CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180105_s0 (96035)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey IWXDJEKSYPEGNS-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 10

Unbranched_Chain 5

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 4.39

logP 4.0938

PSA 37.3

MR 66.3768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.43756

PM7_Total_Energy_ev -2540.34383

PM7_Electronic_Energy_ev -16605.77797

PM7_Dipole_Debye 1.84218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev 0.871

PM7_COSMO_Area_square_ang 299.19

PM7_COSMO_Volue_cubic_ang 314.32

PM7_Electron_Affinity_ev -0.871

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 11.774

PM7_Global_Hardness_ev 5.887

PM7_Global_Softness_ev 0.16986580601324952

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.47175

PM7_Electrophilicity_ev 2.1369335824698488

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

SMILES C(=O)(C(C)CCCC(C)CCCCC)O

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

InChI 1/C13H26O2/c1-4-5-6-8-11(2)9-7-10-12(3)13(14)15/h11-12H,4-10H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H26O2/c1-4-5-6-8-11(2)9-7-10-12(3)13(14)15/h11-12H,4-10H2,1-3H3,(H,14,15)/t11-,12-/m1/s1

AuxInfo 1/1/N:2,4,3,5,6,7,8,10,11,9,13,12,1,14,15/E:(14,15)/F:2,4,3,5,6,7,8,10,11,9,13,12,1,15,14/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;;s8;s7;s8;s1s3s9;s4s10s11;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;s13;s15;/rC:;-8.2942,3.634,0;.366,-1.366,0;-3.4641,2,0;-7.4282,3.134,0;-6.5622,2.634,0;-5.6962,2.134,0;-2.2321,.134,0;-1.366,-.366,0;-4.8301,1.634,0;-3.0981,.634,0;-.5,-.866,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-8.0442,4.067,0;-8.5442,3.201,0;-8.7272,3.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.0311,1.75,0;-3.8971,2.25,0;-3.2141,2.433,0;-7.6782,2.701,0;-7.1782,3.567,0;-6.8122,2.201,0;-6.3122,3.067,0;-5.9462,1.701,0;-5.4462,2.567,0;-2.4821,-.299,0;-1.9821,.567,0;-1.616,-.799,0;-1.116,.067,0;-5.0801,1.201,0;-4.5801,2.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;-4.2141,.701,0;-.25,1.299,0;

Duplicates ChEBI180105_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180105_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180105_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180105_s0.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	IWXDJEKSYPEGNS-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	10
Unbranched_Chain	5
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	4.39
logP	4.0938
PSA	37.3
MR	66.3768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.43756
PM7_Total_Energy_ev	-2540.34383
PM7_Electronic_Energy_ev	-16605.77797
PM7_Dipole_Debye	1.84218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	0.871
PM7_COSMO_Area_square_ang	299.19
PM7_COSMO_Volue_cubic_ang	314.32
PM7_Electron_Affinity_ev	-0.871
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	11.774
PM7_Global_Hardness_ev	5.887
PM7_Global_Softness_ev	0.16986580601324952
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.47175
PM7_Electrophilicity_ev	2.1369335824698488
OPENEYE_Name	(2~{R},6~{R})-2,6-dimethylundecanoic acid
SMILES	C(=O)(C(C)CCCC(C)CCCCC)O
Canonical_SMILES	CCCCC[C@H](CCC[C@H](C(=O)O)C)C
InChI	1/C13H26O2/c1-4-5-6-8-11(2)9-7-10-12(3)13(14)15/h11-12H,4-10H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H26O2/c1-4-5-6-8-11(2)9-7-10-12(3)13(14)15/h11-12H,4-10H2,1-3H3,(H,14,15)/t11-,12-/m1/s1
AuxInfo	1/1/N:2,4,3,5,6,7,8,10,11,9,13,12,1,14,15/E:(14,15)/F:2,4,3,5,6,7,8,10,11,9,13,12,1,15,14/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;;s8;s7;s8;s1s3s9;s4s10s11;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;s13;s15;/rC:;-8.2942,3.634,0;.366,-1.366,0;-3.4641,2,0;-7.4282,3.134,0;-6.5622,2.634,0;-5.6962,2.134,0;-2.2321,.134,0;-1.366,-.366,0;-4.8301,1.634,0;-3.0981,.634,0;-.5,-.866,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-8.0442,4.067,0;-8.5442,3.201,0;-8.7272,3.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.0311,1.75,0;-3.8971,2.25,0;-3.2141,2.433,0;-7.6782,2.701,0;-7.1782,3.567,0;-6.8122,2.201,0;-6.3122,3.067,0;-5.9462,1.701,0;-5.4462,2.567,0;-2.4821,-.299,0;-1.9821,.567,0;-1.616,-.799,0;-1.116,.067,0;-5.0801,1.201,0;-4.5801,2.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;-4.2141,.701,0;-.25,1.299,0;
Duplicates	ChEBI180105_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180105_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180105_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180105_s0.sdf