CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183852 (98610)

Formula C₁₆H₂₈O₅

MW 300.39

InChIKey UIZLUZTVNFGFMX-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.1387

PSA 94.83

MR 81.2074

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.27411

PM7_Total_Energy_ev -3821.77422

PM7_Electronic_Energy_ev -27167.1551

PM7_Dipole_Debye 5.0106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 360.42

PM7_COSMO_Volue_cubic_ang 391.28

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 10.83

PM7_Global_Hardness_ev 5.415

PM7_Global_Softness_ev 0.18467220683287167

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -1.35375

PM7_Electrophilicity_ev 1.9132690674053554

OPENEYE_Name 3-[(1~{R},2~{R},3~{R},5~{R})-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]propanoic acid

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

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

InChI 1/C16H28O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-15,18-19H,2-10H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H28O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-15,18-19H,2-10H2,1H3,(H,20,21)/t12-,13-,14-,15-/m1/s1

AuxInfo 1/1/N:8,14,16,15,10,9,12,13,11,3,1,4,5,6,7,2,17,20,21,18,19/E:(20,21)/F:8,14,16,15,10,9,12,13,11,3,1,4,5,6,7,2,17,20,21,19,18/rA:49cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s1;s1;s2;s4s9;s5s11;s8;s10;s14s15;d1;d2;s2;s6;s7;s3;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;/rC:3.6669,-.7853,0;-.6127,-3.7298,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.0182,2.9254,0;2.689,-.5759,0;4.3371,-.0431,0;-.7164,-2.7352,0;1.7112,-.3665,0;-.82,-1.7406,0;6.3479,2.1832,0;5.0074,.699,0;5.6776,1.4411,0;3.9744,-1.7368,0;-1.4223,-4.3169,0;.3005,-4.1373,0;1.1882,2.4666,0;-2.9071,.2411,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;6.6471,3.2605,0;7.3892,2.5902,0;7.3533,3.2964,0;2.5843,-1.0648,0;2.7937,-.0869,0;3.9661,.292,0;4.7082,-.3783,0;-1.2137,-2.787,0;-.2191,-2.6834,0;1.8159,.1225,0;1.6065,-.8554,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;6.719,1.8481,0;5.9769,2.5184,0;4.6363,1.0341,0;5.3784,.3639,0;6.0487,1.106,0;5.3066,1.7762,0;.3523,-4.6347,0;1.6882,2.4661,0;-3.3114,.5353,0;

Duplicates ChEBI183852

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183852.sdf

Formula	C₁₆H₂₈O₅
MW	300.39
InChIKey	UIZLUZTVNFGFMX-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.1387
PSA	94.83
MR	81.2074
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.27411
PM7_Total_Energy_ev	-3821.77422
PM7_Electronic_Energy_ev	-27167.1551
PM7_Dipole_Debye	5.0106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	360.42
PM7_COSMO_Volue_cubic_ang	391.28
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	10.83
PM7_Global_Hardness_ev	5.415
PM7_Global_Softness_ev	0.18467220683287167
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-1.35375
PM7_Electrophilicity_ev	1.9132690674053554
OPENEYE_Name	3-[(1~{R},2~{R},3~{R},5~{R})-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]propanoic acid
SMILES	C(=O)(CCC1C(C(CC1O)O)CCC(=O)O)CCCCC
Canonical_SMILES	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H]([C@@H]1CCC(=O)O)O
InChI	1/C16H28O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-15,18-19H,2-10H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H28O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-15,18-19H,2-10H2,1H3,(H,20,21)/t12-,13-,14-,15-/m1/s1
AuxInfo	1/1/N:8,14,16,15,10,9,12,13,11,3,1,4,5,6,7,2,17,20,21,18,19/E:(20,21)/F:8,14,16,15,10,9,12,13,11,3,1,4,5,6,7,2,17,20,21,19,18/rA:49cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s1;s1;s2;s4s9;s5s11;s8;s10;s14s15;d1;d2;s2;s6;s7;s3;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;/rC:3.6669,-.7853,0;-.6127,-3.7298,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.0182,2.9254,0;2.689,-.5759,0;4.3371,-.0431,0;-.7164,-2.7352,0;1.7112,-.3665,0;-.82,-1.7406,0;6.3479,2.1832,0;5.0074,.699,0;5.6776,1.4411,0;3.9744,-1.7368,0;-1.4223,-4.3169,0;.3005,-4.1373,0;1.1882,2.4666,0;-2.9071,.2411,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;6.6471,3.2605,0;7.3892,2.5902,0;7.3533,3.2964,0;2.5843,-1.0648,0;2.7937,-.0869,0;3.9661,.292,0;4.7082,-.3783,0;-1.2137,-2.787,0;-.2191,-2.6834,0;1.8159,.1225,0;1.6065,-.8554,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;6.719,1.8481,0;5.9769,2.5184,0;4.6363,1.0341,0;5.3784,.3639,0;6.0487,1.106,0;5.3066,1.7762,0;.3523,-4.6347,0;1.6882,2.4661,0;-3.3114,.5353,0;
Duplicates	ChEBI183852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183852.sdf