CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31814_s0 (9804)

Formula C₂₆H₄₁NO

MW 383.62

InChIKey RWIUTHWKQHRQNP-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 17

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.96

logP 8.0682

PSA 29.1

MR 124.795

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.65558

PM7_Total_Energy_ev -4229.48623

PM7_Electronic_Energy_ev -41684.76114

PM7_Dipole_Debye 3.8986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 423.83

PM7_COSMO_Volue_cubic_ang 580.48

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 9.564

PM7_Global_Hardness_ev 4.782

PM7_Global_Softness_ev 0.20911752404851527

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.1955

PM7_Electrophilicity_ev 2.4574554579673777

OPENEYE_Name (9~{Z},12~{Z})-~{N}-[(1~{R})-1-phenylethyl]octadeca-9,12-dienamide

SMILES c1ccc(cc1)C(C)NC(=O)CCCCCCCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)N[C@@H](c1ccccc1)C

InChI 1/C26H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28)/b8-7-,11-10-/t24-/m1/s1

AuxInfo 1/1/N:12,13,18,22,19,15,9,7,14,8,10,16,20,23,25,24,1,2,3,21,4,5,17,26,6,11,27,28/E:(18,19)(21,22)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;s7s8;s9;s10;s11;s12;s15;s16;s17;s18s19;s20;s21;s23s24;s6s13;s11s26;d11;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s12;s13;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;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-12,3.0104,0;-10,3.0104,0;-12.5,2.1444,0;-9.5,3.8764,0;-1.5,3.8764,0;-17.5,2.1444,0;0,4.0104,0;-11,3.0104,0;-13.5,2.1444,0;-8.5,3.8764,0;-2.5,3.8764,0;-16.5,2.1444,0;-14.5,2.1444,0;-7.5,3.8764,0;-3.5,3.8764,0;-15.5,2.1444,0;-6.5,3.8764,0;-4.5,3.8764,0;-5.5,3.8764,0;0,3.0104,0;-1,3.0104,0;-1,4.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.25,3.4434,0;-9.75,2.5774,0;-12.25,1.7114,0;-9.75,4.3094,0;-17.5,2.6444,0;-17.5,1.6444,0;-18,2.1444,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-11,2.5104,0;-11,3.5104,0;-13.5,2.6444,0;-13.5,1.6444,0;-8.5,3.3764,0;-8.5,4.3764,0;-2.5,4.3764,0;-2.5,3.3764,0;-16.5,1.6444,0;-16.5,2.6444,0;-14.5,2.6444,0;-14.5,1.6444,0;-7.5,3.3764,0;-7.5,4.3764,0;-3.5,4.3764,0;-3.5,3.3764,0;-15.5,1.6444,0;-15.5,2.6444,0;-6.5,3.3764,0;-6.5,4.3764,0;-4.5,4.3764,0;-4.5,3.3764,0;-5.5,3.3764,0;-5.5,4.3764,0;.5,3.0104,0;-1.25,2.5774,0;

Duplicates ChEBI31814_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31814_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31814_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31814_s0.sdf

Formula	C₂₆H₄₁NO
MW	383.62
InChIKey	RWIUTHWKQHRQNP-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	17
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.96
logP	8.0682
PSA	29.1
MR	124.795
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.65558
PM7_Total_Energy_ev	-4229.48623
PM7_Electronic_Energy_ev	-41684.76114
PM7_Dipole_Debye	3.8986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	423.83
PM7_COSMO_Volue_cubic_ang	580.48
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	9.564
PM7_Global_Hardness_ev	4.782
PM7_Global_Softness_ev	0.20911752404851527
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.1955
PM7_Electrophilicity_ev	2.4574554579673777
OPENEYE_Name	(9~{Z},12~{Z})-~{N}-[(1~{R})-1-phenylethyl]octadeca-9,12-dienamide
SMILES	c1ccc(cc1)C(C)NC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)N[C@@H](c1ccccc1)C
InChI	1/C26H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28)/b8-7-,11-10-/t24-/m1/s1
AuxInfo	1/1/N:12,13,18,22,19,15,9,7,14,8,10,16,20,23,25,24,1,2,3,21,4,5,17,26,6,11,27,28/E:(18,19)(21,22)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;;s7s8;s9;s10;s11;s12;s15;s16;s17;s18s19;s20;s21;s23s24;s6s13;s11s26;d11;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s12;s13;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;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-12,3.0104,0;-10,3.0104,0;-12.5,2.1444,0;-9.5,3.8764,0;-1.5,3.8764,0;-17.5,2.1444,0;0,4.0104,0;-11,3.0104,0;-13.5,2.1444,0;-8.5,3.8764,0;-2.5,3.8764,0;-16.5,2.1444,0;-14.5,2.1444,0;-7.5,3.8764,0;-3.5,3.8764,0;-15.5,2.1444,0;-6.5,3.8764,0;-4.5,3.8764,0;-5.5,3.8764,0;0,3.0104,0;-1,3.0104,0;-1,4.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.25,3.4434,0;-9.75,2.5774,0;-12.25,1.7114,0;-9.75,4.3094,0;-17.5,2.6444,0;-17.5,1.6444,0;-18,2.1444,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-11,2.5104,0;-11,3.5104,0;-13.5,2.6444,0;-13.5,1.6444,0;-8.5,3.3764,0;-8.5,4.3764,0;-2.5,4.3764,0;-2.5,3.3764,0;-16.5,1.6444,0;-16.5,2.6444,0;-14.5,2.6444,0;-14.5,1.6444,0;-7.5,3.3764,0;-7.5,4.3764,0;-3.5,4.3764,0;-3.5,3.3764,0;-15.5,1.6444,0;-15.5,2.6444,0;-6.5,3.3764,0;-6.5,4.3764,0;-4.5,4.3764,0;-4.5,3.3764,0;-5.5,3.3764,0;-5.5,4.3764,0;.5,3.0104,0;-1.25,2.5774,0;
Duplicates	ChEBI31814_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31814_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31814_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31814_s0.sdf