CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179784_s0 (95730)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey IDXDUHBRWOLZLO-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 4.628

PSA 37.3

MR 71.1838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.18231

PM7_Total_Energy_ev -2690.31457

PM7_Electronic_Energy_ev -17419.46612

PM7_Dipole_Debye 1.90373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.011

PM7_LUMO_Energy_ev 0.816

PM7_COSMO_Area_square_ang 324.18

PM7_COSMO_Volue_cubic_ang 335.59

PM7_Electron_Affinity_ev -0.816

PM7_Ionization_Energy_ev 11.011

PM7_Energy_Gap_ev 11.827

PM7_Global_Hardness_ev 5.9135

PM7_Global_Softness_ev 0.1691045911896508

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.478375

PM7_Electrophilicity_ev 2.197049653335588

OPENEYE_Name (4~{R})-4-methyltridecanoic acid

SMILES C(=O)(CCC(C)CCCCCCCCC)O

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

InChI 1/C14H28O2/c1-3-4-5-6-7-8-9-10-13(2)11-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H28O2/c1-3-4-5-6-7-8-9-10-13(2)11-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/t13-/m1/s1

AuxInfo 1/1/N:2,3,5,7,8,9,10,11,12,13,6,4,14,1,15,16/E:(15,16)/F:2,3,5,7,8,9,10,11,12,13,6,4,14,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s8;s9;s10;s11;s12;s3s6s13;d1;s1;s2;s2;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;s16;/rC:;-6,-10.3923,0;-.634,-3.0981,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-.25,1.299,0;

Duplicates ChEBI179784_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179784_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179784_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179784_s0.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	IDXDUHBRWOLZLO-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	4.628
PSA	37.3
MR	71.1838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.18231
PM7_Total_Energy_ev	-2690.31457
PM7_Electronic_Energy_ev	-17419.46612
PM7_Dipole_Debye	1.90373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.011
PM7_LUMO_Energy_ev	0.816
PM7_COSMO_Area_square_ang	324.18
PM7_COSMO_Volue_cubic_ang	335.59
PM7_Electron_Affinity_ev	-0.816
PM7_Ionization_Energy_ev	11.011
PM7_Energy_Gap_ev	11.827
PM7_Global_Hardness_ev	5.9135
PM7_Global_Softness_ev	0.1691045911896508
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.478375
PM7_Electrophilicity_ev	2.197049653335588
OPENEYE_Name	(4~{R})-4-methyltridecanoic acid
SMILES	C(=O)(CCC(C)CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCC[C@H](CCC(=O)O)C
InChI	1/C14H28O2/c1-3-4-5-6-7-8-9-10-13(2)11-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H28O2/c1-3-4-5-6-7-8-9-10-13(2)11-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/t13-/m1/s1
AuxInfo	1/1/N:2,3,5,7,8,9,10,11,12,13,6,4,14,1,15,16/E:(15,16)/F:2,3,5,7,8,9,10,11,12,13,6,4,14,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s8;s9;s10;s11;s12;s3s6s13;d1;s1;s2;s2;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;s16;/rC:;-6,-10.3923,0;-.634,-3.0981,0;-.5,-.866,0;-5.5,-9.5263,0;-1,-1.7321,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-.25,1.299,0;
Duplicates	ChEBI179784_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179784_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179784_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179784_s0.sdf