CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180099 (96029)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey FUBGRVHGQADOJI-UHFFFAOYNA-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 9

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 4.61

logP 3.9362

PSA 26.3

MR 65.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.25049

PM7_Total_Energy_ev -2540.11134

PM7_Electronic_Energy_ev -15981.28867

PM7_Dipole_Debye 2.03966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.639

PM7_LUMO_Energy_ev 1.116

PM7_COSMO_Area_square_ang 307.02

PM7_COSMO_Volue_cubic_ang 312.53

PM7_Electron_Affinity_ev -1.116

PM7_Ionization_Energy_ev 10.639

PM7_Energy_Gap_ev 11.755

PM7_Global_Hardness_ev 5.8775

PM7_Global_Softness_ev 0.1701403658017865

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.469375

PM7_Electrophilicity_ev 1.928701169715015

OPENEYE_Name octyl 3-methylbutanoate

SMILES C(=O)(CC(C)C)OCCCCCCCC

Canonical_SMILES CCCCCCCCOC(=O)CC(C)C

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

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

AuxInfo 1/0/N:2,3,4,6,7,8,9,10,11,12,5,13,1,14,15/E:(2,3)/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s3s4s5;d1;s1s12;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;s13;/rC:;3.5,7.7942,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;3,6.9282,0;2.5,6.0622,0;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;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;-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;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;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 ChEBI180099

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180099.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	FUBGRVHGQADOJI-UHFFFAOYNA-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	9
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	4.61
logP	3.9362
PSA	26.3
MR	65.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.25049
PM7_Total_Energy_ev	-2540.11134
PM7_Electronic_Energy_ev	-15981.28867
PM7_Dipole_Debye	2.03966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.639
PM7_LUMO_Energy_ev	1.116
PM7_COSMO_Area_square_ang	307.02
PM7_COSMO_Volue_cubic_ang	312.53
PM7_Electron_Affinity_ev	-1.116
PM7_Ionization_Energy_ev	10.639
PM7_Energy_Gap_ev	11.755
PM7_Global_Hardness_ev	5.8775
PM7_Global_Softness_ev	0.1701403658017865
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.469375
PM7_Electrophilicity_ev	1.928701169715015
OPENEYE_Name	octyl 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OCCCCCCCC
Canonical_SMILES	CCCCCCCCOC(=O)CC(C)C
InChI	1/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3
InChI_3D	1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,7,8,9,10,11,12,5,13,1,14,15/E:(2,3)/rA:41nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;s8;s9;s10;s11;s3s4s5;d1;s1s12;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;s13;/rC:;3.5,7.7942,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;3,6.9282,0;2.5,6.0622,0;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;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;-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;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;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	ChEBI180099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180099.sdf