CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186746 (101242)

Formula C₁₆H₂₄O₇

MW 328.36

InChIKey XWBICGCZKGTPCH-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 1.4116

PSA 128.97

MR 82.0174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.59548

PM7_Total_Energy_ev -4358.44263

PM7_Electronic_Energy_ev -29944.06576

PM7_Dipole_Debye 8.09532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 365.82

PM7_COSMO_Volue_cubic_ang 400.98

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 10.138

PM7_Global_Hardness_ev 5.069

PM7_Global_Softness_ev 0.19727756954034326

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.26725

PM7_Electrophilicity_ev 2.455131288222529

OPENEYE_Name (7~{R})-7-[(1~{S},2~{R})-2-(3-carboxypropyl)-3-oxo-cyclopentyl]-7-hydroxy-5-oxo-heptanoic acid

SMILES C1(=O)CCC(C1CCCC(=O)O)C(CC(=O)CCCC(=O)O)O

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

InChI 1/C16H24O7/c17-10(3-1-5-15(20)21)9-14(19)12-7-8-13(18)11(12)4-2-6-16(22)23/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C16H24O7/c17-10(3-1-5-15(20)21)9-14(19)12-7-8-13(18)11(12)4-2-6-16(22)23/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12+,14-/m1/s1

AuxInfo 1/1/N:14,15,9,13,11,12,6,5,10,2,7,8,1,16,3,4,18,17,23,19,21,20,22/E:(20,21)(22,23)/F:14,15,9,13,11,12,6,5,10,2,7,8,1,16,3,4,18,17,23,21,19,22,20/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s6s7;s2;s2;s3;s4;s7;s9s11;s12s13;s8s10;d1;d2;d3;d4;s3;s4;s16;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s22;s23;/rC:;-4.7347,-.5712,0;-5.1553,-4.549,0;-.5091,-4.7244,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-4.8398,-1.5657,0;-3.8209,-.165,0;-5.0501,-3.5546,0;-.6127,-3.7298,0;-.82,-1.7406,0;-4.945,-2.5601,0;-.7164,-2.7352,0;-2.9071,.2411,0;.5869,-.8097,0;-5.5433,.0171,0;-4.3466,-5.1373,0;-1.3186,-5.3115,0;-6.0691,-4.9552,0;.4041,-5.132,0;-3.3132,1.1549,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-5.337,-1.5131,0;-4.3426,-1.6182,0;-3.6178,-.6219,0;-4.0239,.2919,0;-4.5529,-3.6072,0;-5.5473,-3.502,0;-1.11,-3.7816,0;-.1154,-3.678,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-5.4422,-2.5075,0;-4.4477,-2.6127,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-2.704,-.2158,0;-6.1216,-5.4524,0;.4559,-5.6293,0;-3.0191,1.5592,0;

Duplicates ChEBI186746

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186746.sdf

Formula	C₁₆H₂₄O₇
MW	328.36
InChIKey	XWBICGCZKGTPCH-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	1.4116
PSA	128.97
MR	82.0174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.59548
PM7_Total_Energy_ev	-4358.44263
PM7_Electronic_Energy_ev	-29944.06576
PM7_Dipole_Debye	8.09532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	365.82
PM7_COSMO_Volue_cubic_ang	400.98
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	10.138
PM7_Global_Hardness_ev	5.069
PM7_Global_Softness_ev	0.19727756954034326
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.26725
PM7_Electrophilicity_ev	2.455131288222529
OPENEYE_Name	(7~{R})-7-[(1~{S},2~{R})-2-(3-carboxypropyl)-3-oxo-cyclopentyl]-7-hydroxy-5-oxo-heptanoic acid
SMILES	C1(=O)CCC(C1CCCC(=O)O)C(CC(=O)CCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCC(=O)C[C@H]([C@H]1CCC(=O)[C@@H]1CCCC(=O)O)O
InChI	1/C16H24O7/c17-10(3-1-5-15(20)21)9-14(19)12-7-8-13(18)11(12)4-2-6-16(22)23/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C16H24O7/c17-10(3-1-5-15(20)21)9-14(19)12-7-8-13(18)11(12)4-2-6-16(22)23/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12+,14-/m1/s1
AuxInfo	1/1/N:14,15,9,13,11,12,6,5,10,2,7,8,1,16,3,4,18,17,23,19,21,20,22/E:(20,21)(22,23)/F:14,15,9,13,11,12,6,5,10,2,7,8,1,16,3,4,18,17,23,21,19,22,20/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s6s7;s2;s2;s3;s4;s7;s9s11;s12s13;s8s10;d1;d2;d3;d4;s3;s4;s16;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s21;s22;s23;/rC:;-4.7347,-.5712,0;-5.1553,-4.549,0;-.5091,-4.7244,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;-4.8398,-1.5657,0;-3.8209,-.165,0;-5.0501,-3.5546,0;-.6127,-3.7298,0;-.82,-1.7406,0;-4.945,-2.5601,0;-.7164,-2.7352,0;-2.9071,.2411,0;.5869,-.8097,0;-5.5433,.0171,0;-4.3466,-5.1373,0;-1.3186,-5.3115,0;-6.0691,-4.9552,0;.4041,-5.132,0;-3.3132,1.1549,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-5.337,-1.5131,0;-4.3426,-1.6182,0;-3.6178,-.6219,0;-4.0239,.2919,0;-4.5529,-3.6072,0;-5.5473,-3.502,0;-1.11,-3.7816,0;-.1154,-3.678,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-5.4422,-2.5075,0;-4.4477,-2.6127,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-2.704,-.2158,0;-6.1216,-5.4524,0;.4559,-5.6293,0;-3.0191,1.5592,0;
Duplicates	ChEBI186746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186746.sdf