CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188044 (102409)

Formula C₂₆H₄₁NO₄

MW 431.61

InChIKey MNBBBIJBVPWYSD-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 5.5985

PSA 67.93

MR 126.856

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.49508

PM7_Total_Energy_ev -5113.39164

PM7_Electronic_Energy_ev -51395.61023

PM7_Dipole_Debye 7.19012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 435.02

PM7_COSMO_Volue_cubic_ang 609.86

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 9.448

PM7_Global_Hardness_ev 4.724

PM7_Global_Softness_ev 0.21168501270110077

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.181

PM7_Electrophilicity_ev 2.355005186282811

OPENEYE_Name (~{E},7~{S})-7-methoxy-~{N}-[3-[(1~{R},6~{R})-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-enyl]tetradec-4-enamide

SMILES C1=C(C(=O)C2(C(C1)O2)C(=C)CCNC(=O)CCC=CCC(CCCCCCC)OC)C

Canonical_SMILES CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@@]12O[C@@H]1CC=C(C2=O)C)OC

InChI 1/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/b11-9+/t22-,23+,26+/m0/s1

AuxInfo 1/1/N:13,12,4,14,19,20,21,22,5,23,6,15,24,16,18,1,9,17,25,2,7,26,10,8,3,11,27,29,28,31,30/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;w5;d4;;s1;s9;s3s7s10;s2;;;s5;s6;s7;s8s15;s13;s19;s20;s21;s22;s23;s17;s16s24;s8s25;d3;d8;s10s11;s14s26;s1;s4;s4;s5;s6;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;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:;0,-1.0052,0;.8675,-1.5027,0;2.1111,-3.3823,0;8.1107,-2.6476,0;8.977,-3.1472,0;2.6107,-2.5161,0;6.1103,-1.6485,0;.8675,.5077,0;1.735,0,0;1.735,-1.0009,0;-.8653,-1.5065,0;8.981,-12.1472,0;6.9779,-5.1481,0;8.1103,-1.6476,0;8.9774,-4.1472,0;3.6107,-2.5156,0;7.1103,-1.648,0;8.9806,-11.1472,0;8.9801,-10.1472,0;8.9797,-9.1472,0;8.9792,-8.1472,0;8.9788,-7.1472,0;8.9783,-6.1472,0;4.6107,-2.5152,0;8.9779,-5.1472,0;5.6107,-2.5147,0;.8694,-2.5027,0;5.6099,-.7827,0;2.6018,-.5004,0;7.9779,-5.1476,0;-.4337,.2487,0;2.3613,-3.8152,0;1.6111,-3.3825,0;7.6778,-2.8978,0;9.4099,-2.897,0;.5454,.8901,0;1.1896,.8901,0;1.9863,.4323,0;-.6147,-1.9391,0;-1.1159,-1.0738,0;-1.2979,-1.7571,0;8.481,-12.1474,0;9.481,-12.147,0;8.9812,-12.6472,0;6.9777,-4.6481,0;6.9781,-5.6481,0;6.4779,-5.1483,0;8.1101,-1.1476,0;8.6103,-1.6473,0;8.4774,-4.1474,0;9.4774,-4.147,0;3.6105,-2.0156,0;3.6109,-3.0156,0;7.1101,-1.148,0;7.1105,-2.148,0;9.4806,-11.147,0;8.4806,-11.1474,0;9.4801,-10.147,0;8.4801,-10.1474,0;9.4797,-9.147,0;8.4797,-9.1474,0;9.4792,-8.147,0;8.4792,-8.1474,0;9.4788,-7.147,0;8.4788,-7.1474,0;9.4783,-6.147,0;8.4783,-6.1474,0;4.6105,-2.0152,0;4.6109,-3.0152,0;9.4779,-5.147,0;5.8609,-2.9476,0;

Duplicates ChEBI188044

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188044.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188044.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188044.sdf

Formula	C₂₆H₄₁NO₄
MW	431.61
InChIKey	MNBBBIJBVPWYSD-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	5.5985
PSA	67.93
MR	126.856
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.49508
PM7_Total_Energy_ev	-5113.39164
PM7_Electronic_Energy_ev	-51395.61023
PM7_Dipole_Debye	7.19012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	435.02
PM7_COSMO_Volue_cubic_ang	609.86
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	9.448
PM7_Global_Hardness_ev	4.724
PM7_Global_Softness_ev	0.21168501270110077
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.181
PM7_Electrophilicity_ev	2.355005186282811
OPENEYE_Name	(~{E},7~{S})-7-methoxy-~{N}-[3-[(1~{R},6~{R})-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-enyl]tetradec-4-enamide
SMILES	C1=C(C(=O)C2(C(C1)O2)C(=C)CCNC(=O)CCC=CCC(CCCCCCC)OC)C
Canonical_SMILES	CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@@]12O[C@@H]1CC=C(C2=O)C)OC
InChI	1/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/b11-9+/t22-,23+,26+/m0/s1
AuxInfo	1/1/N:13,12,4,14,19,20,21,22,5,23,6,15,24,16,18,1,9,17,25,2,7,26,10,8,3,11,27,29,28,31,30/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;w5;d4;;s1;s9;s3s7s10;s2;;;s5;s6;s7;s8s15;s13;s19;s20;s21;s22;s23;s17;s16s24;s8s25;d3;d8;s10s11;s14s26;s1;s4;s4;s5;s6;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;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:;0,-1.0052,0;.8675,-1.5027,0;2.1111,-3.3823,0;8.1107,-2.6476,0;8.977,-3.1472,0;2.6107,-2.5161,0;6.1103,-1.6485,0;.8675,.5077,0;1.735,0,0;1.735,-1.0009,0;-.8653,-1.5065,0;8.981,-12.1472,0;6.9779,-5.1481,0;8.1103,-1.6476,0;8.9774,-4.1472,0;3.6107,-2.5156,0;7.1103,-1.648,0;8.9806,-11.1472,0;8.9801,-10.1472,0;8.9797,-9.1472,0;8.9792,-8.1472,0;8.9788,-7.1472,0;8.9783,-6.1472,0;4.6107,-2.5152,0;8.9779,-5.1472,0;5.6107,-2.5147,0;.8694,-2.5027,0;5.6099,-.7827,0;2.6018,-.5004,0;7.9779,-5.1476,0;-.4337,.2487,0;2.3613,-3.8152,0;1.6111,-3.3825,0;7.6778,-2.8978,0;9.4099,-2.897,0;.5454,.8901,0;1.1896,.8901,0;1.9863,.4323,0;-.6147,-1.9391,0;-1.1159,-1.0738,0;-1.2979,-1.7571,0;8.481,-12.1474,0;9.481,-12.147,0;8.9812,-12.6472,0;6.9777,-4.6481,0;6.9781,-5.6481,0;6.4779,-5.1483,0;8.1101,-1.1476,0;8.6103,-1.6473,0;8.4774,-4.1474,0;9.4774,-4.147,0;3.6105,-2.0156,0;3.6109,-3.0156,0;7.1101,-1.148,0;7.1105,-2.148,0;9.4806,-11.147,0;8.4806,-11.1474,0;9.4801,-10.147,0;8.4801,-10.1474,0;9.4797,-9.147,0;8.4797,-9.1474,0;9.4792,-8.147,0;8.4792,-8.1474,0;9.4788,-7.147,0;8.4788,-7.1474,0;9.4783,-6.147,0;8.4783,-6.1474,0;4.6105,-2.0152,0;4.6109,-3.0152,0;9.4779,-5.147,0;5.8609,-2.9476,0;
Duplicates	ChEBI188044
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188044.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188044.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188044.sdf