CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179621 (95581)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey AISCBZKHUSXEOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 13

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 7.58

logP 6.2768

PSA 26.3

MR 94.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.48656

PM7_Total_Energy_ev -3439.83528

PM7_Electronic_Energy_ev -25235.02448

PM7_Dipole_Debye 1.94897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.615

PM7_LUMO_Energy_ev 1.125

PM7_COSMO_Area_square_ang 425.24

PM7_COSMO_Volue_cubic_ang 441.11

PM7_Electron_Affinity_ev -1.125

PM7_Ionization_Energy_ev 10.615

PM7_Energy_Gap_ev 11.74

PM7_Global_Hardness_ev 5.87

PM7_Global_Softness_ev 0.17035775127768313

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.4675

PM7_Electrophilicity_ev 1.9178045144804088

OPENEYE_Name isopentyl tetradecanoate

SMILES C(=O)(CCCCCCCCCCCCC)OCCC(C)C

Canonical_SMILES CCCCCCCCCCCCCC(=O)OCCC(C)C

InChI 1/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3/h18H,4-17H2,1-3H3

InChI_3D 1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3/h18H,4-17H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,8,10,12,14,16,15,13,11,9,7,5,17,18,19,1,20,21/E:(2,3)/rA:59nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s17;s3s4s17;d1;s1s18;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;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-6.5,-11.2583,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-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;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;

Duplicates ChEBI179621

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179621.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179621.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179621.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	AISCBZKHUSXEOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	13
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	7.58
logP	6.2768
PSA	26.3
MR	94.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.48656
PM7_Total_Energy_ev	-3439.83528
PM7_Electronic_Energy_ev	-25235.02448
PM7_Dipole_Debye	1.94897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.615
PM7_LUMO_Energy_ev	1.125
PM7_COSMO_Area_square_ang	425.24
PM7_COSMO_Volue_cubic_ang	441.11
PM7_Electron_Affinity_ev	-1.125
PM7_Ionization_Energy_ev	10.615
PM7_Energy_Gap_ev	11.74
PM7_Global_Hardness_ev	5.87
PM7_Global_Softness_ev	0.17035775127768313
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.4675
PM7_Electrophilicity_ev	1.9178045144804088
OPENEYE_Name	isopentyl tetradecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)OCCC(C)C
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OCCC(C)C
InChI	1/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3/h18H,4-17H2,1-3H3
InChI_3D	1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(20)21-17-16-18(2)3/h18H,4-17H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,10,12,14,16,15,13,11,9,7,5,17,18,19,1,20,21/E:(2,3)/rA:59nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s17;s3s4s17;d1;s1s18;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;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-6.5,-11.2583,0;-3.5,1.866,0;-4.5,.866,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-5,-8.6603,0;-2,-3.4641,0;-4.5,-7.7942,0;-2.5,-4.3301,0;-4,-6.9282,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-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;-6.433,-10.1423,0;-5.567,-10.6423,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;
Duplicates	ChEBI179621
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179621.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179621.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179621.sdf