CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31231 (9217)

Formula C₂₈H₄₁NO₃

MW 439.64

InChIKey MVVPIAAVGAWJNQ-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 7.2931

PSA 69.56

MR 137.507

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.46681

PM7_Total_Energy_ev -5064.46181

PM7_Electronic_Energy_ev -50238.24588

PM7_Dipole_Debye 2.02457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 457.91

PM7_COSMO_Volue_cubic_ang 632.21

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.318030349496586

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide

SMILES c1cc(c(cc1CCNC(=O)CCCC=CCC=CCC=CCC=CCCCCC)O)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCc1ccc(c(c1)O)O

InChI 1/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:16,24,27,26,22,14,12,20,10,8,18,7,9,19,11,13,21,25,23,1,2,17,28,3,4,5,6,15,29,31,32,30/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;w8;;;w11;w12;;;s4;s7s8;s9s11;s10s12;s13;s14;s15;s16;s21s23;s22;s24s26;s17;s15s28;d15;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;10.3872,-4.0163,0;12.1178,-5.0188,0;9.5205,-4.5151,0;12.9846,-4.5201,0;7.7899,-3.5125,0;14.7152,-5.5226,0;6.9231,-4.0113,0;15.5819,-5.0239,0;3.4619,-2.0063,0;19.9084,-7.5301,0;1.7328,-.0038,0;11.2525,-4.5176,0;8.6552,-4.0138,0;13.8499,-5.0213,0;6.0578,-3.51,0;16.4472,-5.5251,0;4.3272,-2.5075,0;19.0431,-7.0289,0;5.1925,-3.0088,0;17.3125,-6.0264,0;18.1778,-6.5276,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5952,-2.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;10.388,-3.5163,0;12.1171,-5.5188,0;9.5198,-5.0151,0;12.9853,-4.0201,0;7.7906,-3.0125,0;14.7145,-6.0226,0;6.9224,-4.5113,0;15.5827,-4.5239,0;19.6578,-7.9628,0;20.1591,-7.0975,0;20.3411,-7.7808,0;1.4822,-.4364,0;1.9834,.4289,0;11.0019,-4.9502,0;11.5032,-4.0849,0;8.9058,-3.5812,0;8.4046,-4.4465,0;13.5993,-5.454,0;14.1005,-4.5887,0;6.3085,-3.0774,0;5.8072,-3.9427,0;16.1966,-5.9578,0;16.6979,-5.0925,0;4.0766,-2.9402,0;4.5779,-2.0749,0;19.2938,-6.5962,0;18.7925,-7.4615,0;5.4432,-2.5761,0;4.9419,-3.4414,0;17.0619,-6.459,0;17.5632,-5.5937,0;18.4285,-6.095,0;17.9272,-6.9603,0;2.3475,-.9377,0;2.8487,-.0724,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI31231

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31231.sdf

Formula	C₂₈H₄₁NO₃
MW	439.64
InChIKey	MVVPIAAVGAWJNQ-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	7.2931
PSA	69.56
MR	137.507
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.46681
PM7_Total_Energy_ev	-5064.46181
PM7_Electronic_Energy_ev	-50238.24588
PM7_Dipole_Debye	2.02457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	457.91
PM7_COSMO_Volue_cubic_ang	632.21
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.318030349496586
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide
SMILES	c1cc(c(cc1CCNC(=O)CCCC=CCC=CCC=CCC=CCCCCC)O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCc1ccc(c(c1)O)O
InChI	1/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:16,24,27,26,22,14,12,20,10,8,18,7,9,19,11,13,21,25,23,1,2,17,28,3,4,5,6,15,29,31,32,30/F:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;w7;w8;;;w11;w12;;;s4;s7s8;s9s11;s10s12;s13;s14;s15;s16;s21s23;s22;s24s26;s17;s15s28;d15;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;10.3872,-4.0163,0;12.1178,-5.0188,0;9.5205,-4.5151,0;12.9846,-4.5201,0;7.7899,-3.5125,0;14.7152,-5.5226,0;6.9231,-4.0113,0;15.5819,-5.0239,0;3.4619,-2.0063,0;19.9084,-7.5301,0;1.7328,-.0038,0;11.2525,-4.5176,0;8.6552,-4.0138,0;13.8499,-5.0213,0;6.0578,-3.51,0;16.4472,-5.5251,0;4.3272,-2.5075,0;19.0431,-7.0289,0;5.1925,-3.0088,0;17.3125,-6.0264,0;18.1778,-6.5276,0;2.5981,-.505,0;3.4634,-1.0063,0;2.5952,-2.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;10.388,-3.5163,0;12.1171,-5.5188,0;9.5198,-5.0151,0;12.9853,-4.0201,0;7.7906,-3.0125,0;14.7145,-6.0226,0;6.9224,-4.5113,0;15.5827,-4.5239,0;19.6578,-7.9628,0;20.1591,-7.0975,0;20.3411,-7.7808,0;1.4822,-.4364,0;1.9834,.4289,0;11.0019,-4.9502,0;11.5032,-4.0849,0;8.9058,-3.5812,0;8.4046,-4.4465,0;13.5993,-5.454,0;14.1005,-4.5887,0;6.3085,-3.0774,0;5.8072,-3.9427,0;16.1966,-5.9578,0;16.6979,-5.0925,0;4.0766,-2.9402,0;4.5779,-2.0749,0;19.2938,-6.5962,0;18.7925,-7.4615,0;5.4432,-2.5761,0;4.9419,-3.4414,0;17.0619,-6.459,0;17.5632,-5.5937,0;18.4285,-6.095,0;17.9272,-6.9603,0;2.3475,-.9377,0;2.8487,-.0724,0;3.8968,-.7569,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI31231
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31231.sdf