CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181696_s0 (97146)

Formula C₁₈H₃₃NO₃

MW 311.46

InChIKey ZQAYHOXXVBVXPZ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 13

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 5.12

logP 4.5101

PSA 55.4

MR 90.8127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.34696

PM7_Total_Energy_ev -3730.43878

PM7_Electronic_Energy_ev -30365.38654

PM7_Dipole_Debye 2.22162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 363.84

PM7_COSMO_Volue_cubic_ang 440.3

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 2.21316235210601

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

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

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

InChI 1/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20)/t16-/m0/s1

AuxInfo 1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,3,4,5,2,1,19,21,20,22/F:m/rA:55cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;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;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.2821,-15.2576,0;-1.526,-3.3223,0;-.3857,-14.263,0;-1.4223,-4.3169,0;-.4894,-13.2684,0;-1.3187,-5.3115,0;-.593,-12.2738,0;-1.215,-6.3061,0;-.6967,-11.2792,0;-1.1113,-7.3007,0;-.8004,-10.2846,0;-1.0077,-8.2953,0;-.904,-9.2899,0;-.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;-.7794,-15.3094,0;.2152,-15.2058,0;-.2302,-15.7549,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;.1116,-14.2112,0;-.883,-14.3148,0;-1.9196,-4.3687,0;-.925,-4.265,0;.0079,-13.2166,0;-.9867,-13.3202,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.0957,-12.222,0;-1.0903,-12.3256,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;-.1994,-11.2273,0;-1.194,-11.331,0;-1.6086,-7.3525,0;-.614,-7.2489,0;-.3031,-10.2327,0;-1.2977,-10.3364,0;-1.505,-8.3472,0;-.5104,-8.2435,0;-.4067,-9.2381,0;-1.4013,-9.3418,0;-.3635,-1.9443,0;

Duplicates ChEBI181696_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181696_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181696_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181696_s0.sdf

Formula	C₁₈H₃₃NO₃
MW	311.46
InChIKey	ZQAYHOXXVBVXPZ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	13
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	5.12
logP	4.5101
PSA	55.4
MR	90.8127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.34696
PM7_Total_Energy_ev	-3730.43878
PM7_Electronic_Energy_ev	-30365.38654
PM7_Dipole_Debye	2.22162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	363.84
PM7_COSMO_Volue_cubic_ang	440.3
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	2.21316235210601
OPENEYE_Name	~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]tetradecanamide
SMILES	C1(=O)C(CCO1)NC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChI	1/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h16H,2-15H2,1H3,(H,19,20)/t16-/m0/s1
AuxInfo	1/1/N:6,8,10,12,14,16,18,17,15,13,11,9,7,3,4,5,2,1,19,21,20,22/F:m/rA:55cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;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;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;-.2821,-15.2576,0;-1.526,-3.3223,0;-.3857,-14.263,0;-1.4223,-4.3169,0;-.4894,-13.2684,0;-1.3187,-5.3115,0;-.593,-12.2738,0;-1.215,-6.3061,0;-.6967,-11.2792,0;-1.1113,-7.3007,0;-.8004,-10.2846,0;-1.0077,-8.2953,0;-.904,-9.2899,0;-.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;-.7794,-15.3094,0;.2152,-15.2058,0;-.2302,-15.7549,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;.1116,-14.2112,0;-.883,-14.3148,0;-1.9196,-4.3687,0;-.925,-4.265,0;.0079,-13.2166,0;-.9867,-13.3202,0;-1.816,-5.3633,0;-.8213,-5.2597,0;-.0957,-12.222,0;-1.0903,-12.3256,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;-.1994,-11.2273,0;-1.194,-11.331,0;-1.6086,-7.3525,0;-.614,-7.2489,0;-.3031,-10.2327,0;-1.2977,-10.3364,0;-1.505,-8.3472,0;-.5104,-8.2435,0;-.4067,-9.2381,0;-1.4013,-9.3418,0;-.3635,-1.9443,0;
Duplicates	ChEBI181696_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181696_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181696_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181696_s0.sdf