CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179388_s0 (95387)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey DDCOSYUAKAARCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.156

PSA 26.3

MR 56.276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.60632

PM7_Total_Energy_ev -2240.14683

PM7_Electronic_Energy_ev -13319.14707

PM7_Dipole_Debye 2.20025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev 1.016

PM7_COSMO_Area_square_ang 266.26

PM7_COSMO_Volue_cubic_ang 270.34

PM7_Electron_Affinity_ev -1.016

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 11.824

PM7_Global_Hardness_ev 5.912

PM7_Global_Softness_ev 0.16914749661705006

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.478

PM7_Electrophilicity_ev 2.0273017591339646

OPENEYE_Name [(4~{R})-4-methyloctyl] acetate

SMILES C(=O)(C)OCCCC(C)CCCC

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

InChI 1/C11H22O2/c1-4-5-7-10(2)8-6-9-13-11(3)12/h10H,4-9H2,1-3H3

InChI_3D 1S/C11H22O2/c1-4-5-7-10(2)8-6-9-13-11(3)12/h10H,4-9H2,1-3H3/t10-/m1/s1

AuxInfo 1/0/N:3,4,2,5,6,7,8,9,10,11,1,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;;s6;s7;s7;s4s8s9;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;3.5,7.7942,0;2.366,3.8301,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;2,5.1962,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;2.116,3.3971,0;2.616,4.2631,0;2.799,3.5801,0;2.567,7.1782,0;3.433,6.6782,0;2.067,6.3122,0;2.933,5.8122,0;.067,2.8481,0;.933,2.3481,0;1.567,5.4462,0;2.433,4.9462,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;

Duplicates ChEBI179388_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179388_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179388_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179388_s0.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	DDCOSYUAKAARCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.156
PSA	26.3
MR	56.276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.60632
PM7_Total_Energy_ev	-2240.14683
PM7_Electronic_Energy_ev	-13319.14707
PM7_Dipole_Debye	2.20025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	1.016
PM7_COSMO_Area_square_ang	266.26
PM7_COSMO_Volue_cubic_ang	270.34
PM7_Electron_Affinity_ev	-1.016
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	11.824
PM7_Global_Hardness_ev	5.912
PM7_Global_Softness_ev	0.16914749661705006
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.478
PM7_Electrophilicity_ev	2.0273017591339646
OPENEYE_Name	[(4~{R})-4-methyloctyl] acetate
SMILES	C(=O)(C)OCCCC(C)CCCC
Canonical_SMILES	CCCC[C@H](CCCOC(=O)C)C
InChI	1/C11H22O2/c1-4-5-7-10(2)8-6-9-13-11(3)12/h10H,4-9H2,1-3H3
InChI_3D	1S/C11H22O2/c1-4-5-7-10(2)8-6-9-13-11(3)12/h10H,4-9H2,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:3,4,2,5,6,7,8,9,10,11,1,12,13/rA:35cCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;;s6;s7;s7;s4s8s9;d1;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;3.5,7.7942,0;2.366,3.8301,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;2,5.1962,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;2.116,3.3971,0;2.616,4.2631,0;2.799,3.5801,0;2.567,7.1782,0;3.433,6.6782,0;2.067,6.3122,0;2.933,5.8122,0;.067,2.8481,0;.933,2.3481,0;1.567,5.4462,0;2.433,4.9462,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;
Duplicates	ChEBI179388_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179388_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179388_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179388_s0.sdf