CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181825 (97226)

Formula C₂₄H₃₃NO₃

MW 383.53

InChIKey FPMPOFBEYSSYDQ-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.5

logP 6.0446

PSA 47.56

MR 116.755

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.12547

PM7_Total_Energy_ev -4464.62275

PM7_Electronic_Energy_ev -39260.34687

PM7_Dipole_Debye 4.01046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 423.49

PM7_COSMO_Volue_cubic_ang 523.23

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.49770885626332

OPENEYE_Name (2~{E},4~{E},12~{E})-13-(1,3-benzodioxol-5-yl)-~{N}-isobutyl-trideca-2,4,12-trienamide

SMILES c1cc2c(cc1C=CCCCCCCC=CC=CC(=O)NCC(C)C)OCO2

Canonical_SMILES CC(CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)C

InChI 1/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+

AuxInfo 1/1/N:15,16,22,20,21,18,19,12,17,10,11,8,7,9,1,2,3,23,14,24,4,5,6,13,25,26,27,28/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;w8;s8;w7;w10;s9;;;;s11;s12;s17;s18;s19;s20s21;;s15s16s23;s13s23;d13;s5s14;s6s14;s1;s2;s3;s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-8.6532,-6.0179,0;-8.6518,-7.0179,0;-7.7879,-5.5167,0;-1.732,-1.0082,0;-7.7893,-4.5167,0;-9.5172,-7.5192,0;3.2858,-.5036,0;-11.7476,-8.6563,0;-12.1117,-10.0228,0;-2.5974,-1.5094,0;-6.924,-4.0155,0;-3.4627,-2.0107,0;-6.0587,-3.5143,0;-4.328,-2.5119,0;-5.1933,-3.0131,0;-10.3811,-9.0204,0;-11.2464,-9.5216,0;-9.5158,-8.5191,0;-10.3839,-7.0204,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;-9.0866,-5.7685,0;-8.2185,-7.2673,0;-7.3545,-5.7661,0;-1.7328,-.5082,0;-8.2227,-4.2673,0;3.6573,-.169,0;3.6574,-.8382,0;-11.315,-8.4056,0;-12.1803,-8.9069,0;-11.9982,-8.2236,0;-12.3623,-9.5901,0;-11.8611,-10.4555,0;-12.5444,-10.2734,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-6.6734,-4.4482,0;-7.1746,-3.5828,0;-3.7133,-1.578,0;-3.2121,-2.4433,0;-5.8081,-3.947,0;-6.3093,-3.0816,0;-4.5786,-2.0792,0;-4.0774,-2.9445,0;-4.9427,-3.4457,0;-5.444,-2.5804,0;-10.1305,-9.453,0;-10.6317,-8.5877,0;-10.9958,-9.9542,0;-9.0824,-8.7685,0;

Duplicates ChEBI181825

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181825.sdf

Formula	C₂₄H₃₃NO₃
MW	383.53
InChIKey	FPMPOFBEYSSYDQ-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.5
logP	6.0446
PSA	47.56
MR	116.755
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.12547
PM7_Total_Energy_ev	-4464.62275
PM7_Electronic_Energy_ev	-39260.34687
PM7_Dipole_Debye	4.01046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	423.49
PM7_COSMO_Volue_cubic_ang	523.23
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.49770885626332
OPENEYE_Name	(2~{E},4~{E},12~{E})-13-(1,3-benzodioxol-5-yl)-~{N}-isobutyl-trideca-2,4,12-trienamide
SMILES	c1cc2c(cc1C=CCCCCCCC=CC=CC(=O)NCC(C)C)OCO2
Canonical_SMILES	CC(CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)C
InChI	1/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+
AuxInfo	1/1/N:15,16,22,20,21,18,19,12,17,10,11,8,7,9,1,2,3,23,14,24,4,5,6,13,25,26,27,28/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;w8;s8;w7;w10;s9;;;;s11;s12;s17;s18;s19;s20s21;;s15s16s23;s13s23;d13;s5s14;s6s14;s1;s2;s3;s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-8.6532,-6.0179,0;-8.6518,-7.0179,0;-7.7879,-5.5167,0;-1.732,-1.0082,0;-7.7893,-4.5167,0;-9.5172,-7.5192,0;3.2858,-.5036,0;-11.7476,-8.6563,0;-12.1117,-10.0228,0;-2.5974,-1.5094,0;-6.924,-4.0155,0;-3.4627,-2.0107,0;-6.0587,-3.5143,0;-4.328,-2.5119,0;-5.1933,-3.0131,0;-10.3811,-9.0204,0;-11.2464,-9.5216,0;-9.5158,-8.5191,0;-10.3839,-7.0204,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;-9.0866,-5.7685,0;-8.2185,-7.2673,0;-7.3545,-5.7661,0;-1.7328,-.5082,0;-8.2227,-4.2673,0;3.6573,-.169,0;3.6574,-.8382,0;-11.315,-8.4056,0;-12.1803,-8.9069,0;-11.9982,-8.2236,0;-12.3623,-9.5901,0;-11.8611,-10.4555,0;-12.5444,-10.2734,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-6.6734,-4.4482,0;-7.1746,-3.5828,0;-3.7133,-1.578,0;-3.2121,-2.4433,0;-5.8081,-3.947,0;-6.3093,-3.0816,0;-4.5786,-2.0792,0;-4.0774,-2.9445,0;-4.9427,-3.4457,0;-5.444,-2.5804,0;-10.1305,-9.453,0;-10.6317,-8.5877,0;-10.9958,-9.9542,0;-9.0824,-8.7685,0;
Duplicates	ChEBI181825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181825.sdf