CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190026 (104122)

Formula C₂₀H₃₇NO₃

MW 339.52

InChIKey QJIXVOQAEZMUIH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 15

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 6.11

logP 5.2903

PSA 55.4

MR 100.427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.78046

PM7_Total_Energy_ev -4030.42732

PM7_Electronic_Energy_ev -29307.87309

PM7_Dipole_Debye 1.97142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.193

PM7_LUMO_Energy_ev 0.398

PM7_COSMO_Area_square_ang 449.35

PM7_COSMO_Volue_cubic_ang 473.32

PM7_Electron_Affinity_ev -0.398

PM7_Ionization_Energy_ev 10.193

PM7_Energy_Gap_ev 10.591

PM7_Global_Hardness_ev 5.2955

PM7_Global_Softness_ev 0.18883958077613067

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.323875

PM7_Electrophilicity_ev 2.264706472476631

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

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

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

InChI 1/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18-16-17-24-20(18)23/h18H,2-17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18-16-17-24-20(18)23/h18H,2-17H2,1H3,(H,21,22)/t18-/m0/s1

AuxInfo 1/1/N:6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,3,4,5,2,1,21,23,22,24/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;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;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;12.3986,-1.871,0;-1.526,-3.3223,0;11.404,-1.9747,0;-.5314,-3.2186,0;10.4094,-2.0784,0;.4633,-3.1149,0;9.4148,-2.182,0;1.4579,-3.0113,0;8.4202,-2.2857,0;2.4525,-2.9076,0;7.4255,-2.3893,0;3.4471,-2.804,0;6.4309,-2.493,0;4.4417,-2.7003,0;5.4363,-2.5967,0;-.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;12.4504,-2.3684,0;12.3468,-1.3737,0;12.8959,-1.8192,0;-1.4741,-3.8196,0;-2.0233,-3.3741,0;11.3522,-1.4774,0;11.4558,-2.472,0;-.4795,-3.7159,0;-.5832,-2.7213,0;10.3576,-1.5811,0;10.4612,-2.5757,0;.5151,-3.6123,0;.4114,-2.6176,0;9.3629,-1.6847,0;9.4666,-2.6793,0;1.5097,-3.5086,0;1.406,-2.514,0;8.3683,-1.7884,0;8.472,-2.783,0;2.5043,-3.4049,0;2.4007,-2.4103,0;7.3737,-1.892,0;7.4774,-2.8866,0;3.4989,-3.3013,0;3.3953,-2.3067,0;6.3791,-1.9957,0;6.4828,-2.9903,0;4.4935,-3.1976,0;4.3899,-2.203,0;5.3845,-2.0993,0;5.4882,-3.094,0;-.3635,-1.9443,0;

Duplicates ChEBI190026

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190026.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190026.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190026.sdf

Formula	C₂₀H₃₇NO₃
MW	339.52
InChIKey	QJIXVOQAEZMUIH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	15
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	6.11
logP	5.2903
PSA	55.4
MR	100.427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.78046
PM7_Total_Energy_ev	-4030.42732
PM7_Electronic_Energy_ev	-29307.87309
PM7_Dipole_Debye	1.97142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.193
PM7_LUMO_Energy_ev	0.398
PM7_COSMO_Area_square_ang	449.35
PM7_COSMO_Volue_cubic_ang	473.32
PM7_Electron_Affinity_ev	-0.398
PM7_Ionization_Energy_ev	10.193
PM7_Energy_Gap_ev	10.591
PM7_Global_Hardness_ev	5.2955
PM7_Global_Softness_ev	0.18883958077613067
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.323875
PM7_Electrophilicity_ev	2.264706472476631
OPENEYE_Name	~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexadecanamide
SMILES	C1(=O)C(CCO1)NC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChI	1/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18-16-17-24-20(18)23/h18H,2-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18-16-17-24-20(18)23/h18H,2-17H2,1H3,(H,21,22)/t18-/m0/s1
AuxInfo	1/1/N:6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,3,4,5,2,1,21,23,22,24/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;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;/rC:-1.308,.9518,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;12.3986,-1.871,0;-1.526,-3.3223,0;11.404,-1.9747,0;-.5314,-3.2186,0;10.4094,-2.0784,0;.4633,-3.1149,0;9.4148,-2.182,0;1.4579,-3.0113,0;8.4202,-2.2857,0;2.4525,-2.9076,0;7.4255,-2.3893,0;3.4471,-2.804,0;6.4309,-2.493,0;4.4417,-2.7003,0;5.4363,-2.5967,0;-.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;12.4504,-2.3684,0;12.3468,-1.3737,0;12.8959,-1.8192,0;-1.4741,-3.8196,0;-2.0233,-3.3741,0;11.3522,-1.4774,0;11.4558,-2.472,0;-.4795,-3.7159,0;-.5832,-2.7213,0;10.3576,-1.5811,0;10.4612,-2.5757,0;.5151,-3.6123,0;.4114,-2.6176,0;9.3629,-1.6847,0;9.4666,-2.6793,0;1.5097,-3.5086,0;1.406,-2.514,0;8.3683,-1.7884,0;8.472,-2.783,0;2.5043,-3.4049,0;2.4007,-2.4103,0;7.3737,-1.892,0;7.4774,-2.8866,0;3.4989,-3.3013,0;3.3953,-2.3067,0;6.3791,-1.9957,0;6.4828,-2.9903,0;4.4935,-3.1976,0;4.3899,-2.203,0;5.3845,-2.0993,0;5.4882,-3.094,0;-.3635,-1.9443,0;
Duplicates	ChEBI190026
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190026.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190026.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190026.sdf