CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45815 (13562)

Formula C₂₆H₅₁NO₃

MW 425.69

InChIKey APDLCSPGWPLYEQ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 25

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.79

logP 6.8331

PSA 69.56

MR 131.947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.35134

PM7_Total_Energy_ev -4956.75335

PM7_Electronic_Energy_ev -46014.13919

PM7_Dipole_Debye 4.0159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev 0.577

PM7_COSMO_Area_square_ang 535.87

PM7_COSMO_Volue_cubic_ang 635.79

PM7_Electron_Affinity_ev -0.577

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 10.266

PM7_Global_Hardness_ev 5.133

PM7_Global_Softness_ev 0.1948178453146308

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -1.28325

PM7_Electrophilicity_ev 2.021930255211377

OPENEYE_Name ~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]octanamide

SMILES C(=CC(C(CO)NC(=O)CCCCCCC)O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC)CO)O

InChI 1/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/b21-19+/t24-,25+/m0/s1

AuxInfo 1/1/N:5,4,9,8,13,12,17,16,19,21,23,22,20,18,14,10,15,6,1,11,2,7,24,26,25,3,27,29,30,28/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13;s14;s17;s18;s19;s20;s21s22;;s2;s24s25;s3s26;d3;s24;s25;s1;s2;s4;s4;s4;s5;s5;s5;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;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s30;/rC:;-.5,-.866,0;-3.366,-2.366,0;-3.366,-9.366,0;-6.5,11.2583,0;-.5,.866,0;-3.366,-3.366,0;-3.366,-8.366,0;-6,10.3923,0;-1,1.7321,0;-3.366,-4.366,0;-3.366,-7.366,0;-5.5,9.5263,0;-1.5,2.5981,0;-3.366,-5.366,0;-3.366,-6.366,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;-4.2321,-1.866,0;-4.5,-.866,0;-1.5,.134,0;.5,0,0;-.25,-1.299,0;-3.866,-9.366,0;-2.866,-9.366,0;-3.366,-9.866,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-3.866,-3.366,0;-2.866,-3.366,0;-2.866,-8.366,0;-3.866,-8.366,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-3.866,-4.366,0;-2.866,-4.366,0;-2.866,-7.366,0;-3.866,-7.366,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.866,-5.366,0;-2.866,-5.366,0;-2.866,-6.366,0;-3.866,-6.366,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.5,-.366,0;-3.5,-1.366,0;-1.5,-1.366,0;-2.5,-.366,0;-2.067,-2.116,0;-4.75,-.433,0;-1.933,.384,0;

Duplicates ChEBI45815;ChEBI183821

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45815.sdf

Formula	C₂₆H₅₁NO₃
MW	425.69
InChIKey	APDLCSPGWPLYEQ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	25
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.79
logP	6.8331
PSA	69.56
MR	131.947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.35134
PM7_Total_Energy_ev	-4956.75335
PM7_Electronic_Energy_ev	-46014.13919
PM7_Dipole_Debye	4.0159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	0.577
PM7_COSMO_Area_square_ang	535.87
PM7_COSMO_Volue_cubic_ang	635.79
PM7_Electron_Affinity_ev	-0.577
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	10.266
PM7_Global_Hardness_ev	5.133
PM7_Global_Softness_ev	0.1948178453146308
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-1.28325
PM7_Electrophilicity_ev	2.021930255211377
OPENEYE_Name	~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]octanamide
SMILES	C(=CC(C(CO)NC(=O)CCCCCCC)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC)CO)O
InChI	1/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/b21-19+/t24-,25+/m0/s1
AuxInfo	1/1/N:5,4,9,8,13,12,17,16,19,21,23,22,20,18,14,10,15,6,1,11,2,7,24,26,25,3,27,29,30,28/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s15;s13;s14;s17;s18;s19;s20;s21s22;;s2;s24s25;s3s26;d3;s24;s25;s1;s2;s4;s4;s4;s5;s5;s5;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;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s30;/rC:;-.5,-.866,0;-3.366,-2.366,0;-3.366,-9.366,0;-6.5,11.2583,0;-.5,.866,0;-3.366,-3.366,0;-3.366,-8.366,0;-6,10.3923,0;-1,1.7321,0;-3.366,-4.366,0;-3.366,-7.366,0;-5.5,9.5263,0;-1.5,2.5981,0;-3.366,-5.366,0;-3.366,-6.366,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;-4.2321,-1.866,0;-4.5,-.866,0;-1.5,.134,0;.5,0,0;-.25,-1.299,0;-3.866,-9.366,0;-2.866,-9.366,0;-3.366,-9.866,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-3.866,-3.366,0;-2.866,-3.366,0;-2.866,-8.366,0;-3.866,-8.366,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-3.866,-4.366,0;-2.866,-4.366,0;-2.866,-7.366,0;-3.866,-7.366,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.866,-5.366,0;-2.866,-5.366,0;-2.866,-6.366,0;-3.866,-6.366,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.5,-.366,0;-3.5,-1.366,0;-1.5,-1.366,0;-2.5,-.366,0;-2.067,-2.116,0;-4.75,-.433,0;-1.933,.384,0;
Duplicates	ChEBI45815;ChEBI183821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45815.sdf