CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187947 (102313)

Formula C₁₈H₃₀O₃

MW 294.43

InChIKey WKABMUFTMQMEAJ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.7533

PSA 54.37

MR 88.0238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.43081

PM7_Total_Energy_ev -3503.11736

PM7_Electronic_Energy_ev -24856.70993

PM7_Dipole_Debye 5.3764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 379.69

PM7_COSMO_Volue_cubic_ang 406.12

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 9.686

PM7_Global_Hardness_ev 4.843

PM7_Global_Softness_ev 0.20648358455502788

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.21075

PM7_Electrophilicity_ev 2.6433615527565557

OPENEYE_Name 8-[(1~{R},5~{R})-2-oxo-5-pentyl-cyclopent-3-en-1-yl]octanoic acid

SMILES C1=CC(C(C1=O)CCCCCCCC(=O)O)CCCCC

Canonical_SMILES CCCCC[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O)O

InChI 1/C18H30O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H30O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21)/t15-,16-/m1/s1

AuxInfo 1/1/N:7,11,15,18,17,16,13,14,12,9,10,8,2,1,5,6,3,4,19,20,21/E:(20,21)/F:7,11,15,18,17,16,13,14,12,9,10,8,2,1,5,6,3,4,19,21,20/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3s5;;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16s17;d3;d4;s4;s1;s2;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;1.0014,0,0;-.3065,.9519,0;-5.3682,8.0325,0;1.3131,.9519,0;.5007,1.5426,0;6.5621,-1.3955,0;-4.6975,7.2908,0;2.9106,.2375,0;-.6731,2.8406,0;5.6493,-.9872,0;-4.0268,6.5491,0;3.8235,-.1708,0;-1.3438,3.5823,0;4.7364,-.579,0;-3.356,5.8074,0;-2.0146,4.324,0;-2.6853,5.0657,0;-1.2577,1.2606,0;-5.0613,8.9842,0;-6.3459,7.8224,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5635,1.3847,0;.8349,1.9145,0;6.7662,-.9391,0;6.358,-1.8519,0;7.0186,-1.5996,0;-4.3266,7.6261,0;-5.0683,6.9554,0;3.1148,.6939,0;2.7065,-.219,0;-1.0439,2.5052,0;-.3022,3.1759,0;5.4451,-1.4437,0;5.8534,-.5308,0;-3.6559,6.8844,0;-4.3976,6.2137,0;4.0276,.2857,0;3.6194,-.6272,0;-1.7147,3.2469,0;-.973,3.9176,0;4.5323,-1.0354,0;4.9405,-.1226,0;-2.9852,6.1427,0;-3.7269,5.472,0;-2.3854,3.9886,0;-1.6437,4.6593,0;-2.3144,5.401,0;-3.0561,4.7303,0;-6.6813,8.1933,0;

Duplicates ChEBI187947

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187947.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187947.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187947.sdf

Formula	C₁₈H₃₀O₃
MW	294.43
InChIKey	WKABMUFTMQMEAJ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.7533
PSA	54.37
MR	88.0238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.43081
PM7_Total_Energy_ev	-3503.11736
PM7_Electronic_Energy_ev	-24856.70993
PM7_Dipole_Debye	5.3764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	379.69
PM7_COSMO_Volue_cubic_ang	406.12
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	9.686
PM7_Global_Hardness_ev	4.843
PM7_Global_Softness_ev	0.20648358455502788
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.21075
PM7_Electrophilicity_ev	2.6433615527565557
OPENEYE_Name	8-[(1~{R},5~{R})-2-oxo-5-pentyl-cyclopent-3-en-1-yl]octanoic acid
SMILES	C1=CC(C(C1=O)CCCCCCCC(=O)O)CCCCC
Canonical_SMILES	CCCCC[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O)O
InChI	1/C18H30O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H30O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h13-16H,2-12H2,1H3,(H,20,21)/t15-,16-/m1/s1
AuxInfo	1/1/N:7,11,15,18,17,16,13,14,12,9,10,8,2,1,5,6,3,4,19,20,21/E:(20,21)/F:7,11,15,18,17,16,13,14,12,9,10,8,2,1,5,6,3,4,19,21,20/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3s5;;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16s17;d3;d4;s4;s1;s2;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;1.0014,0,0;-.3065,.9519,0;-5.3682,8.0325,0;1.3131,.9519,0;.5007,1.5426,0;6.5621,-1.3955,0;-4.6975,7.2908,0;2.9106,.2375,0;-.6731,2.8406,0;5.6493,-.9872,0;-4.0268,6.5491,0;3.8235,-.1708,0;-1.3438,3.5823,0;4.7364,-.579,0;-3.356,5.8074,0;-2.0146,4.324,0;-2.6853,5.0657,0;-1.2577,1.2606,0;-5.0613,8.9842,0;-6.3459,7.8224,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5635,1.3847,0;.8349,1.9145,0;6.7662,-.9391,0;6.358,-1.8519,0;7.0186,-1.5996,0;-4.3266,7.6261,0;-5.0683,6.9554,0;3.1148,.6939,0;2.7065,-.219,0;-1.0439,2.5052,0;-.3022,3.1759,0;5.4451,-1.4437,0;5.8534,-.5308,0;-3.6559,6.8844,0;-4.3976,6.2137,0;4.0276,.2857,0;3.6194,-.6272,0;-1.7147,3.2469,0;-.973,3.9176,0;4.5323,-1.0354,0;4.9405,-.1226,0;-2.9852,6.1427,0;-3.7269,5.472,0;-2.3854,3.9886,0;-1.6437,4.6593,0;-2.3144,5.401,0;-3.0561,4.7303,0;-6.6813,8.1933,0;
Duplicates	ChEBI187947
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187947.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187947.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187947.sdf