22;/rC:3.2858,.5022,0;;5.9414,3.1919,0;5.9413,8.1919,0;2.6938,-.3126,0;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;1.736,1.0058,0;1.736,-.0013,0;5.0753,2.6918,0;5.9413,4.1919,0;5.9413,7.1919,0;4.2093,2.1918,0;5.9413,5.1919,0;5.9413,6.1919,0;4.2858,.5023,0;-.8653,-.5012,0;6.8074,2.6919,0;6.8073,8.6919,0;.868,-.4979,0;5.0752,8.6918,0;3.1268,-.5626,0;2.4904,-.7694,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;2.4905,1.7736,0;1.3023,.7571,0;1.7873,-.4987,0;5.3254,2.2588,0;4.8253,3.1249,0;5.4413,4.1919,0;6.4413,4.1919,0;6.4413,7.1919,0;5.4413,7.1919,0;3.9593,2.6248,0;4.4593,1.7588,0;5.4413,5.1919,0;6.4413,5.1919,0;6.4413,6.1919,0;5.4413,6.1919,0;5.0752,9.1918,0;

Duplicates ChEBI180512

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180512.sdf

Formula	C₁₆H₂₂O₆
MW	310.35
InChIKey	KRZCZJUXOKTLEH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	1.8915
PSA	97.74
MR	78.2548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.59674
PM7_Total_Energy_ev	-4035.60765
PM7_Electronic_Energy_ev	-27287.61614
PM7_Dipole_Debye	4.06593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	0.349
PM7_COSMO_Area_square_ang	343.6
PM7_COSMO_Volue_cubic_ang	375
PM7_Electron_Affinity_ev	-0.349
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	10.653
PM7_Global_Hardness_ev	5.3265
PM7_Global_Softness_ev	0.18774054257016803
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-1.331625
PM7_Electrophilicity_ev	2.3256834929127943
OPENEYE_Name	8-[(4~{a}~{R},5~{R},7~{a}~{S})-2,6-dioxo-3,4,4~{a},5,7,7~{a}-hexahydrocyclopenta[b]pyran-5-yl]-6-oxo-octanoic acid
SMILES	C1(=O)CC2C(C1CCC(=O)CCCCC(=O)O)CCC(=O)O2
Canonical_SMILES	O=C(CC[C@H]1C(=O)C[C@H]2[C@@H]1CCC(=O)O2)CCCCC(=O)O
InChI	1/C16H22O6/c17-10(3-1-2-4-15(19)20)5-6-11-12-7-8-16(21)22-14(12)9-13(11)18/h11-12,14H,1-9H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H22O6/c17-10(3-1-2-4-15(19)20)5-6-11-12-7-8-16(21)22-14(12)9-13(11)18/h11-12,14H,1-9H2,(H,19,20)/t11-,12-,14+/m1/s1
AuxInfo	1/1/N:15,16,12,13,11,14,7,6,5,3,8,9,1,10,4,2,19,17,20,22,18,21/E:(19,20)/F:15,16,12,13,11,14,7,6,5,3,8,9,1,10,4,2,19,17,22,20,18,21/rA:44cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s1;s7s8;s5s9;s3;s3;s4;s8s11;s12;s13s15;d1;d2;d3;d4;s2s10;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s22;/rC:3.2858,.5022,0;;5.9414,3.1919,0;5.9413,8.1919,0;2.6938,-.3126,0;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;1.736,1.0058,0;1.736,-.0013,0;5.0753,2.6918,0;5.9413,4.1919,0;5.9413,7.1919,0;4.2093,2.1918,0;5.9413,5.1919,0;5.9413,6.1919,0;4.2858,.5023,0;-.8653,-.5012,0;6.8074,2.6919,0;6.8073,8.6919,0;.868,-.4979,0;5.0752,8.6918,0;3.1268,-.5626,0;2.4904,-.7694,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;2.4905,1.7736,0;1.3023,.7571,0;1.7873,-.4987,0;5.3254,2.2588,0;4.8253,3.1249,0;5.4413,4.1919,0;6.4413,4.1919,0;6.4413,7.1919,0;5.4413,7.1919,0;3.9593,2.6248,0;4.4593,1.7588,0;5.4413,5.1919,0;6.4413,5.1919,0;6.4413,6.1919,0;5.4413,6.1919,0;5.0752,9.1918,0;
Duplicates	ChEBI180512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180512.sdf