CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187592 (102003)

Formula C₂₁H₃₇NO₂

MW 335.53

InChIKey HJZRCHUQQYFKIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 15

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 7.32

logP 6.48078

PSA 50.09

MR 103.621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.2022

PM7_Total_Energy_ev -3856.97806

PM7_Electronic_Energy_ev -32702.23808

PM7_Dipole_Debye 3.82013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.564

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 411.93

PM7_COSMO_Volue_cubic_ang 508.86

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 10.564

PM7_Energy_Gap_ev 9.986

PM7_Global_Hardness_ev 4.993

PM7_Global_Softness_ev 0.2002803925495694

PM7_Chemical_Potential_ev -5.571

PM7_Electronigativity_ev 5.571

PM7_Back_Donation_Energy_ev -1.24825

PM7_Electrophilicity_ev 3.107955237332265

OPENEYE_Name [(~{E})-3-cyano-2-methyl-allyl] hexadecanoate

SMILES C(#N)C=C(C)COC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/C

InChI 1/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3

InChI_3D 1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3/b20-17+

AuxInfo 1/0/N:6,5,9,11,13,15,17,19,21,20,18,16,14,12,10,8,2,1,7,3,4,22,23,24/rA:61nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w2;;s3;;s3;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;t1;d4;s4s7;s2;s5;s5;s5;s6;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;s20;s20;s21;s21;/rC:;1,0,0;1.5,.866,0;1,3.4641,0;2.5,.866,0;16,3.4641,0;1,1.7321,0;2,3.4641,0;15,3.4641,0;3,3.4641,0;14,3.4641,0;4,3.4641,0;13,3.4641,0;5,3.4641,0;12,3.4641,0;6,3.4641,0;11,3.4641,0;7,3.4641,0;10,3.4641,0;8,3.4641,0;9,3.4641,0;-1,0,0;.5,4.3301,0;.5,2.5981,0;1.25,-.433,0;2.5,.366,0;2.5,1.366,0;3,.866,0;16,3.9641,0;16,2.9641,0;16.5,3.4641,0;1.433,1.9821,0;.567,1.4821,0;2,3.9641,0;2,2.9641,0;15,2.9641,0;15,3.9641,0;3,3.9641,0;3,2.9641,0;14,2.9641,0;14,3.9641,0;4,3.9641,0;4,2.9641,0;13,2.9641,0;13,3.9641,0;5,3.9641,0;5,2.9641,0;12,2.9641,0;12,3.9641,0;6,3.9641,0;6,2.9641,0;11,2.9641,0;11,3.9641,0;7,3.9641,0;7,2.9641,0;10,2.9641,0;10,3.9641,0;8,3.9641,0;8,2.9641,0;9,2.9641,0;9,3.9641,0;

Duplicates ChEBI187592

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187592.sdf

Formula	C₂₁H₃₇NO₂
MW	335.53
InChIKey	HJZRCHUQQYFKIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	15
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	7.32
logP	6.48078
PSA	50.09
MR	103.621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.2022
PM7_Total_Energy_ev	-3856.97806
PM7_Electronic_Energy_ev	-32702.23808
PM7_Dipole_Debye	3.82013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.564
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	411.93
PM7_COSMO_Volue_cubic_ang	508.86
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	10.564
PM7_Energy_Gap_ev	9.986
PM7_Global_Hardness_ev	4.993
PM7_Global_Softness_ev	0.2002803925495694
PM7_Chemical_Potential_ev	-5.571
PM7_Electronigativity_ev	5.571
PM7_Back_Donation_Energy_ev	-1.24825
PM7_Electrophilicity_ev	3.107955237332265
OPENEYE_Name	[(~{E})-3-cyano-2-methyl-allyl] hexadecanoate
SMILES	C(#N)C=C(C)COC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI	1/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3
InChI_3D	1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3/b20-17+
AuxInfo	1/0/N:6,5,9,11,13,15,17,19,21,20,18,16,14,12,10,8,2,1,7,3,4,22,23,24/rA:61nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w2;;s3;;s3;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;t1;d4;s4s7;s2;s5;s5;s5;s6;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;s20;s20;s21;s21;/rC:;1,0,0;1.5,.866,0;1,3.4641,0;2.5,.866,0;16,3.4641,0;1,1.7321,0;2,3.4641,0;15,3.4641,0;3,3.4641,0;14,3.4641,0;4,3.4641,0;13,3.4641,0;5,3.4641,0;12,3.4641,0;6,3.4641,0;11,3.4641,0;7,3.4641,0;10,3.4641,0;8,3.4641,0;9,3.4641,0;-1,0,0;.5,4.3301,0;.5,2.5981,0;1.25,-.433,0;2.5,.366,0;2.5,1.366,0;3,.866,0;16,3.9641,0;16,2.9641,0;16.5,3.4641,0;1.433,1.9821,0;.567,1.4821,0;2,3.9641,0;2,2.9641,0;15,2.9641,0;15,3.9641,0;3,3.9641,0;3,2.9641,0;14,2.9641,0;14,3.9641,0;4,3.9641,0;4,2.9641,0;13,2.9641,0;13,3.9641,0;5,3.9641,0;5,2.9641,0;12,2.9641,0;12,3.9641,0;6,3.9641,0;6,2.9641,0;11,2.9641,0;11,3.9641,0;7,3.9641,0;7,2.9641,0;10,2.9641,0;10,3.9641,0;8,3.9641,0;8,2.9641,0;9,2.9641,0;9,3.9641,0;
Duplicates	ChEBI187592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187592.sdf