CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181824 (97225)

Formula C₂₆H₃₇NO₃

MW 411.58

InChIKey DRMOIHOBUYFDKF-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 14

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 7.49

logP 6.8248

PSA 47.56

MR 126.369

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.32394

PM7_Total_Energy_ev -4764.52753

PM7_Electronic_Energy_ev -44183.19629

PM7_Dipole_Debye 4.10255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 450.24

PM7_COSMO_Volue_cubic_ang 580.91

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.4636097820937946

OPENEYE_Name (2~{E},4~{E},14~{E})-15-(1,3-benzodioxol-5-yl)-~{N}-isobutyl-pentadeca-2,4,14-trienamide

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

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

InChI 1/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)/b12-10+,15-13+,16-14+

AuxInfo 1/1/N:15,16,24,22,23,20,21,18,19,12,17,10,11,8,7,9,1,2,3,25,14,26,4,5,6,13,27,28,29,30/E:(1,2)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;w8;s8;w7;w10;s9;;;;s11;s12;s17;s18;s19;s20;s21;s22s23;;s15s16s25;s13s25;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;s24;s25;s25;s26;s27;/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;-10.3839,-7.0204,0;-10.3825,-8.0204,0;-9.5186,-6.5192,0;-1.732,-1.0082,0;-9.52,-5.5192,0;-11.2478,-8.5216,0;3.2858,-.5036,0;-13.4783,-9.6587,0;-13.8424,-11.0252,0;-2.5974,-1.5094,0;-8.6546,-5.0179,0;-3.4627,-2.0107,0;-7.7893,-4.5167,0;-4.328,-2.5119,0;-6.924,-4.0155,0;-5.1933,-3.0131,0;-6.0587,-3.5143,0;-12.1117,-10.0228,0;-12.977,-10.524,0;-11.2464,-9.5216,0;-12.1145,-8.0228,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;-10.8172,-6.771,0;-9.9491,-8.2698,0;-9.0852,-6.7685,0;-1.7328,-.5082,0;-9.9533,-5.2698,0;3.6573,-.169,0;3.6574,-.8382,0;-13.0456,-9.4081,0;-13.9109,-9.9093,0;-13.7289,-9.226,0;-14.093,-10.5926,0;-13.5918,-11.4579,0;-14.275,-11.2758,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-8.404,-5.4506,0;-8.9052,-4.5853,0;-3.7133,-1.578,0;-3.2121,-2.4433,0;-7.5387,-4.9494,0;-8.0399,-4.0841,0;-4.5786,-2.0792,0;-4.0774,-2.9445,0;-6.6734,-4.4482,0;-7.1746,-3.5828,0;-5.444,-2.5804,0;-4.9427,-3.4457,0;-5.8081,-3.947,0;-6.3093,-3.0816,0;-11.8611,-10.4555,0;-12.3623,-9.5901,0;-12.7264,-10.9567,0;-10.813,-9.771,0;

Duplicates ChEBI181824

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181824.sdf

Formula	C₂₆H₃₇NO₃
MW	411.58
InChIKey	DRMOIHOBUYFDKF-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	14
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	7.49
logP	6.8248
PSA	47.56
MR	126.369
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.32394
PM7_Total_Energy_ev	-4764.52753
PM7_Electronic_Energy_ev	-44183.19629
PM7_Dipole_Debye	4.10255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	450.24
PM7_COSMO_Volue_cubic_ang	580.91
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.4636097820937946
OPENEYE_Name	(2~{E},4~{E},14~{E})-15-(1,3-benzodioxol-5-yl)-~{N}-isobutyl-pentadeca-2,4,14-trienamide
SMILES	c1cc2c(cc1C=CCCCCCCCCC=CC=CC(=O)NCC(C)C)OCO2
Canonical_SMILES	CC(CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2)C
InChI	1/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)/b12-10+,15-13+,16-14+
AuxInfo	1/1/N:15,16,24,22,23,20,21,18,19,12,17,10,11,8,7,9,1,2,3,25,14,26,4,5,6,13,27,28,29,30/E:(1,2)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;w8;s8;w7;w10;s9;;;;s11;s12;s17;s18;s19;s20;s21;s22s23;;s15s16s25;s13s25;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;s24;s25;s25;s26;s27;/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;-10.3839,-7.0204,0;-10.3825,-8.0204,0;-9.5186,-6.5192,0;-1.732,-1.0082,0;-9.52,-5.5192,0;-11.2478,-8.5216,0;3.2858,-.5036,0;-13.4783,-9.6587,0;-13.8424,-11.0252,0;-2.5974,-1.5094,0;-8.6546,-5.0179,0;-3.4627,-2.0107,0;-7.7893,-4.5167,0;-4.328,-2.5119,0;-6.924,-4.0155,0;-5.1933,-3.0131,0;-6.0587,-3.5143,0;-12.1117,-10.0228,0;-12.977,-10.524,0;-11.2464,-9.5216,0;-12.1145,-8.0228,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;-10.8172,-6.771,0;-9.9491,-8.2698,0;-9.0852,-6.7685,0;-1.7328,-.5082,0;-9.9533,-5.2698,0;3.6573,-.169,0;3.6574,-.8382,0;-13.0456,-9.4081,0;-13.9109,-9.9093,0;-13.7289,-9.226,0;-14.093,-10.5926,0;-13.5918,-11.4579,0;-14.275,-11.2758,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-8.404,-5.4506,0;-8.9052,-4.5853,0;-3.7133,-1.578,0;-3.2121,-2.4433,0;-7.5387,-4.9494,0;-8.0399,-4.0841,0;-4.5786,-2.0792,0;-4.0774,-2.9445,0;-6.6734,-4.4482,0;-7.1746,-3.5828,0;-5.444,-2.5804,0;-4.9427,-3.4457,0;-5.8081,-3.947,0;-6.3093,-3.0816,0;-11.8611,-10.4555,0;-12.3623,-9.5901,0;-12.7264,-10.9567,0;-10.813,-9.771,0;
Duplicates	ChEBI181824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181824.sdf