CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179759_s0 (95702)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey AJMIXSSSARSTCI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

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 3.97

logP 3.8478

PSA 37.3

MR 61.5698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.1486

PM7_Total_Energy_ev -2390.39747

PM7_Electronic_Energy_ev -14426.59024

PM7_Dipole_Debye 1.84358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.985

PM7_LUMO_Energy_ev 0.805

PM7_COSMO_Area_square_ang 284.06

PM7_COSMO_Volue_cubic_ang 291.24

PM7_Electron_Affinity_ev -0.805

PM7_Ionization_Energy_ev 10.985

PM7_Energy_Gap_ev 11.79

PM7_Global_Hardness_ev 5.895

PM7_Global_Softness_ev 0.16963528413910092

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.47375

PM7_Electrophilicity_ev 2.1974639525021202

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

SMILES C(=O)(CCCCCCC(C)CCC)O

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

InChI 1/C12H24O2/c1-3-8-11(2)9-6-4-5-7-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H24O2/c1-3-8-11(2)9-6-4-5-7-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/t11-/m1/s1

AuxInfo 1/1/N:2,3,5,8,7,9,6,10,11,4,12,1,13,14/E:(13,14)/F:2,3,5,8,7,9,6,10,11,4,12,1,14,13/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s5;s9;s3s10s11;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;s14;/rC:;5.0981,2.8301,0;4.4641,-.2679,0;-.5,-.866,0;4.5981,1.9641,0;.366,-1.366,0;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;5.5311,2.5801,0;4.6651,3.0801,0;5.3481,3.2631,0;4.7141,.1651,0;4.2141,-.701,0;4.8971,-.5179,0;-.933,-.616,0;-.75,-1.299,0;4.1651,2.2141,0;5.0311,1.7141,0;.116,-1.799,0;.616,-.933,0;.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 ChEBI179759_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179759_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179759_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179759_s0.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	AJMIXSSSARSTCI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
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	3.97
logP	3.8478
PSA	37.3
MR	61.5698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.1486
PM7_Total_Energy_ev	-2390.39747
PM7_Electronic_Energy_ev	-14426.59024
PM7_Dipole_Debye	1.84358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.985
PM7_LUMO_Energy_ev	0.805
PM7_COSMO_Area_square_ang	284.06
PM7_COSMO_Volue_cubic_ang	291.24
PM7_Electron_Affinity_ev	-0.805
PM7_Ionization_Energy_ev	10.985
PM7_Energy_Gap_ev	11.79
PM7_Global_Hardness_ev	5.895
PM7_Global_Softness_ev	0.16963528413910092
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.47375
PM7_Electrophilicity_ev	2.1974639525021202
OPENEYE_Name	(8~{R})-8-methylundecanoic acid
SMILES	C(=O)(CCCCCCC(C)CCC)O
Canonical_SMILES	CCC[C@H](CCCCCCC(=O)O)C
InChI	1/C12H24O2/c1-3-8-11(2)9-6-4-5-7-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H24O2/c1-3-8-11(2)9-6-4-5-7-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/t11-/m1/s1
AuxInfo	1/1/N:2,3,5,8,7,9,6,10,11,4,12,1,13,14/E:(13,14)/F:2,3,5,8,7,9,6,10,11,4,12,1,14,13/rA:38cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s5;s9;s3s10s11;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;s14;/rC:;5.0981,2.8301,0;4.4641,-.2679,0;-.5,-.866,0;4.5981,1.9641,0;.366,-1.366,0;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;5.5311,2.5801,0;4.6651,3.0801,0;5.3481,3.2631,0;4.7141,.1651,0;4.2141,-.701,0;4.8971,-.5179,0;-.933,-.616,0;-.75,-1.299,0;4.1651,2.2141,0;5.0311,1.7141,0;.116,-1.799,0;.616,-.933,0;.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	ChEBI179759_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179759_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179759_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179759_s0.sdf