CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179380 (95379)

Formula C₁₁H₂₂O₂

MW 186.29

InChIKey RSDDTPVXLMVLQE-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 7

Chiral_Centers 0

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 3.62

logP 3.156

PSA 26.3

MR 56.276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.26667

PM7_Total_Energy_ev -2240.1901

PM7_Electronic_Energy_ev -13245.83996

PM7_Dipole_Debye 2.03552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.641

PM7_LUMO_Energy_ev 1.117

PM7_COSMO_Area_square_ang 266.68

PM7_COSMO_Volue_cubic_ang 268.85

PM7_Electron_Affinity_ev -1.117

PM7_Ionization_Energy_ev 10.641

PM7_Energy_Gap_ev 11.758

PM7_Global_Hardness_ev 5.879

PM7_Global_Softness_ev 0.17009695526450078

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.46975

PM7_Electrophilicity_ev 1.928614050008505

OPENEYE_Name hexyl 3-methylbutanoate

SMILES C(=O)(CC(C)C)OCCCCCC

Canonical_SMILES CCCCCCOC(=O)CC(C)C

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

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

AuxInfo 1/0/N:2,3,4,6,7,8,9,10,5,11,1,12,13/E:(2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s3s4s5;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:;2.5,6.0622,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;

Duplicates ChEBI179380

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179380.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179380.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179380.sdf

Formula	C₁₁H₂₂O₂
MW	186.29
InChIKey	RSDDTPVXLMVLQE-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	7
Chiral_Centers	0
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	3.62
logP	3.156
PSA	26.3
MR	56.276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.26667
PM7_Total_Energy_ev	-2240.1901
PM7_Electronic_Energy_ev	-13245.83996
PM7_Dipole_Debye	2.03552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.641
PM7_LUMO_Energy_ev	1.117
PM7_COSMO_Area_square_ang	266.68
PM7_COSMO_Volue_cubic_ang	268.85
PM7_Electron_Affinity_ev	-1.117
PM7_Ionization_Energy_ev	10.641
PM7_Energy_Gap_ev	11.758
PM7_Global_Hardness_ev	5.879
PM7_Global_Softness_ev	0.17009695526450078
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.46975
PM7_Electrophilicity_ev	1.928614050008505
OPENEYE_Name	hexyl 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OCCCCCC
Canonical_SMILES	CCCCCCOC(=O)CC(C)C
InChI	1/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
InChI_3D	1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,7,8,9,10,5,11,1,12,13/E:(2,3)/rA:35nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s3s4s5;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:;2.5,6.0622,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.567,-1.9821,0;
Duplicates	ChEBI179380
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179380.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179380.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179380.sdf