CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180119 (96047)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey VYDBDDDTZMNNMM-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 8

Chiral_Centers 0

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 4.53

logP 4.2379

PSA 37.3

MR 66.1168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.97026

PM7_Total_Energy_ev -2540.43438

PM7_Electronic_Energy_ev -15962.14604

PM7_Dipole_Debye 1.90303

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.938

PM7_LUMO_Energy_ev 0.808

PM7_COSMO_Area_square_ang 299.96

PM7_COSMO_Volue_cubic_ang 316.16

PM7_Electron_Affinity_ev -0.808

PM7_Ionization_Energy_ev 10.938

PM7_Energy_Gap_ev 11.746

PM7_Global_Hardness_ev 5.873

PM7_Global_Softness_ev 0.17027073046143368

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.46825

PM7_Electrophilicity_ev 2.1840818150859866

OPENEYE_Name 10,10-dimethylundecanoic acid

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

Canonical_SMILES OC(=O)CCCCCCCCC(C)(C)C

InChI 1/C13H26O2/c1-13(2,3)11-9-7-5-4-6-8-10-12(14)15/h4-11H2,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H26O2/c1-13(2,3)11-9-7-5-4-6-8-10-12(14)15/h4-11H2,1-3H3,(H,14,15)

AuxInfo 1/1/N:2,3,4,8,9,7,10,6,11,5,12,1,13,14,15/E:(1,2,3)(14,15)/F:2,3,4,8,9,7,10,6,11,5,12,1,13,15,14/E:(1,2,3)/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s2s3s4s12;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;s15;/rC:;-2.4641,3.7321,0;-2.0981,2.366,0;-3.8301,3.366,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-3.9641,1.134,0;-3.4641,2,0;-2.9641,2.866,0;1,0,0;-.5,.866,0;-2.8971,3.9821,0;-2.0311,3.4821,0;-2.2141,4.1651,0;-1.8481,2.799,0;-2.3481,1.933,0;-1.6651,2.116,0;-4.0801,2.933,0;-3.5801,3.799,0;-4.2631,3.616,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.7141,-.1651,0;-4.8971,.5179,0;-3.5311,.884,0;-4.3971,1.384,0;-3.0311,1.75,0;-3.8971,2.25,0;-.25,1.299,0;

Duplicates ChEBI180119

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180119.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	VYDBDDDTZMNNMM-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	8
Chiral_Centers	0
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	4.53
logP	4.2379
PSA	37.3
MR	66.1168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.97026
PM7_Total_Energy_ev	-2540.43438
PM7_Electronic_Energy_ev	-15962.14604
PM7_Dipole_Debye	1.90303
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.938
PM7_LUMO_Energy_ev	0.808
PM7_COSMO_Area_square_ang	299.96
PM7_COSMO_Volue_cubic_ang	316.16
PM7_Electron_Affinity_ev	-0.808
PM7_Ionization_Energy_ev	10.938
PM7_Energy_Gap_ev	11.746
PM7_Global_Hardness_ev	5.873
PM7_Global_Softness_ev	0.17027073046143368
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.46825
PM7_Electrophilicity_ev	2.1840818150859866
OPENEYE_Name	10,10-dimethylundecanoic acid
SMILES	C(=O)(CCCCCCCCC(C)(C)C)O
Canonical_SMILES	OC(=O)CCCCCCCCC(C)(C)C
InChI	1/C13H26O2/c1-13(2,3)11-9-7-5-4-6-8-10-12(14)15/h4-11H2,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H26O2/c1-13(2,3)11-9-7-5-4-6-8-10-12(14)15/h4-11H2,1-3H3,(H,14,15)
AuxInfo	1/1/N:2,3,4,8,9,7,10,6,11,5,12,1,13,14,15/E:(1,2,3)(14,15)/F:2,3,4,8,9,7,10,6,11,5,12,1,13,15,14/E:(1,2,3)/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;s11;s2s3s4s12;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;s15;/rC:;-2.4641,3.7321,0;-2.0981,2.366,0;-3.8301,3.366,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-3.9641,1.134,0;-3.4641,2,0;-2.9641,2.866,0;1,0,0;-.5,.866,0;-2.8971,3.9821,0;-2.0311,3.4821,0;-2.2141,4.1651,0;-1.8481,2.799,0;-2.3481,1.933,0;-1.6651,2.116,0;-4.0801,2.933,0;-3.5801,3.799,0;-4.2631,3.616,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.7141,-.1651,0;-4.8971,.5179,0;-3.5311,.884,0;-4.3971,1.384,0;-3.0311,1.75,0;-3.8971,2.25,0;-.25,1.299,0;
Duplicates	ChEBI180119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180119.sdf