CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179785 (95731)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey BJCDOTOCKDZJAQ-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 11

Unbranched_Chain 7

Chiral_Centers 2

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 4.71

logP 4.4839

PSA 37.3

MR 71.1838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.98164

PM7_Total_Energy_ev -2690.23637

PM7_Electronic_Energy_ev -18052.6138

PM7_Dipole_Debye 1.66047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.804

PM7_LUMO_Energy_ev 0.897

PM7_COSMO_Area_square_ang 314.13

PM7_COSMO_Volue_cubic_ang 335.18

PM7_Electron_Affinity_ev -0.897

PM7_Ionization_Energy_ev 10.804

PM7_Energy_Gap_ev 11.701

PM7_Global_Hardness_ev 5.8505

PM7_Global_Softness_ev 0.1709255619177848

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.462625

PM7_Electrophilicity_ev 2.0970141227245533

OPENEYE_Name (3~{R},5~{S})-3,5-dimethyldodecanoic acid

SMILES C(=O)(CC(C)CC(C)CCCCCCC)O

Canonical_SMILES CCCCCCC[C@@H](C[C@H](CC(=O)O)C)C

InChI 1/C14H28O2/c1-4-5-6-7-8-9-12(2)10-13(3)11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-13(3)11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/t12-,13+/m0/s1

AuxInfo 1/1/N:2,4,3,6,7,8,9,10,11,12,5,14,13,1,15,16/E:(15,16)/F:2,4,3,6,7,8,9,10,11,12,5,14,13,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;;s3s5s12;s4s11s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-5.5,-9.5263,0;-.134,-2.2321,0;-2.866,-2.9641,0;-.5,-.866,0;-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;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-9.9593,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-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;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-.25,1.299,0;

Duplicates ChEBI179785;ChEBI179795_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179785.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	BJCDOTOCKDZJAQ-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	11
Unbranched_Chain	7
Chiral_Centers	2
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	4.71
logP	4.4839
PSA	37.3
MR	71.1838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.98164
PM7_Total_Energy_ev	-2690.23637
PM7_Electronic_Energy_ev	-18052.6138
PM7_Dipole_Debye	1.66047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.804
PM7_LUMO_Energy_ev	0.897
PM7_COSMO_Area_square_ang	314.13
PM7_COSMO_Volue_cubic_ang	335.18
PM7_Electron_Affinity_ev	-0.897
PM7_Ionization_Energy_ev	10.804
PM7_Energy_Gap_ev	11.701
PM7_Global_Hardness_ev	5.8505
PM7_Global_Softness_ev	0.1709255619177848
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.462625
PM7_Electrophilicity_ev	2.0970141227245533
OPENEYE_Name	(3~{R},5~{S})-3,5-dimethyldodecanoic acid
SMILES	C(=O)(CC(C)CC(C)CCCCCCC)O
Canonical_SMILES	CCCCCCC[C@@H](C[C@H](CC(=O)O)C)C
InChI	1/C14H28O2/c1-4-5-6-7-8-9-12(2)10-13(3)11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H28O2/c1-4-5-6-7-8-9-12(2)10-13(3)11-14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)/t12-,13+/m0/s1
AuxInfo	1/1/N:2,4,3,6,7,8,9,10,11,12,5,14,13,1,15,16/E:(15,16)/F:2,4,3,6,7,8,9,10,11,12,5,14,13,1,16,15/rA:44cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;;s3s5s12;s4s11s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-5.5,-9.5263,0;-.134,-2.2321,0;-2.866,-2.9641,0;-.5,-.866,0;-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;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.75,-9.9593,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-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;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-.25,1.299,0;
Duplicates	ChEBI179785;ChEBI179795_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179785.sdf