CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189297 (103545)

Formula C₂₂H₄₁NO₃

MW 367.57

InChIKey HGMDJDYXARRSKB-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.09

logP 6.0705

PSA 55.4

MR 110.041

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.76805

PM7_Total_Energy_ev -4330.34864

PM7_Electronic_Energy_ev -32476.88773

PM7_Dipole_Debye 1.97289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.194

PM7_LUMO_Energy_ev 0.398

PM7_COSMO_Area_square_ang 489.49

PM7_COSMO_Volue_cubic_ang 512.38

PM7_Electron_Affinity_ev -0.398

PM7_Ionization_Energy_ev 10.194

PM7_Energy_Gap_ev 10.592

PM7_Global_Hardness_ev 5.296

PM7_Global_Softness_ev 0.18882175226586104

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.324

PM7_Electrophilicity_ev 2.264955060422961

OPENEYE_Name ~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octadecanamide

SMILES C1(=O)C(CCO1)NC(=O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O

InChI 1/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20-18-19-26-22(20)25/h20H,2-19H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20-18-19-26-22(20)25/h20H,2-19H2,1H3,(H,23,24)/t20-/m0/s1

AuxInfo 1/1/N:6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,3,4,5,2,1,23,25,24,26/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s2s5;d1;d2;s1s4;s3;s3;s4;s4;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;s22;s22;s23;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;.1326,-19.2361,0;-1.526,-3.3223,0;.0289,-18.2415,0;-1.4223,-4.3169,0;-.0747,-17.2468,0;-1.3187,-5.3115,0;-.1784,-16.2522,0;-1.215,-6.3061,0;-.2821,-15.2576,0;-1.1113,-7.3007,0;-.3857,-14.263,0;-1.0077,-8.2953,0;-.4894,-13.2684,0;-.904,-9.2899,0;-.593,-12.2738,0;-.8004,-10.2846,0;-.6967,-11.2792,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.6299,-19.1842,0;-.3647,-19.2879,0;.1844,-19.7334,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.4684,-18.2933,0;.5262,-18.1896,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.5721,-17.2987,0;.4226,-17.195,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.6757,-16.3041,0;.3189,-16.2004,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;-.7794,-15.3094,0;.2152,-15.2058,0;-1.6086,-7.3525,0;-.614,-7.2489,0;-.883,-14.3148,0;.1116,-14.2112,0;-1.505,-8.3472,0;-.5104,-8.2435,0;-.9867,-13.3202,0;.0079,-13.2166,0;-1.4013,-9.3418,0;-.4067,-9.2381,0;-1.0903,-12.3256,0;-.0957,-12.222,0;-1.2977,-10.3364,0;-.3031,-10.2327,0;-1.194,-11.331,0;-.1994,-11.2273,0;-.3635,-1.9443,0;

Duplicates ChEBI189297

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189297.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189297.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189297.sdf

Formula	C₂₂H₄₁NO₃
MW	367.57
InChIKey	HGMDJDYXARRSKB-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.09
logP	6.0705
PSA	55.4
MR	110.041
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.76805
PM7_Total_Energy_ev	-4330.34864
PM7_Electronic_Energy_ev	-32476.88773
PM7_Dipole_Debye	1.97289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.194
PM7_LUMO_Energy_ev	0.398
PM7_COSMO_Area_square_ang	489.49
PM7_COSMO_Volue_cubic_ang	512.38
PM7_Electron_Affinity_ev	-0.398
PM7_Ionization_Energy_ev	10.194
PM7_Energy_Gap_ev	10.592
PM7_Global_Hardness_ev	5.296
PM7_Global_Softness_ev	0.18882175226586104
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.324
PM7_Electrophilicity_ev	2.264955060422961
OPENEYE_Name	~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octadecanamide
SMILES	C1(=O)C(CCO1)NC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChI	1/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20-18-19-26-22(20)25/h20H,2-19H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20-18-19-26-22(20)25/h20H,2-19H2,1H3,(H,23,24)/t20-/m0/s1
AuxInfo	1/1/N:6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,3,4,5,2,1,23,25,24,26/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s2s5;d1;d2;s1s4;s3;s3;s4;s4;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;s22;s22;s23;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;.1326,-19.2361,0;-1.526,-3.3223,0;.0289,-18.2415,0;-1.4223,-4.3169,0;-.0747,-17.2468,0;-1.3187,-5.3115,0;-.1784,-16.2522,0;-1.215,-6.3061,0;-.2821,-15.2576,0;-1.1113,-7.3007,0;-.3857,-14.263,0;-1.0077,-8.2953,0;-.4894,-13.2684,0;-.904,-9.2899,0;-.593,-12.2738,0;-.8004,-10.2846,0;-.6967,-11.2792,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.6299,-19.1842,0;-.3647,-19.2879,0;.1844,-19.7334,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;-.4684,-18.2933,0;.5262,-18.1896,0;-1.9196,-4.3687,0;-.925,-4.265,0;-.5721,-17.2987,0;.4226,-17.195,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.6757,-16.3041,0;.3189,-16.2004,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;-.7794,-15.3094,0;.2152,-15.2058,0;-1.6086,-7.3525,0;-.614,-7.2489,0;-.883,-14.3148,0;.1116,-14.2112,0;-1.505,-8.3472,0;-.5104,-8.2435,0;-.9867,-13.3202,0;.0079,-13.2166,0;-1.4013,-9.3418,0;-.4067,-9.2381,0;-1.0903,-12.3256,0;-.0957,-12.222,0;-1.2977,-10.3364,0;-.3031,-10.2327,0;-1.194,-11.331,0;-.1994,-11.2273,0;-.3635,-1.9443,0;
Duplicates	ChEBI189297
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189297.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189297.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189297.sdf