CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179780 (95726)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey SHGMLOSSRPFLKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 5.11

logP 4.3263

PSA 26.3

MR 70.697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.90044

PM7_Total_Energy_ev -2690.05943

PM7_Electronic_Energy_ev -17389.31847

PM7_Dipole_Debye 1.98784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.661

PM7_LUMO_Energy_ev 1.093

PM7_COSMO_Area_square_ang 327.34

PM7_COSMO_Volue_cubic_ang 333.91

PM7_Electron_Affinity_ev -1.093

PM7_Ionization_Energy_ev 10.661

PM7_Energy_Gap_ev 11.754

PM7_Global_Hardness_ev 5.877

PM7_Global_Softness_ev 0.17015484090522376

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.46925

PM7_Electrophilicity_ev 1.9471376552662922

OPENEYE_Name isopentyl nonanoate

SMILES C(=O)(CCCCCCCC)OCCC(C)C

Canonical_SMILES CCCCCCCCC(=O)OCCC(C)C

InChI 1/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3

InChI_3D 1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,8,10,11,9,7,5,12,13,14,1,15,16/E:(2,3)/rA:44nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9s10;;s12;s3s4s12;d1;s1s13;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;s13;s14;/rC:;-4,-6.9282,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;

Duplicates ChEBI179780

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179780.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	SHGMLOSSRPFLKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	5.11
logP	4.3263
PSA	26.3
MR	70.697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.90044
PM7_Total_Energy_ev	-2690.05943
PM7_Electronic_Energy_ev	-17389.31847
PM7_Dipole_Debye	1.98784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.661
PM7_LUMO_Energy_ev	1.093
PM7_COSMO_Area_square_ang	327.34
PM7_COSMO_Volue_cubic_ang	333.91
PM7_Electron_Affinity_ev	-1.093
PM7_Ionization_Energy_ev	10.661
PM7_Energy_Gap_ev	11.754
PM7_Global_Hardness_ev	5.877
PM7_Global_Softness_ev	0.17015484090522376
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.46925
PM7_Electrophilicity_ev	1.9471376552662922
OPENEYE_Name	isopentyl nonanoate
SMILES	C(=O)(CCCCCCCC)OCCC(C)C
Canonical_SMILES	CCCCCCCCC(=O)OCCC(C)C
InChI	1/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
InChI_3D	1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,10,11,9,7,5,12,13,14,1,15,16/E:(2,3)/rA:44nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9s10;;s12;s3s4s12;d1;s1s13;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;s13;s14;/rC:;-4,-6.9282,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;
Duplicates	ChEBI179780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179780.sdf