CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193234 (106602)

Formula C₁₆H₂₄O₇

MW 328.36

InChIKey XSGSZQDCVYMZGQ-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 4

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP 0.9794

PSA 132.13

MR 82.5052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.2877

PM7_Total_Energy_ev -4357.73103

PM7_Electronic_Energy_ev -30932.74496

PM7_Dipole_Debye 2.87641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.059

PM7_LUMO_Energy_ev 0.607

PM7_COSMO_Area_square_ang 359.79

PM7_COSMO_Volue_cubic_ang 406.87

PM7_Electron_Affinity_ev -0.607

PM7_Ionization_Energy_ev 10.059

PM7_Energy_Gap_ev 10.666

PM7_Global_Hardness_ev 5.333

PM7_Global_Softness_ev 0.18751171948246764

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.33325

PM7_Electrophilicity_ev 2.094044252765798

OPENEYE_Name 6-[(1~{R},2~{R},3~{S},5~{S})-2-[(~{Z})-4-carboxybut-2-enyl]-3,5-dihydroxy-cyclopentyl]-4-oxo-hexanoic acid

SMILES C(=CCC1C(C(CC1O)O)CCC(=O)CCC(=O)O)CC(=O)O

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

InChI 1/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)/b2-1-/t11-,12-,13+,14+/m1/s1

AuxInfo 1/1/N:2,1,12,11,14,13,16,15,6,3,7,8,9,10,4,5,17,22,23,18,20,19,21/E:(20,21)(22,23)/F:2,1,12,11,14,13,16,15,6,3,7,8,9,10,4,5,17,22,23,20,18,21,19/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s7;s6s7;s6s8;s1s4;s2s7;s3;s3;s5s13;s8s14;d3;d4;d5;s4;s5;s9;s10;s1;s2;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s22;s23;/rC:2.9966,-1.5274,0;2.689,-.5759,0;-.6127,-3.7298,0;4.9523,-1.9462,0;-3.0413,-5.491,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.9744,-1.7368,0;1.7112,-.3665,0;-1.4223,-4.3169,0;-.7164,-2.7352,0;-2.2318,-4.9039,0;-.82,-1.7406,0;.3005,-4.1373,0;5.2598,-2.8977,0;-3.9545,-5.0835,0;5.6225,-1.2041,0;-2.9377,-6.4856,0;1.1882,2.4666,0;-2.9071,.2411,0;2.6615,-1.8984,0;3.0242,-.2048,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;4.0791,-1.2479,0;3.8697,-2.2257,0;1.6065,-.8554,0;1.8159,.1225,0;-1.1287,-4.7216,0;-1.7158,-3.9121,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-2.5253,-4.4992,0;-1.9383,-5.3087,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;6.1114,-1.3088,0;-3.3424,-6.7792,0;1.6882,2.4661,0;-3.3114,.5353,0;

Duplicates ChEBI193234

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193234.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193234.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193234.sdf

Formula	C₁₆H₂₄O₇
MW	328.36
InChIKey	XSGSZQDCVYMZGQ-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	4
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	0.9794
PSA	132.13
MR	82.5052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.2877
PM7_Total_Energy_ev	-4357.73103
PM7_Electronic_Energy_ev	-30932.74496
PM7_Dipole_Debye	2.87641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.059
PM7_LUMO_Energy_ev	0.607
PM7_COSMO_Area_square_ang	359.79
PM7_COSMO_Volue_cubic_ang	406.87
PM7_Electron_Affinity_ev	-0.607
PM7_Ionization_Energy_ev	10.059
PM7_Energy_Gap_ev	10.666
PM7_Global_Hardness_ev	5.333
PM7_Global_Softness_ev	0.18751171948246764
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.33325
PM7_Electrophilicity_ev	2.094044252765798
OPENEYE_Name	6-[(1~{R},2~{R},3~{S},5~{S})-2-[(~{Z})-4-carboxybut-2-enyl]-3,5-dihydroxy-cyclopentyl]-4-oxo-hexanoic acid
SMILES	C(=CCC1C(C(CC1O)O)CCC(=O)CCC(=O)O)CC(=O)O
Canonical_SMILES	O=C(CC[C@H]1[C@@H](O)C[C@@H]([C@@H]1C/C=CCC(=O)O)O)CCC(=O)O
InChI	1/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)/b2-1-/t11-,12-,13+,14+/m1/s1
AuxInfo	1/1/N:2,1,12,11,14,13,16,15,6,3,7,8,9,10,4,5,17,22,23,18,20,19,21/E:(20,21)(22,23)/F:2,1,12,11,14,13,16,15,6,3,7,8,9,10,4,5,17,22,23,20,18,21,19/rA:47cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s7;s6s7;s6s8;s1s4;s2s7;s3;s3;s5s13;s8s14;d3;d4;d5;s4;s5;s9;s10;s1;s2;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s22;s23;/rC:2.9966,-1.5274,0;2.689,-.5759,0;-.6127,-3.7298,0;4.9523,-1.9462,0;-3.0413,-5.491,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.9744,-1.7368,0;1.7112,-.3665,0;-1.4223,-4.3169,0;-.7164,-2.7352,0;-2.2318,-4.9039,0;-.82,-1.7406,0;.3005,-4.1373,0;5.2598,-2.8977,0;-3.9545,-5.0835,0;5.6225,-1.2041,0;-2.9377,-6.4856,0;1.1882,2.4666,0;-2.9071,.2411,0;2.6615,-1.8984,0;3.0242,-.2048,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;4.0791,-1.2479,0;3.8697,-2.2257,0;1.6065,-.8554,0;1.8159,.1225,0;-1.1287,-4.7216,0;-1.7158,-3.9121,0;-1.2137,-2.787,0;-.2191,-2.6834,0;-2.5253,-4.4992,0;-1.9383,-5.3087,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;6.1114,-1.3088,0;-3.3424,-6.7792,0;1.6882,2.4661,0;-3.3114,.5353,0;
Duplicates	ChEBI193234
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193234.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193234.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193234.sdf