CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178209 (94346)

Formula C₂₀H₃₈N₂O₃

MW 354.53

InChIKey IUEXZTFXVGSORH-NRMKOEJHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 5.4672

PSA 89.26

MR 104.363

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.45696

PM7_Total_Energy_ev -4230.81737

PM7_Electronic_Energy_ev -30374.68991

PM7_Dipole_Debye 2.67701

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.311

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 475.3

PM7_COSMO_Volue_cubic_ang 492.56

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 10.311

PM7_Energy_Gap_ev 9.683

PM7_Global_Hardness_ev 4.8415

PM7_Global_Softness_ev 0.20654755757513169

PM7_Chemical_Potential_ev -5.4695

PM7_Electronigativity_ev 5.4695

PM7_Back_Donation_Energy_ev -1.210375

PM7_Electrophilicity_ev 3.0894795259733554

OPENEYE_Name ~{N}'-octadecanoyloxamide

SMILES C(=O)(C(=O)NC(=O)CCCCCCCCCCCCCCCCC)N

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)NC(=O)C(=O)N

InChI 1/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)22-20(25)19(21)24/h2-17H2,1H3,(H2,21,24)(H,22,23,25)/f/h22H,21H2

InChI_3D 1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)22-20(25)19(21)24/h2-17H2,1H3,(H2,21,24)(H,22,23,25)

AuxInfo 1/1/N:4,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,5,3,1,2,21,22,25,23,24/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s1;s2s3;d1;d2;d3;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;s19;s20;s20;s21;s21;s22;/rC:;-.5,-.866,0;-2,-1.7321,0;-19,-1.7321,0;-3,-1.7321,0;-18,-1.7321,0;-4,-1.7321,0;-17,-1.7321,0;-5,-1.7321,0;-16,-1.7321,0;-6,-1.7321,0;-15,-1.7321,0;-7,-1.7321,0;-14,-1.7321,0;-8,-1.7321,0;-13,-1.7321,0;-9,-1.7321,0;-12,-1.7321,0;-10,-1.7321,0;-11,-1.7321,0;-.5,.866,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;-1.5,-2.5981,0;-19,-1.2321,0;-19,-2.2321,0;-19.5,-1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-18,-2.2321,0;-18,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;-17,-2.2321,0;-17,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-8,-1.2321,0;-8,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-9,-1.2321,0;-9,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-10,-1.2321,0;-10,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-.25,1.299,0;-1,.866,0;-1.75,-.433,0;

Duplicates ChEBI178209

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178209.sdf

Formula	C₂₀H₃₈N₂O₃
MW	354.53
InChIKey	IUEXZTFXVGSORH-NRMKOEJHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	5.4672
PSA	89.26
MR	104.363
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.45696
PM7_Total_Energy_ev	-4230.81737
PM7_Electronic_Energy_ev	-30374.68991
PM7_Dipole_Debye	2.67701
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.311
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	475.3
PM7_COSMO_Volue_cubic_ang	492.56
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	10.311
PM7_Energy_Gap_ev	9.683
PM7_Global_Hardness_ev	4.8415
PM7_Global_Softness_ev	0.20654755757513169
PM7_Chemical_Potential_ev	-5.4695
PM7_Electronigativity_ev	5.4695
PM7_Back_Donation_Energy_ev	-1.210375
PM7_Electrophilicity_ev	3.0894795259733554
OPENEYE_Name	~{N}'-octadecanoyloxamide
SMILES	C(=O)(C(=O)NC(=O)CCCCCCCCCCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)NC(=O)C(=O)N
InChI	1/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)22-20(25)19(21)24/h2-17H2,1H3,(H2,21,24)(H,22,23,25)/f/h22H,21H2
InChI_3D	1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)22-20(25)19(21)24/h2-17H2,1H3,(H2,21,24)(H,22,23,25)
AuxInfo	1/1/N:4,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,5,3,1,2,21,22,25,23,24/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s1;s2s3;d1;d2;d3;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;s19;s20;s20;s21;s21;s22;/rC:;-.5,-.866,0;-2,-1.7321,0;-19,-1.7321,0;-3,-1.7321,0;-18,-1.7321,0;-4,-1.7321,0;-17,-1.7321,0;-5,-1.7321,0;-16,-1.7321,0;-6,-1.7321,0;-15,-1.7321,0;-7,-1.7321,0;-14,-1.7321,0;-8,-1.7321,0;-13,-1.7321,0;-9,-1.7321,0;-12,-1.7321,0;-10,-1.7321,0;-11,-1.7321,0;-.5,.866,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;-1.5,-2.5981,0;-19,-1.2321,0;-19,-2.2321,0;-19.5,-1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-18,-2.2321,0;-18,-1.2321,0;-4,-1.2321,0;-4,-2.2321,0;-17,-2.2321,0;-17,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-8,-1.2321,0;-8,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-9,-1.2321,0;-9,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-10,-1.2321,0;-10,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-.25,1.299,0;-1,.866,0;-1.75,-.433,0;
Duplicates	ChEBI178209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178209.sdf