CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193578 (106895)

Formula C₁₆H₂₆O₅

MW 298.38

InChIKey CIXGXJHOQWHINC-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.3469

PSA 91.67

MR 80.2456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.60997

PM7_Total_Energy_ev -3794.57986

PM7_Electronic_Energy_ev -26457.168

PM7_Dipole_Debye 3.29152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev 0.54

PM7_COSMO_Area_square_ang 355.68

PM7_COSMO_Volue_cubic_ang 383.9

PM7_Electron_Affinity_ev -0.54

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 10.562

PM7_Global_Hardness_ev 5.281

PM7_Global_Softness_ev 0.1893580761219466

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.32025

PM7_Electrophilicity_ev 2.12810840749858

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

SMILES C1(=O)CC(C(C1CCC(=O)CCCCC)CCC(=O)O)O

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

InChI 1/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1

AuxInfo 1/1/N:8,14,16,15,10,9,12,13,11,4,2,5,6,1,7,3,18,17,21,19,20/E:(20,21)/F:8,14,16,15,10,9,12,13,11,4,2,5,6,1,7,3,18,17,21,20,19/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4s6;;s2;s2;s3;s5s9;s6s11;s8;s10;s14s15;d1;d2;d3;s3;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;2.19,4.1976,0;-3.016,4.324,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-.3057,8.5302,0;1.6891,3.3321,0;1.6908,5.0641,0;-2.3452,3.5823,0;1.1882,2.4666,0;-1.6745,2.8406,0;.1935,7.6637,0;1.1917,5.9307,0;.6926,6.7972,0;.5869,-.8097,0;3.19,4.1966,0;-2.709,5.2757,0;-3.9937,4.1139,0;-2.9071,.2411,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-.7389,8.2807,0;.1276,8.7798,0;-.5552,8.9635,0;2.1219,3.0816,0;1.2563,3.5825,0;1.2576,4.8146,0;2.1241,5.3137,0;-1.9744,3.9176,0;-2.7161,3.2469,0;.7555,2.717,0;1.621,2.2161,0;-2.0453,2.5052,0;-1.3036,3.1759,0;.6267,7.9133,0;-.2398,7.4142,0;.7585,5.6811,0;1.625,6.1802,0;1.1259,7.0468,0;.2593,6.5476,0;-4.329,4.4848,0;-3.3114,.5353,0;

Duplicates ChEBI193578

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193578.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193578.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193578.sdf

Formula	C₁₆H₂₆O₅
MW	298.38
InChIKey	CIXGXJHOQWHINC-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.3469
PSA	91.67
MR	80.2456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.60997
PM7_Total_Energy_ev	-3794.57986
PM7_Electronic_Energy_ev	-26457.168
PM7_Dipole_Debye	3.29152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	0.54
PM7_COSMO_Area_square_ang	355.68
PM7_COSMO_Volue_cubic_ang	383.9
PM7_Electron_Affinity_ev	-0.54
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	10.562
PM7_Global_Hardness_ev	5.281
PM7_Global_Softness_ev	0.1893580761219466
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.32025
PM7_Electrophilicity_ev	2.12810840749858
OPENEYE_Name	3-[(1~{R},2~{R},5~{S})-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
SMILES	C1(=O)CC(C(C1CCC(=O)CCCCC)CCC(=O)O)O
Canonical_SMILES	CCCCCC(=O)CC[C@H]1C(=O)C[C@@H]([C@@H]1CCC(=O)O)O
InChI	1/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1
AuxInfo	1/1/N:8,14,16,15,10,9,12,13,11,4,2,5,6,1,7,3,18,17,21,19,20/E:(20,21)/F:8,14,16,15,10,9,12,13,11,4,2,5,6,1,7,3,18,17,21,20,19/rA:47cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4s6;;s2;s2;s3;s5s9;s6s11;s8;s10;s14s15;d1;d2;d3;s3;s7;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;/rC:;2.19,4.1976,0;-3.016,4.324,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-.3057,8.5302,0;1.6891,3.3321,0;1.6908,5.0641,0;-2.3452,3.5823,0;1.1882,2.4666,0;-1.6745,2.8406,0;.1935,7.6637,0;1.1917,5.9307,0;.6926,6.7972,0;.5869,-.8097,0;3.19,4.1966,0;-2.709,5.2757,0;-3.9937,4.1139,0;-2.9071,.2411,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-.7389,8.2807,0;.1276,8.7798,0;-.5552,8.9635,0;2.1219,3.0816,0;1.2563,3.5825,0;1.2576,4.8146,0;2.1241,5.3137,0;-1.9744,3.9176,0;-2.7161,3.2469,0;.7555,2.717,0;1.621,2.2161,0;-2.0453,2.5052,0;-1.3036,3.1759,0;.6267,7.9133,0;-.2398,7.4142,0;.7585,5.6811,0;1.625,6.1802,0;1.1259,7.0468,0;.2593,6.5476,0;-4.329,4.4848,0;-3.3114,.5353,0;
Duplicates	ChEBI193578
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193578.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193578.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193578.sdf