CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190109_t0 (104201)

Formula C₂₀H₃₃NO₄

MW 351.49

InChIKey UKVJHGAETBFGBY-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.2453

PSA 72.47

MR 100.153

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.43853

PM7_Total_Energy_ev -4270.74803

PM7_Electronic_Energy_ev -31347.44934

PM7_Dipole_Debye 2.69412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 441.57

PM7_COSMO_Volue_cubic_ang 472.67

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.843

PM7_Global_Hardness_ev 4.9215

PM7_Global_Softness_ev 0.203190084323885

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.230375

PM7_Electrophilicity_ev 2.2907906380168646

OPENEYE_Name (~{Z})-3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexadec-11-enamide

SMILES C1(=O)C(CCO1)NC(=O)CC(=O)CCCCCCCC=CCCCC

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O

InChI 1/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,18H,2-4,7-16H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,18H,2-4,7-16H2,1H3,(H,21,23)/b6-5-/t18-/m0/s1

AuxInfo 1/1/N:9,14,15,10,2,3,11,16,18,20,19,17,13,6,7,12,4,8,5,1,21,23,24,22,25/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;s4s5;s4;s9;s10s14;s11;s13;s16;s17;s18s19;s5s8;d1;d4;d5;s1s7;s2;s3;s6;s6;s7;s7;s8;s9;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;7.6318,-7.6463,0;7.5282,-6.6517,0;.2227,-3.3914,0;.0153,-1.4021,0;;.3118,.9518,0;-1.0015,0,0;4.3937,-9.9946,0;6.8223,-8.2333,0;6.615,-6.2441,0;.119,-2.3968,0;1.1359,-3.7989,0;5.2032,-9.4075,0;6.0128,-8.8204,0;5.7018,-5.8366,0;2.049,-4.2064,0;4.7886,-5.4291,0;2.9622,-4.614,0;3.8754,-5.0215,0;-.8978,-.9946,0;-2.2592,1.2604,0;-.5869,-3.9785,0;.8249,-.8151,0;-.5007,1.5426,0;8.0884,-7.85,0;7.9329,-6.3581,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;4.1002,-9.5898,0;4.6873,-10.3993,0;3.989,-10.2881,0;6.5288,-7.8286,0;7.1158,-8.6381,0;6.4112,-6.7007,0;6.8188,-5.7875,0;-.3783,-2.4486,0;.6163,-2.3449,0;1.3396,-3.3423,0;.9321,-4.2555,0;5.4968,-9.8123,0;4.9097,-9.0027,0;5.7192,-8.4157,0;6.3063,-9.2252,0;5.498,-6.2932,0;5.9056,-5.38,0;2.2528,-3.7499,0;1.8453,-4.663,0;4.5848,-5.8856,0;4.9924,-4.9725,0;3.166,-4.1574,0;2.7585,-5.0706,0;3.6717,-5.4781,0;4.0792,-4.5649,0;-1.3026,-1.2882,0;

Duplicates ChEBI190109_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t0.sdf

Formula	C₂₀H₃₃NO₄
MW	351.49
InChIKey	UKVJHGAETBFGBY-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.2453
PSA	72.47
MR	100.153
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.43853
PM7_Total_Energy_ev	-4270.74803
PM7_Electronic_Energy_ev	-31347.44934
PM7_Dipole_Debye	2.69412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	441.57
PM7_COSMO_Volue_cubic_ang	472.67
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.843
PM7_Global_Hardness_ev	4.9215
PM7_Global_Softness_ev	0.203190084323885
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.230375
PM7_Electrophilicity_ev	2.2907906380168646
OPENEYE_Name	(~{Z})-3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexadec-11-enamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI	1/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,18H,2-4,7-16H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,18H,2-4,7-16H2,1H3,(H,21,23)/b6-5-/t18-/m0/s1
AuxInfo	1/1/N:9,14,15,10,2,3,11,16,18,20,19,17,13,6,7,12,4,8,5,1,21,23,24,22,25/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;s4s5;s4;s9;s10s14;s11;s13;s16;s17;s18s19;s5s8;d1;d4;d5;s1s7;s2;s3;s6;s6;s7;s7;s8;s9;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;7.6318,-7.6463,0;7.5282,-6.6517,0;.2227,-3.3914,0;.0153,-1.4021,0;;.3118,.9518,0;-1.0015,0,0;4.3937,-9.9946,0;6.8223,-8.2333,0;6.615,-6.2441,0;.119,-2.3968,0;1.1359,-3.7989,0;5.2032,-9.4075,0;6.0128,-8.8204,0;5.7018,-5.8366,0;2.049,-4.2064,0;4.7886,-5.4291,0;2.9622,-4.614,0;3.8754,-5.0215,0;-.8978,-.9946,0;-2.2592,1.2604,0;-.5869,-3.9785,0;.8249,-.8151,0;-.5007,1.5426,0;8.0884,-7.85,0;7.9329,-6.3581,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;4.1002,-9.5898,0;4.6873,-10.3993,0;3.989,-10.2881,0;6.5288,-7.8286,0;7.1158,-8.6381,0;6.4112,-6.7007,0;6.8188,-5.7875,0;-.3783,-2.4486,0;.6163,-2.3449,0;1.3396,-3.3423,0;.9321,-4.2555,0;5.4968,-9.8123,0;4.9097,-9.0027,0;5.7192,-8.4157,0;6.3063,-9.2252,0;5.498,-6.2932,0;5.9056,-5.38,0;2.2528,-3.7499,0;1.8453,-4.663,0;4.5848,-5.8856,0;4.9924,-4.9725,0;3.166,-4.1574,0;2.7585,-5.0706,0;3.6717,-5.4781,0;4.0792,-4.5649,0;-1.3026,-1.2882,0;
Duplicates	ChEBI190109_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t0.sdf