CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181258_s0 (96877)

Formula C₁₅H₂₄O₅

MW 284.35

InChIKey PVHUKALHRBPQNM-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.1614

PSA 83.83

MR 77.4896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.89405

PM7_Total_Energy_ev -3643.53551

PM7_Electronic_Energy_ev -24639.66141

PM7_Dipole_Debye 4.88696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 345.56

PM7_COSMO_Volue_cubic_ang 370.34

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 9.184

PM7_Global_Hardness_ev 4.592

PM7_Global_Softness_ev 0.21777003484320556

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.148

PM7_Electrophilicity_ev 2.456718205574913

OPENEYE_Name (2~{R},3~{S},4~{E},6~{E})-2-(hydroxymethyl)-3-(3-methoxy-3-oxo-propyl)deca-4,6-dienoic acid

SMILES C(=CCCC)C=CC(CCC(=O)OC)C(C(=O)O)CO

Canonical_SMILES CCC/C=C/C=C/[C@@H]([C@@H](C(=O)O)CO)CCC(=O)OC

InChI 1/C15H24O5/c1-3-4-5-6-7-8-12(9-10-14(17)20-2)13(11-16)15(18)19/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H24O5/c1-3-4-5-6-7-8-12(9-10-14(17)20-2)13(11-16)15(18)19/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,19)/b6-5+,8-7+/t12-,13+/m1/s1

AuxInfo 1/1/N:7,8,11,9,3,1,2,4,12,10,13,14,15,5,6,19,16,17,18,20/E:(18,19)/F:7,8,11,9,3,1,2,4,12,10,13,14,15,5,6,19,16,18,17,20/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;s3;s5;s7s9;s10;;s4s12;s6s13s14;d5;d6;s6;s13;s5s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5981,-3.2321,0;-3.366,-2.0981,0;1,3.4641,0;2.3301,-3.232,0;0,1.7321,0;-.2679,-2.7321,0;.5,2.5981,0;-1.134,-2.2321,0;-3.7321,-.7321,0;-2,-1.7321,0;-2.866,-1.2321,0;.5981,-4.2321,0;-4.366,-2.0981,0;-2.866,-2.9641,0;-4.5981,-.2321,0;1.4641,-2.7321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;2.5801,-2.799,0;2.0801,-3.6651,0;2.7631,-3.482,0;.433,1.4821,0;-.433,1.9821,0;-.5179,-3.1651,0;-.0179,-2.299,0;.933,2.3481,0;.067,2.8481,0;-1.384,-2.6651,0;-.884,-1.799,0;-3.9821,-1.1651,0;-3.4821,-.299,0;-2.25,-2.1651,0;-2.616,-.799,0;-3.116,-3.3971,0;-5.0311,-.4821,0;

Duplicates ChEBI181258_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181258_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181258_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181258_s0.sdf

Formula	C₁₅H₂₄O₅
MW	284.35
InChIKey	PVHUKALHRBPQNM-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.1614
PSA	83.83
MR	77.4896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.89405
PM7_Total_Energy_ev	-3643.53551
PM7_Electronic_Energy_ev	-24639.66141
PM7_Dipole_Debye	4.88696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	345.56
PM7_COSMO_Volue_cubic_ang	370.34
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	9.184
PM7_Global_Hardness_ev	4.592
PM7_Global_Softness_ev	0.21777003484320556
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.148
PM7_Electrophilicity_ev	2.456718205574913
OPENEYE_Name	(2~{R},3~{S},4~{E},6~{E})-2-(hydroxymethyl)-3-(3-methoxy-3-oxo-propyl)deca-4,6-dienoic acid
SMILES	C(=CCCC)C=CC(CCC(=O)OC)C(C(=O)O)CO
Canonical_SMILES	CCC/C=C/C=C/[C@@H]([C@@H](C(=O)O)CO)CCC(=O)OC
InChI	1/C15H24O5/c1-3-4-5-6-7-8-12(9-10-14(17)20-2)13(11-16)15(18)19/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H24O5/c1-3-4-5-6-7-8-12(9-10-14(17)20-2)13(11-16)15(18)19/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,18,19)/b6-5+,8-7+/t12-,13+/m1/s1
AuxInfo	1/1/N:7,8,11,9,3,1,2,4,12,10,13,14,15,5,6,19,16,17,18,20/E:(18,19)/F:7,8,11,9,3,1,2,4,12,10,13,14,15,5,6,19,16,18,17,20/rA:44cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;s3;s5;s7s9;s10;;s4s12;s6s13s14;d5;d6;s6;s13;s5s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5981,-3.2321,0;-3.366,-2.0981,0;1,3.4641,0;2.3301,-3.232,0;0,1.7321,0;-.2679,-2.7321,0;.5,2.5981,0;-1.134,-2.2321,0;-3.7321,-.7321,0;-2,-1.7321,0;-2.866,-1.2321,0;.5981,-4.2321,0;-4.366,-2.0981,0;-2.866,-2.9641,0;-4.5981,-.2321,0;1.4641,-2.7321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;2.5801,-2.799,0;2.0801,-3.6651,0;2.7631,-3.482,0;.433,1.4821,0;-.433,1.9821,0;-.5179,-3.1651,0;-.0179,-2.299,0;.933,2.3481,0;.067,2.8481,0;-1.384,-2.6651,0;-.884,-1.799,0;-3.9821,-1.1651,0;-3.4821,-.299,0;-2.25,-2.1651,0;-2.616,-.799,0;-3.116,-3.3971,0;-5.0311,-.4821,0;
Duplicates	ChEBI181258_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181258_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181258_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181258_s0.sdf