CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179775 (95721)

Formula C₁₄H₂₈O₂

MW 228.37

InChIKey QOIIBPAJVWFEPE-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 12

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 5.35

logP 4.4704

PSA 26.3

MR 70.697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.3864

PM7_Total_Energy_ev -2690.04433

PM7_Electronic_Energy_ev -17166.37794

PM7_Dipole_Debye 1.94101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.679

PM7_LUMO_Energy_ev 1.075

PM7_COSMO_Area_square_ang 331.62

PM7_COSMO_Volue_cubic_ang 336.37

PM7_Electron_Affinity_ev -1.075

PM7_Ionization_Energy_ev 10.679

PM7_Energy_Gap_ev 11.754

PM7_Global_Hardness_ev 5.877

PM7_Global_Softness_ev 0.17015484090522376

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.46925

PM7_Electrophilicity_ev 1.9618175940105496

OPENEYE_Name heptyl heptanoate

SMILES C(=O)(CCCCCC)OCCCCCCC

Canonical_SMILES CCCCCCCOC(=O)CCCCCC

InChI 1/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3

InChI_3D 1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,9,8,11,10,12,7,13,4,14,1,15,16/rA:44nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7s8;s9;s11;s12;s13;d1;s1s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-3,-5.1962,0;3,6.9282,0;-.5,-.866,0;-2.5,-4.3301,0;2.5,6.0622,0;-1,-1.7321,0;-2,-3.4641,0;2,5.1962,0;-1.5,-2.5981,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;2.567,7.1782,0;3.433,6.6782,0;3.25,7.3612,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;2.933,5.8122,0;2.067,6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;2.433,4.9462,0;1.567,5.4462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;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;

Duplicates ChEBI179775

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179775.sdf

Formula	C₁₄H₂₈O₂
MW	228.37
InChIKey	QOIIBPAJVWFEPE-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	12
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	5.35
logP	4.4704
PSA	26.3
MR	70.697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.3864
PM7_Total_Energy_ev	-2690.04433
PM7_Electronic_Energy_ev	-17166.37794
PM7_Dipole_Debye	1.94101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.679
PM7_LUMO_Energy_ev	1.075
PM7_COSMO_Area_square_ang	331.62
PM7_COSMO_Volue_cubic_ang	336.37
PM7_Electron_Affinity_ev	-1.075
PM7_Ionization_Energy_ev	10.679
PM7_Energy_Gap_ev	11.754
PM7_Global_Hardness_ev	5.877
PM7_Global_Softness_ev	0.17015484090522376
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.46925
PM7_Electrophilicity_ev	1.9618175940105496
OPENEYE_Name	heptyl heptanoate
SMILES	C(=O)(CCCCCC)OCCCCCCC
Canonical_SMILES	CCCCCCCOC(=O)CCCCCC
InChI	1/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3
InChI_3D	1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,11,10,12,7,13,4,14,1,15,16/rA:44nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7s8;s9;s11;s12;s13;d1;s1s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-3,-5.1962,0;3,6.9282,0;-.5,-.866,0;-2.5,-4.3301,0;2.5,6.0622,0;-1,-1.7321,0;-2,-3.4641,0;2,5.1962,0;-1.5,-2.5981,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;2.567,7.1782,0;3.433,6.6782,0;3.25,7.3612,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;2.933,5.8122,0;2.067,6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;2.433,4.9462,0;1.567,5.4462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;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;
Duplicates	ChEBI179775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179775.sdf