CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185542_t0 (100166)

Formula C₂₀H₃₃NO₄

MW 351.49

InChIKey NNIVINPZTHXZNK-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 -197.9878

PM7_Total_Energy_ev -4270.55028

PM7_Electronic_Energy_ev -36400.78262

PM7_Dipole_Debye 2.05008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev 0.382

PM7_COSMO_Area_square_ang 384.15

PM7_COSMO_Volue_cubic_ang 487.73

PM7_Electron_Affinity_ev -0.382

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 10.069

PM7_Global_Hardness_ev 5.0345

PM7_Global_Softness_ev 0.1986294567484358

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.258625

PM7_Electrophilicity_ev 2.1497424024232794

OPENEYE_Name (~{Z})-3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexadec-9-enamide

SMILES C1(=O)C(CCO1)NC(=O)CC(=O)CCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCC(=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/h7-8,18H,2-6,9-16H2,1H3,(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/h7-8,18H,2-6,9-16H2,1H3,(H,21,23)/b8-7-/t18-/m0/s1

AuxInfo 1/1/N:9,14,18,20,16,11,3,2,10,15,19,17,13,6,7,12,4,8,5,1,21,23,24,22,25/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;s4s5;s4;s9;s10;s11;s13;s14;s15s17;s16s18;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;5.7795,-6.5825,0;5.8832,-7.5772,0;.3004,-4.1373,0;.0931,-2.1481,0;;.3118,.9518,0;-1.0015,0,0;1.026,-11.0996,0;4.8664,-6.175,0;5.0737,-8.1642,0;.1968,-3.1427,0;1.2136,-4.5449,0;1.8356,-10.5126,0;3.9532,-5.7675,0;4.2641,-8.7513,0;2.1268,-4.9524,0;2.6451,-9.9255,0;3.04,-5.3599,0;3.4546,-9.3384,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-.5091,-4.7244,0;.9026,-1.561,0;-.5007,1.5426,0;6.1843,-6.289,0;6.3398,-7.7809,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.3196,-11.5044,0;.7325,-10.6949,0;.6213,-11.3932,0;4.6626,-6.6316,0;5.0701,-5.7184,0;5.3672,-8.569,0;4.7801,-7.7595,0;-.3006,-3.1946,0;.6941,-3.0909,0;1.4174,-4.0883,0;1.0098,-5.0015,0;1.542,-10.1078,0;2.1291,-10.9173,0;3.7494,-6.2241,0;4.1569,-5.3109,0;4.5577,-9.1561,0;3.9706,-8.3466,0;2.3306,-4.4958,0;1.923,-5.409,0;2.3515,-9.5207,0;2.9386,-10.3302,0;2.8362,-5.8165,0;3.2437,-4.9033,0;3.7482,-9.7432,0;3.1611,-8.9336,0;-1.2249,-2.0341,0;

Duplicates ChEBI185542_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t0.sdf

Formula	C₂₀H₃₃NO₄
MW	351.49
InChIKey	NNIVINPZTHXZNK-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	-197.9878
PM7_Total_Energy_ev	-4270.55028
PM7_Electronic_Energy_ev	-36400.78262
PM7_Dipole_Debye	2.05008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	0.382
PM7_COSMO_Area_square_ang	384.15
PM7_COSMO_Volue_cubic_ang	487.73
PM7_Electron_Affinity_ev	-0.382
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	10.069
PM7_Global_Hardness_ev	5.0345
PM7_Global_Softness_ev	0.1986294567484358
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.258625
PM7_Electrophilicity_ev	2.1497424024232794
OPENEYE_Name	(~{Z})-3-oxo-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexadec-9-enamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(=O)CCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCC(=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/h7-8,18H,2-6,9-16H2,1H3,(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/h7-8,18H,2-6,9-16H2,1H3,(H,21,23)/b8-7-/t18-/m0/s1
AuxInfo	1/1/N:9,14,18,20,16,11,3,2,10,15,19,17,13,6,7,12,4,8,5,1,21,23,24,22,25/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;s4s5;s4;s9;s10;s11;s13;s14;s15s17;s16s18;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;5.7795,-6.5825,0;5.8832,-7.5772,0;.3004,-4.1373,0;.0931,-2.1481,0;;.3118,.9518,0;-1.0015,0,0;1.026,-11.0996,0;4.8664,-6.175,0;5.0737,-8.1642,0;.1968,-3.1427,0;1.2136,-4.5449,0;1.8356,-10.5126,0;3.9532,-5.7675,0;4.2641,-8.7513,0;2.1268,-4.9524,0;2.6451,-9.9255,0;3.04,-5.3599,0;3.4546,-9.3384,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-.5091,-4.7244,0;.9026,-1.561,0;-.5007,1.5426,0;6.1843,-6.289,0;6.3398,-7.7809,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;1.3196,-11.5044,0;.7325,-10.6949,0;.6213,-11.3932,0;4.6626,-6.6316,0;5.0701,-5.7184,0;5.3672,-8.569,0;4.7801,-7.7595,0;-.3006,-3.1946,0;.6941,-3.0909,0;1.4174,-4.0883,0;1.0098,-5.0015,0;1.542,-10.1078,0;2.1291,-10.9173,0;3.7494,-6.2241,0;4.1569,-5.3109,0;4.5577,-9.1561,0;3.9706,-8.3466,0;2.3306,-4.4958,0;1.923,-5.409,0;2.3515,-9.5207,0;2.9386,-10.3302,0;2.8362,-5.8165,0;3.2437,-4.9033,0;3.7482,-9.7432,0;3.1611,-8.9336,0;-1.2249,-2.0341,0;
Duplicates	ChEBI185542_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t0.sdf