CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191655_s0 (105429)

Formula C₁₅H₃₀O₂

MW 242.4

InChIKey QSRPPMDQXUXZAD-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

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 1

XLogP3 0

XLogP 5.14

logP 4.7299

PSA 37.3

MR 75.9908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.84692

PM7_Total_Energy_ev -2840.22013

PM7_Electronic_Energy_ev -20041.83661

PM7_Dipole_Debye 1.84889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.902

PM7_LUMO_Energy_ev 0.871

PM7_COSMO_Area_square_ang 333.89

PM7_COSMO_Volue_cubic_ang 359.7

PM7_Electron_Affinity_ev -0.871

PM7_Ionization_Energy_ev 10.902

PM7_Energy_Gap_ev 11.773

PM7_Global_Hardness_ev 5.8865

PM7_Global_Softness_ev 0.16988023443472353

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -1.471625

PM7_Electrophilicity_ev 2.1366890554658964

OPENEYE_Name (2~{R},6~{R},10~{R})-2,6,10-trimethyldodecanoic acid

SMILES C(=O)(C(C)CCCC(C)CCCC(C)CC)O

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

InChI 1/C15H30O2/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H30O2/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)/t12-,13-,14-/m1/s1

AuxInfo 1/1/N:2,4,5,3,6,8,7,11,12,10,9,14,15,13,1,16,17/E:(16,17)/F:2,4,5,3,6,8,7,11,12,10,9,14,15,13,1,17,16/rA:47cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;;s7;s7;s8;s8;s1s3s9;s4s6s11;s5s10s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:;-9.1603,4.134,0;.366,-1.366,0;-6.9282,4,0;-3.4641,2,0;-8.2942,3.634,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-3.0981,.634,0;-6.5622,2.634,0;-4.8301,1.634,0;-.5,-.866,0;-7.4282,3.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-8.9103,4.567,0;-9.4103,3.701,0;-9.5933,4.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-6.4952,3.75,0;-7.3612,4.25,0;-6.6782,4.433,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-8.5442,3.201,0;-8.0442,4.067,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,.201,0;-2.8481,1.067,0;-6.3122,3.067,0;-6.8122,2.201,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-7.6782,2.701,0;-4.2141,.701,0;-.25,1.299,0;

Duplicates ChEBI191655_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191655_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191655_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191655_s0.sdf

Formula	C₁₅H₃₀O₂
MW	242.4
InChIKey	QSRPPMDQXUXZAD-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
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	1
XLogP3	0
XLogP	5.14
logP	4.7299
PSA	37.3
MR	75.9908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.84692
PM7_Total_Energy_ev	-2840.22013
PM7_Electronic_Energy_ev	-20041.83661
PM7_Dipole_Debye	1.84889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.902
PM7_LUMO_Energy_ev	0.871
PM7_COSMO_Area_square_ang	333.89
PM7_COSMO_Volue_cubic_ang	359.7
PM7_Electron_Affinity_ev	-0.871
PM7_Ionization_Energy_ev	10.902
PM7_Energy_Gap_ev	11.773
PM7_Global_Hardness_ev	5.8865
PM7_Global_Softness_ev	0.16988023443472353
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-1.471625
PM7_Electrophilicity_ev	2.1366890554658964
OPENEYE_Name	(2~{R},6~{R},10~{R})-2,6,10-trimethyldodecanoic acid
SMILES	C(=O)(C(C)CCCC(C)CCCC(C)CC)O
Canonical_SMILES	CC[C@H](CCC[C@H](CCC[C@H](C(=O)O)C)C)C
InChI	1/C15H30O2/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H30O2/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)/t12-,13-,14-/m1/s1
AuxInfo	1/1/N:2,4,5,3,6,8,7,11,12,10,9,14,15,13,1,16,17/E:(16,17)/F:2,4,5,3,6,8,7,11,12,10,9,14,15,13,1,17,16/rA:47cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;;s7;s7;s8;s8;s1s3s9;s4s6s11;s5s10s12;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;/rC:;-9.1603,4.134,0;.366,-1.366,0;-6.9282,4,0;-3.4641,2,0;-8.2942,3.634,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-3.0981,.634,0;-6.5622,2.634,0;-4.8301,1.634,0;-.5,-.866,0;-7.4282,3.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-8.9103,4.567,0;-9.4103,3.701,0;-9.5933,4.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-6.4952,3.75,0;-7.3612,4.25,0;-6.6782,4.433,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-8.5442,3.201,0;-8.0442,4.067,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-3.3481,.201,0;-2.8481,1.067,0;-6.3122,3.067,0;-6.8122,2.201,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-7.6782,2.701,0;-4.2141,.701,0;-.25,1.299,0;
Duplicates	ChEBI191655_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191655_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191655_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191655_s0.sdf