CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180107_s0 (96037)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey STDXFMGAJMQOFF-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 8

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 4.46

logP 4.2379

PSA 37.3

MR 66.3768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.0745

PM7_Total_Energy_ev -2540.3346

PM7_Electronic_Energy_ev -16264.82696

PM7_Dipole_Debye 1.73736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.974

PM7_LUMO_Energy_ev 0.874

PM7_COSMO_Area_square_ang 299.89

PM7_COSMO_Volue_cubic_ang 314.6

PM7_Electron_Affinity_ev -0.874

PM7_Ionization_Energy_ev 10.974

PM7_Energy_Gap_ev 11.848

PM7_Global_Hardness_ev 5.924

PM7_Global_Softness_ev 0.1688048615800135

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -1.481

PM7_Electrophilicity_ev 2.1524729912221474

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

SMILES C(=O)(CCC(C)CCCCCCCC)O

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

InChI 1/C13H26O2/c1-3-4-5-6-7-8-9-12(2)10-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H26O2/c1-3-4-5-6-7-8-9-12(2)10-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/t12-/m1/s1

AuxInfo 1/1/N:2,3,5,7,8,9,10,11,12,6,4,13,1,14,15/E:(14,15)/F:2,3,5,7,8,9,10,11,12,6,4,13,1,15,14/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s8;s9;s10;s11;s3s6s12;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;s15;/rC:;-5.5,-9.5263,0;-.634,-3.0981,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-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;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-9.9593,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.433,-1.4821,0;-.567,-1.9821,0;-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 ChEBI180107_s0;ChEBI180117

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180107_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180107_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180107_s0.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	STDXFMGAJMQOFF-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	8
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	4.46
logP	4.2379
PSA	37.3
MR	66.3768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.0745
PM7_Total_Energy_ev	-2540.3346
PM7_Electronic_Energy_ev	-16264.82696
PM7_Dipole_Debye	1.73736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.974
PM7_LUMO_Energy_ev	0.874
PM7_COSMO_Area_square_ang	299.89
PM7_COSMO_Volue_cubic_ang	314.6
PM7_Electron_Affinity_ev	-0.874
PM7_Ionization_Energy_ev	10.974
PM7_Energy_Gap_ev	11.848
PM7_Global_Hardness_ev	5.924
PM7_Global_Softness_ev	0.1688048615800135
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-1.481
PM7_Electrophilicity_ev	2.1524729912221474
OPENEYE_Name	(4~{R})-4-methyldodecanoic acid
SMILES	C(=O)(CCC(C)CCCCCCCC)O
Canonical_SMILES	CCCCCCCC[C@H](CCC(=O)O)C
InChI	1/C13H26O2/c1-3-4-5-6-7-8-9-12(2)10-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H26O2/c1-3-4-5-6-7-8-9-12(2)10-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/t12-/m1/s1
AuxInfo	1/1/N:2,3,5,7,8,9,10,11,12,6,4,13,1,14,15/E:(14,15)/F:2,3,5,7,8,9,10,11,12,6,4,13,1,15,14/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s8;s9;s10;s11;s3s6s12;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;s15;/rC:;-5.5,-9.5263,0;-.634,-3.0981,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-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;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-9.9593,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.433,-1.4821,0;-.567,-1.9821,0;-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	ChEBI180107_s0;ChEBI180117
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180107_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180107_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180107_s0.sdf