CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187590_s0 (102000)

Formula C₂₁H₃₇NO₂

MW 335.53

InChIKey WNEKHZUGTPQVRV-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 1

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 7.43

logP 6.47918

PSA 50.09

MR 103.621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.24826

PM7_Total_Energy_ev -3856.69907

PM7_Electronic_Energy_ev -32909.98678

PM7_Dipole_Debye 4.7699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.539

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 410.59

PM7_COSMO_Volue_cubic_ang 501.48

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 10.539

PM7_Energy_Gap_ev 10.523

PM7_Global_Hardness_ev 5.2615

PM7_Global_Softness_ev 0.1900598688586905

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -1.315375

PM7_Electrophilicity_ev 2.646774327663214

OPENEYE_Name [(1~{S})-1-cyano-2-methyl-allyl] hexadecanoate

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

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](C(=C)C)C#N

InChI 1/C21H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-20(18-22)19(2)3/h20H,2,4-17H2,1,3H3

InChI_3D 1S/C21H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-20(18-22)19(2)3/h20H,2,4-17H2,1,3H3/t20-/m1/s1

AuxInfo 1/0/N:6,2,5,8,10,12,14,16,18,20,19,17,15,13,11,9,7,1,3,21,4,22,23,24/rA:61cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s3;;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s1s3;t1;d4;s4s21;s2;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;/rC:;2.5,.866,0;2,0,0;.134,1.5,0;2.5,-.866,0;-13.866,2.5,0;.134,2.5,0;-12.866,2.5,0;-.866,2.5,0;-11.866,2.5,0;-1.866,2.5,0;-10.866,2.5,0;-2.866,2.5,0;-9.866,2.5,0;-3.866,2.5,0;-8.866,2.5,0;-4.866,2.5,0;-7.866,2.5,0;-5.866,2.5,0;-6.866,2.5,0;1,0,0;-1,0,0;-.7321,1,0;1,1,0;2.25,1.299,0;3,.866,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;-13.866,2,0;-13.866,3,0;-14.366,2.5,0;.134,3,0;.634,2.5,0;-12.866,3,0;-12.866,2,0;-.866,2,0;-.866,3,0;-11.866,3,0;-11.866,2,0;-1.866,2,0;-1.866,3,0;-10.866,3,0;-10.866,2,0;-2.866,2,0;-2.866,3,0;-9.866,3,0;-9.866,2,0;-3.866,2,0;-3.866,3,0;-8.866,3,0;-8.866,2,0;-4.866,2,0;-4.866,3,0;-7.866,3,0;-7.866,2,0;-5.866,2,0;-5.866,3,0;-6.866,3,0;-6.866,2,0;1,-.5,0;

Duplicates ChEBI187590_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187590_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187590_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187590_s0.sdf

Formula	C₂₁H₃₇NO₂
MW	335.53
InChIKey	WNEKHZUGTPQVRV-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	1
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	7.43
logP	6.47918
PSA	50.09
MR	103.621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.24826
PM7_Total_Energy_ev	-3856.69907
PM7_Electronic_Energy_ev	-32909.98678
PM7_Dipole_Debye	4.7699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.539
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	410.59
PM7_COSMO_Volue_cubic_ang	501.48
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	10.539
PM7_Energy_Gap_ev	10.523
PM7_Global_Hardness_ev	5.2615
PM7_Global_Softness_ev	0.1900598688586905
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-1.315375
PM7_Electrophilicity_ev	2.646774327663214
OPENEYE_Name	[(1~{S})-1-cyano-2-methyl-allyl] hexadecanoate
SMILES	C(#N)C(C(=C)C)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](C(=C)C)C#N
InChI	1/C21H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-20(18-22)19(2)3/h20H,2,4-17H2,1,3H3
InChI_3D	1S/C21H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-20(18-22)19(2)3/h20H,2,4-17H2,1,3H3/t20-/m1/s1
AuxInfo	1/0/N:6,2,5,8,10,12,14,16,18,20,19,17,15,13,11,9,7,1,3,21,4,22,23,24/rA:61cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s3;;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s1s3;t1;d4;s4s21;s2;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;/rC:;2.5,.866,0;2,0,0;.134,1.5,0;2.5,-.866,0;-13.866,2.5,0;.134,2.5,0;-12.866,2.5,0;-.866,2.5,0;-11.866,2.5,0;-1.866,2.5,0;-10.866,2.5,0;-2.866,2.5,0;-9.866,2.5,0;-3.866,2.5,0;-8.866,2.5,0;-4.866,2.5,0;-7.866,2.5,0;-5.866,2.5,0;-6.866,2.5,0;1,0,0;-1,0,0;-.7321,1,0;1,1,0;2.25,1.299,0;3,.866,0;2.933,-.616,0;2.067,-1.116,0;2.75,-1.299,0;-13.866,2,0;-13.866,3,0;-14.366,2.5,0;.134,3,0;.634,2.5,0;-12.866,3,0;-12.866,2,0;-.866,2,0;-.866,3,0;-11.866,3,0;-11.866,2,0;-1.866,2,0;-1.866,3,0;-10.866,3,0;-10.866,2,0;-2.866,2,0;-2.866,3,0;-9.866,3,0;-9.866,2,0;-3.866,2,0;-3.866,3,0;-8.866,3,0;-8.866,2,0;-4.866,2,0;-4.866,3,0;-7.866,3,0;-7.866,2,0;-5.866,2,0;-5.866,3,0;-6.866,3,0;-6.866,2,0;1,-.5,0;
Duplicates	ChEBI187590_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187590_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187590_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187590_s0.sdf