CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187779_s0 (102183)

Formula C₁₅H₂₈O₄

MW 272.38

InChIKey TVZISBAEBOPHEZ-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.0828

PSA 74.6

MR 77.7626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.85043

PM7_Total_Energy_ev -3404.06473

PM7_Electronic_Energy_ev -22276.82546

PM7_Dipole_Debye 2.90212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.988

PM7_LUMO_Energy_ev 0.801

PM7_COSMO_Area_square_ang 349.75

PM7_COSMO_Volue_cubic_ang 375.07

PM7_Electron_Affinity_ev -0.801

PM7_Ionization_Energy_ev 10.988

PM7_Energy_Gap_ev 11.789

PM7_Global_Hardness_ev 5.8945

PM7_Global_Softness_ev 0.16964967342437867

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.473625

PM7_Electrophilicity_ev 2.2006737000593772

OPENEYE_Name (5~{R})-5-methyltetradecanedioic acid

SMILES C(=O)(CCCCCCCCC(C)CCCC(=O)O)O

Canonical_SMILES C[C@@H](CCCC(=O)O)CCCCCCCCC(=O)O

InChI 1/C15H28O4/c1-13(10-8-12-15(18)19)9-6-4-2-3-5-7-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C15H28O4/c1-13(10-8-12-15(18)19)9-6-4-2-3-5-7-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)/t13-/m1/s1

AuxInfo 1/1/N:3,10,9,11,8,12,6,7,14,13,4,5,15,1,2,16,18,17,19/E:(16,17)(18,19)/F:3,10,9,11,8,12,6,7,14,13,4,5,15,1,2,18,16,19,17/rA:47cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s7;s12;s3s13s14;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s19;/rC:;7.1603,-7.5981,0;3.1962,-6.4641,0;-.5,-.866,0;6.2942,-7.0981,0;-1,-1.7321,0;5.4282,-6.5981,0;-1.5,-2.5981,0;-.634,-3.0981,0;.2321,-3.5981,0;1.0981,-4.0981,0;1.9641,-4.5981,0;4.5622,-6.0981,0;2.8301,-5.0981,0;3.6962,-5.5981,0;1,0,0;8.0263,-7.0981,0;-.5,.866,0;7.1603,-8.5981,0;2.7631,-6.2141,0;3.6292,-6.7141,0;2.9462,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;6.5442,-6.6651,0;6.0442,-7.5311,0;-1.433,-1.4821,0;-.567,-1.9821,0;5.6782,-6.1651,0;5.1782,-7.0311,0;-1.75,-3.0311,0;-1.933,-2.3481,0;-.384,-2.6651,0;-.884,-3.5311,0;.4821,-3.1651,0;-.0179,-4.0311,0;1.3481,-3.6651,0;.8481,-4.5311,0;1.7141,-5.0311,0;2.2141,-4.1651,0;4.8122,-5.6651,0;4.3122,-6.5311,0;2.5801,-5.5311,0;3.0801,-4.6651,0;3.9462,-5.1651,0;-.25,1.299,0;7.5933,-8.8481,0;

Duplicates ChEBI187779_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187779_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187779_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187779_s0.sdf

Formula	C₁₅H₂₈O₄
MW	272.38
InChIKey	TVZISBAEBOPHEZ-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.0828
PSA	74.6
MR	77.7626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.85043
PM7_Total_Energy_ev	-3404.06473
PM7_Electronic_Energy_ev	-22276.82546
PM7_Dipole_Debye	2.90212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.988
PM7_LUMO_Energy_ev	0.801
PM7_COSMO_Area_square_ang	349.75
PM7_COSMO_Volue_cubic_ang	375.07
PM7_Electron_Affinity_ev	-0.801
PM7_Ionization_Energy_ev	10.988
PM7_Energy_Gap_ev	11.789
PM7_Global_Hardness_ev	5.8945
PM7_Global_Softness_ev	0.16964967342437867
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.473625
PM7_Electrophilicity_ev	2.2006737000593772
OPENEYE_Name	(5~{R})-5-methyltetradecanedioic acid
SMILES	C(=O)(CCCCCCCCC(C)CCCC(=O)O)O
Canonical_SMILES	C[C@@H](CCCC(=O)O)CCCCCCCCC(=O)O
InChI	1/C15H28O4/c1-13(10-8-12-15(18)19)9-6-4-2-3-5-7-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C15H28O4/c1-13(10-8-12-15(18)19)9-6-4-2-3-5-7-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)/t13-/m1/s1
AuxInfo	1/1/N:3,10,9,11,8,12,6,7,14,13,4,5,15,1,2,16,18,17,19/E:(16,17)(18,19)/F:3,10,9,11,8,12,6,7,14,13,4,5,15,1,2,18,16,19,17/rA:47cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s7;s12;s3s13s14;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s19;/rC:;7.1603,-7.5981,0;3.1962,-6.4641,0;-.5,-.866,0;6.2942,-7.0981,0;-1,-1.7321,0;5.4282,-6.5981,0;-1.5,-2.5981,0;-.634,-3.0981,0;.2321,-3.5981,0;1.0981,-4.0981,0;1.9641,-4.5981,0;4.5622,-6.0981,0;2.8301,-5.0981,0;3.6962,-5.5981,0;1,0,0;8.0263,-7.0981,0;-.5,.866,0;7.1603,-8.5981,0;2.7631,-6.2141,0;3.6292,-6.7141,0;2.9462,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;6.5442,-6.6651,0;6.0442,-7.5311,0;-1.433,-1.4821,0;-.567,-1.9821,0;5.6782,-6.1651,0;5.1782,-7.0311,0;-1.75,-3.0311,0;-1.933,-2.3481,0;-.384,-2.6651,0;-.884,-3.5311,0;.4821,-3.1651,0;-.0179,-4.0311,0;1.3481,-3.6651,0;.8481,-4.5311,0;1.7141,-5.0311,0;2.2141,-4.1651,0;4.8122,-5.6651,0;4.3122,-6.5311,0;2.5801,-5.5311,0;3.0801,-4.6651,0;3.9462,-5.1651,0;-.25,1.299,0;7.5933,-8.8481,0;
Duplicates	ChEBI187779_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187779_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187779_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187779_s0.sdf