CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180112_s0 (96042)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey SKXYWXJIOLLVCT-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 6

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 -152.84733

PM7_Total_Energy_ev -2540.32515

PM7_Electronic_Energy_ev -16238.69941

PM7_Dipole_Debye 1.86977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.94

PM7_LUMO_Energy_ev 0.813

PM7_COSMO_Area_square_ang 300.81

PM7_COSMO_Volue_cubic_ang 315.89

PM7_Electron_Affinity_ev -0.813

PM7_Ionization_Energy_ev 10.94

PM7_Energy_Gap_ev 11.753

PM7_Global_Hardness_ev 5.8765

PM7_Global_Softness_ev 0.17016931847187952

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -1.469125

PM7_Electrophilicity_ev 2.18148832213052

OPENEYE_Name (8~{R})-8-methyldodecanoic acid

SMILES C(=O)(CCCCCCC(C)CCCC)O

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

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

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

AuxInfo 1/1/N:2,3,5,7,9,8,10,6,11,12,4,13,1,14,15/E:(14,15)/F:2,3,5,7,9,8,10,6,11,12,4,13,1,15,14/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s7;s10;s3s11s12;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:;5.5981,3.6962,0;4.4641,-.2679,0;-.5,-.866,0;5.0981,2.8301,0;.366,-1.366,0;4.5981,1.9641,0;1.2321,-1.866,0;2.0981,-2.366,0;2.5981,-1.5,0;4.0981,1.0981,0;3.0981,-.634,0;3.5981,.2321,0;1,0,0;-.5,.866,0;6.0311,3.4462,0;5.1651,3.9462,0;5.8481,4.1292,0;4.7141,.1651,0;4.2141,-.701,0;4.8971,-.5179,0;-.933,-.616,0;-.75,-1.299,0;4.6651,3.0801,0;5.5311,2.5801,0;.116,-1.799,0;.616,-.933,0;4.1651,2.2141,0;5.0311,1.7141,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.5311,-2.616,0;3.0311,-1.75,0;2.1651,-1.25,0;3.6651,1.3481,0;4.5311,.8481,0;3.5311,-.884,0;2.6651,-.384,0;3.1651,.4821,0;-.25,1.299,0;

Duplicates ChEBI180112_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180112_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180112_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180112_s0.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	SKXYWXJIOLLVCT-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	6
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	-152.84733
PM7_Total_Energy_ev	-2540.32515
PM7_Electronic_Energy_ev	-16238.69941
PM7_Dipole_Debye	1.86977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.94
PM7_LUMO_Energy_ev	0.813
PM7_COSMO_Area_square_ang	300.81
PM7_COSMO_Volue_cubic_ang	315.89
PM7_Electron_Affinity_ev	-0.813
PM7_Ionization_Energy_ev	10.94
PM7_Energy_Gap_ev	11.753
PM7_Global_Hardness_ev	5.8765
PM7_Global_Softness_ev	0.17016931847187952
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-1.469125
PM7_Electrophilicity_ev	2.18148832213052
OPENEYE_Name	(8~{R})-8-methyldodecanoic acid
SMILES	C(=O)(CCCCCCC(C)CCCC)O
Canonical_SMILES	CCCC[C@H](CCCCCCC(=O)O)C
InChI	1/C13H26O2/c1-3-4-9-12(2)10-7-5-6-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H26O2/c1-3-4-9-12(2)10-7-5-6-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/t12-/m1/s1
AuxInfo	1/1/N:2,3,5,7,9,8,10,6,11,12,4,13,1,14,15/E:(14,15)/F:2,3,5,7,9,8,10,6,11,12,4,13,1,15,14/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s7;s10;s3s11s12;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:;5.5981,3.6962,0;4.4641,-.2679,0;-.5,-.866,0;5.0981,2.8301,0;.366,-1.366,0;4.5981,1.9641,0;1.2321,-1.866,0;2.0981,-2.366,0;2.5981,-1.5,0;4.0981,1.0981,0;3.0981,-.634,0;3.5981,.2321,0;1,0,0;-.5,.866,0;6.0311,3.4462,0;5.1651,3.9462,0;5.8481,4.1292,0;4.7141,.1651,0;4.2141,-.701,0;4.8971,-.5179,0;-.933,-.616,0;-.75,-1.299,0;4.6651,3.0801,0;5.5311,2.5801,0;.116,-1.799,0;.616,-.933,0;4.1651,2.2141,0;5.0311,1.7141,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.5311,-2.616,0;3.0311,-1.75,0;2.1651,-1.25,0;3.6651,1.3481,0;4.5311,.8481,0;3.5311,-.884,0;2.6651,-.384,0;3.1651,.4821,0;-.25,1.299,0;
Duplicates	ChEBI180112_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180112_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180112_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180112_s0.sdf