CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29638_s0 (8743)

Formula C₁₈H₃₁NO₄

MW 325.45

InChIKey GFSFGXWHLLUVRK-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.2569

PSA 75.63

MR 91.5005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.9695

PM7_Total_Energy_ev -3998.13024

PM7_Electronic_Energy_ev -29202.35418

PM7_Dipole_Debye 3.63952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev 0.568

PM7_COSMO_Area_square_ang 405.07

PM7_COSMO_Volue_cubic_ang 436.66

PM7_Electron_Affinity_ev -0.568

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 10.419

PM7_Global_Hardness_ev 5.2095

PM7_Global_Softness_ev 0.1919570016316345

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.302375

PM7_Electrophilicity_ev 2.0677149678472024

OPENEYE_Name (~{Z},3~{R})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]tetradec-7-enamide

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

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

InChI 1/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7-/t15-,16+/m1/s1

AuxInfo 1/1/N:8,12,15,16,13,9,2,3,10,14,17,5,6,11,18,7,4,1,19,23,21,20,22/F:m/rA:54cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s5;s1s5;;s2;s3;s4;s8;s9;s10;s12;s13s15;s14;s11s17;s4s7;d1;d4;s1s6;s18;s2;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;/rC:-1.308,.9518,0;-.0945,-8.7029,0;-1.0077,-8.2953,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;.5275,-14.6705,0;.0092,-9.6975,0;-1.1113,-7.3007,0;-1.526,-3.3223,0;.4238,-13.6759,0;.1128,-10.6921,0;-1.215,-6.3061,0;.3201,-12.6813,0;.2165,-11.6867,0;-1.3187,-5.3115,0;-1.4223,-4.3169,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;-2.4169,-4.4205,0;.3103,-8.4093,0;-1.4124,-8.5889,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.0302,-14.7224,0;1.0248,-14.6187,0;.5793,-15.1678,0;-.4881,-9.7493,0;.5065,-9.6456,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;.9211,-13.6241,0;-.0735,-13.7278,0;-.3845,-10.7439,0;.6101,-10.6403,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;.8175,-12.6295,0;-.1772,-12.7331,0;-.2808,-11.7385,0;.7138,-11.6349,0;-.8213,-5.2597,0;-1.816,-5.3633,0;-.925,-4.265,0;-.3635,-1.9443,0;-2.7105,-4.0158,0;

Duplicates ChEBI29638_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29638_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29638_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29638_s0.sdf

Formula	C₁₈H₃₁NO₄
MW	325.45
InChIKey	GFSFGXWHLLUVRK-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.2569
PSA	75.63
MR	91.5005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.9695
PM7_Total_Energy_ev	-3998.13024
PM7_Electronic_Energy_ev	-29202.35418
PM7_Dipole_Debye	3.63952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	0.568
PM7_COSMO_Area_square_ang	405.07
PM7_COSMO_Volue_cubic_ang	436.66
PM7_Electron_Affinity_ev	-0.568
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	10.419
PM7_Global_Hardness_ev	5.2095
PM7_Global_Softness_ev	0.1919570016316345
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.302375
PM7_Electrophilicity_ev	2.0677149678472024
OPENEYE_Name	(~{Z},3~{R})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]tetradec-7-enamide
SMILES	C1(=O)C(CCO1)NC(=O)CC(CCCC=CCCCCCC)O
Canonical_SMILES	CCCCCC/C=CCCC[C@H](CC(=O)N[C@H]1CCOC1=O)O
InChI	1/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7-/t15-,16+/m1/s1
AuxInfo	1/1/N:8,12,15,16,13,9,2,3,10,14,17,5,6,11,18,7,4,1,19,23,21,20,22/F:m/rA:54cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s5;s1s5;;s2;s3;s4;s8;s9;s10;s12;s13s15;s14;s11s17;s4s7;d1;d4;s1s6;s18;s2;s3;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;/rC:-1.308,.9518,0;-.0945,-8.7029,0;-1.0077,-8.2953,0;-1.6296,-2.3277,0;;.3118,.9518,0;-1.0015,0,0;.5275,-14.6705,0;.0092,-9.6975,0;-1.1113,-7.3007,0;-1.526,-3.3223,0;.4238,-13.6759,0;.1128,-10.6921,0;-1.215,-6.3061,0;.3201,-12.6813,0;.2165,-11.6867,0;-1.3187,-5.3115,0;-1.4223,-4.3169,0;-.8201,-1.7406,0;-2.2592,1.2604,0;-2.5428,-1.9201,0;-.5007,1.5426,0;-2.4169,-4.4205,0;.3103,-8.4093,0;-1.4124,-8.5889,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;.0302,-14.7224,0;1.0248,-14.6187,0;.5793,-15.1678,0;-.4881,-9.7493,0;.5065,-9.6456,0;-.614,-7.2489,0;-1.6086,-7.3525,0;-2.0233,-3.3741,0;-1.0287,-3.2704,0;.9211,-13.6241,0;-.0735,-13.7278,0;-.3845,-10.7439,0;.6101,-10.6403,0;-.7177,-6.2543,0;-1.7123,-6.3579,0;.8175,-12.6295,0;-.1772,-12.7331,0;-.2808,-11.7385,0;.7138,-11.6349,0;-.8213,-5.2597,0;-1.816,-5.3633,0;-.925,-4.265,0;-.3635,-1.9443,0;-2.7105,-4.0158,0;
Duplicates	ChEBI29638_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29638_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29638_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29638_s0.sdf