CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179622 (95582)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey BLUCLILBMXJZEJ-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 17

Unbranched_Chain 16

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 7.82

logP 6.4209

PSA 26.3

MR 94.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.41139

PM7_Total_Energy_ev -3439.85043

PM7_Electronic_Energy_ev -24399.5217

PM7_Dipole_Debye 2.02553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.686

PM7_LUMO_Energy_ev 1.073

PM7_COSMO_Area_square_ang 431.36

PM7_COSMO_Volue_cubic_ang 440.99

PM7_Electron_Affinity_ev -1.073

PM7_Ionization_Energy_ev 10.686

PM7_Energy_Gap_ev 11.759

PM7_Global_Hardness_ev 5.8795

PM7_Global_Softness_ev 0.1700824900076537

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.469875

PM7_Electrophilicity_ev 1.964660451569011

OPENEYE_Name pentadecyl butanoate

SMILES C(=O)(CCC)OCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCOC(=O)CCC

InChI 1/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h3-18H2,1-2H3

InChI_3D 1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h3-18H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,7,8,9,10,11,12,13,14,15,16,17,18,4,19,1,20,21/rA:59nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;d1;s1s19;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;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-1.5,-2.5981,0;7,13.8564,0;-.5,-.866,0;-1,-1.7321,0;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;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;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;7.433,13.6064,0;6.567,14.1064,0;7.25,14.2894,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;6.067,13.2404,0;6.933,12.7404,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;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;

Duplicates ChEBI179622

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179622.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	BLUCLILBMXJZEJ-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	17
Unbranched_Chain	16
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	7.82
logP	6.4209
PSA	26.3
MR	94.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.41139
PM7_Total_Energy_ev	-3439.85043
PM7_Electronic_Energy_ev	-24399.5217
PM7_Dipole_Debye	2.02553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.686
PM7_LUMO_Energy_ev	1.073
PM7_COSMO_Area_square_ang	431.36
PM7_COSMO_Volue_cubic_ang	440.99
PM7_Electron_Affinity_ev	-1.073
PM7_Ionization_Energy_ev	10.686
PM7_Energy_Gap_ev	11.759
PM7_Global_Hardness_ev	5.8795
PM7_Global_Softness_ev	0.1700824900076537
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.469875
PM7_Electrophilicity_ev	1.964660451569011
OPENEYE_Name	pentadecyl butanoate
SMILES	C(=O)(CCC)OCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCOC(=O)CCC
InChI	1/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h3-18H2,1-2H3
InChI_3D	1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h3-18H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,7,8,9,10,11,12,13,14,15,16,17,18,4,19,1,20,21/rA:59nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;d1;s1s19;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;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-1.5,-2.5981,0;7,13.8564,0;-.5,-.866,0;-1,-1.7321,0;6.5,12.9904,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;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;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;7.433,13.6064,0;6.567,14.1064,0;7.25,14.2894,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;6.067,13.2404,0;6.933,12.7404,0;5.567,12.3744,0;6.433,11.8744,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;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;
Duplicates	ChEBI179622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179622.sdf