CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179617 (95577)

Formula C₁₉H₃₆O₃

MW 312.49

InChIKey GZNGXBKEQQDPJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 18

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.65

logP 6.5834

PSA 43.37

MR 95.321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.07603

PM7_Total_Energy_ev -3707.77106

PM7_Electronic_Energy_ev -25560.32493

PM7_Dipole_Debye 4.2562

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.628

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 434.94

PM7_COSMO_Volue_cubic_ang 451.26

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 10.628

PM7_Energy_Gap_ev 10.775

PM7_Global_Hardness_ev 5.3875

PM7_Global_Softness_ev 0.18561484918793503

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.346875

PM7_Electrophilicity_ev 2.548755475638051

OPENEYE_Name formyl octadecanoate

SMILES C(=O)OC(=O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC=O

InChI 1/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20/h18H,2-17H2,1H3

InChI_3D 1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20/h18H,2-17H2,1H3

AuxInfo 1/0/N:3,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,4,1,2,20,21,22/rA:58nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;d2;s1s2;s1;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:;0,-1.7321,0;17,-1.732,0;1,-1.7321,0;16,-1.732,0;2,-1.7321,0;15,-1.732,0;3,-1.7321,0;14,-1.732,0;4,-1.7321,0;13,-1.732,0;5,-1.732,0;12,-1.732,0;6,-1.732,0;11,-1.732,0;7,-1.732,0;10,-1.732,0;8,-1.732,0;9,-1.732,0;1,0,0;-.5,-2.5981,0;-.5,-.866,0;-.25,.433,0;17,-2.232,0;17,-1.232,0;17.5,-1.732,0;1,-2.2321,0;1,-1.2321,0;16,-1.232,0;16,-2.232,0;2,-2.2321,0;2,-1.2321,0;15,-1.232,0;15,-2.232,0;3,-2.2321,0;3,-1.2321,0;14,-1.232,0;14,-2.232,0;4,-2.2321,0;4,-1.2321,0;13,-1.232,0;13,-2.232,0;5,-2.232,0;5,-1.232,0;12,-1.232,0;12,-2.232,0;6,-2.232,0;6,-1.232,0;11,-1.232,0;11,-2.232,0;7,-2.232,0;7,-1.232,0;10,-1.232,0;10,-2.232,0;8,-2.232,0;8,-1.232,0;9,-1.232,0;9,-2.232,0;

Duplicates ChEBI179617

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179617.sdf

Formula	C₁₉H₃₆O₃
MW	312.49
InChIKey	GZNGXBKEQQDPJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	18
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.65
logP	6.5834
PSA	43.37
MR	95.321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.07603
PM7_Total_Energy_ev	-3707.77106
PM7_Electronic_Energy_ev	-25560.32493
PM7_Dipole_Debye	4.2562
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.628
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	434.94
PM7_COSMO_Volue_cubic_ang	451.26
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	10.628
PM7_Energy_Gap_ev	10.775
PM7_Global_Hardness_ev	5.3875
PM7_Global_Softness_ev	0.18561484918793503
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.346875
PM7_Electrophilicity_ev	2.548755475638051
OPENEYE_Name	formyl octadecanoate
SMILES	C(=O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC=O
InChI	1/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20/h18H,2-17H2,1H3
InChI_3D	1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20/h18H,2-17H2,1H3
AuxInfo	1/0/N:3,5,7,9,11,13,15,17,19,18,16,14,12,10,8,6,4,1,2,20,21,22/rA:58nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;d2;s1s2;s1;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:;0,-1.7321,0;17,-1.732,0;1,-1.7321,0;16,-1.732,0;2,-1.7321,0;15,-1.732,0;3,-1.7321,0;14,-1.732,0;4,-1.7321,0;13,-1.732,0;5,-1.732,0;12,-1.732,0;6,-1.732,0;11,-1.732,0;7,-1.732,0;10,-1.732,0;8,-1.732,0;9,-1.732,0;1,0,0;-.5,-2.5981,0;-.5,-.866,0;-.25,.433,0;17,-2.232,0;17,-1.232,0;17.5,-1.732,0;1,-2.2321,0;1,-1.2321,0;16,-1.232,0;16,-2.232,0;2,-2.2321,0;2,-1.2321,0;15,-1.232,0;15,-2.232,0;3,-2.2321,0;3,-1.2321,0;14,-1.232,0;14,-2.232,0;4,-2.2321,0;4,-1.2321,0;13,-1.232,0;13,-2.232,0;5,-2.232,0;5,-1.232,0;12,-1.232,0;12,-2.232,0;6,-2.232,0;6,-1.232,0;11,-1.232,0;11,-2.232,0;7,-2.232,0;7,-1.232,0;10,-1.232,0;10,-2.232,0;8,-2.232,0;8,-1.232,0;9,-1.232,0;9,-2.232,0;
Duplicates	ChEBI179617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179617.sdf