CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188260 (102610)

Formula C₂₇H₄₇NO₂

MW 417.67

InChIKey ITLCTBDDFRBMKO-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 20

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.86

logP 7.4363

PSA 49.33

MR 133.911

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.6854

PM7_Total_Energy_ev -4728.01674

PM7_Electronic_Energy_ev -47977.14531

PM7_Dipole_Debye 4.48804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev 0.916

PM7_COSMO_Area_square_ang 475.43

PM7_COSMO_Volue_cubic_ang 630.98

PM7_Electron_Affinity_ev -0.916

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 10.475

PM7_Global_Hardness_ev 5.2375

PM7_Global_Softness_ev 0.1909307875894988

PM7_Chemical_Potential_ev -4.3215

PM7_Electronigativity_ev 4.3215

PM7_Back_Donation_Energy_ev -1.309375

PM7_Electrophilicity_ev 1.7828508114558472

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-[(1~{R})-2-hydroxy-1-methyl-ethyl]-16,16-dimethyl-docosa-5,8,11,14-tetraenamide

SMILES C(=CCC=CCCCC(=O)NC(C)CO)CC=CCC=CC(C)(C)CCCCCC

Canonical_SMILES CCCCCCC(/C=CC/C=CC/C=CC/C=CCCCC(=O)N[C@@H](CO)C)(C)C

InChI 1/C27H47NO2/c1-5-6-7-19-22-27(3,4)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(30)28-25(2)24-29/h8-9,12-15,20,23,25,29H,5-7,10-11,16-19,21-22,24H2,1-4H3,(H,28,30)/f/h28H

InChI_3D 1S/C27H47NO2/c1-5-6-7-19-22-27(3,4)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(30)28-25(2)24-29/h8-9,12-15,20,23,25,29H,5-7,10-11,16-19,21-22,24H2,1-4H3,(H,28,30)/b9-8-,14-12-,15-13-,23-20-/t25-/m1/s1

AuxInfo 1/1/N:10,11,12,13,19,21,22,3,1,15,14,5,2,7,4,17,16,20,23,6,18,24,8,25,26,9,27,28,30,29/E:(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s9;s10;s17s18;s19;s21;s22;s23;;s11s25;s8s12s13s24;s9s26;d9;s25;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;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;s28;s30;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;9,3.4641,0;2.634,-8.2942,0;3,2.4641,0;3,4.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;1.5,-6.0622,0;8,3.4641,0;1,-5.1962,0;7,3.4641,0;6,3.4641,0;5,3.4641,0;4,3.4641,0;4.366,-7.2942,0;3.5,-7.7942,0;3,3.4641,0;3,-6.9282,0;1.5,-7.7942,0;5.232,-6.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;9,3.9641,0;9,2.9641,0;9.5,3.4641,0;2.884,-8.7272,0;2.384,-7.8612,0;2.201,-8.5442,0;2.5,2.4641,0;3.5,2.4641,0;3,1.9641,0;3.5,4.4641,0;2.5,4.4641,0;3,4.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;1.067,-6.3122,0;1.933,-5.8122,0;8,2.9641,0;8,3.9641,0;1.433,-4.9462,0;.567,-5.4462,0;7,2.9641,0;7,3.9641,0;6,3.9641,0;6,2.9641,0;5,3.9641,0;5,2.9641,0;4,3.9641,0;4,2.9641,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;3.25,-6.4952,0;5.2321,-6.2942,0;

Duplicates ChEBI188260

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188260.sdf

Formula	C₂₇H₄₇NO₂
MW	417.67
InChIKey	ITLCTBDDFRBMKO-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	20
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.86
logP	7.4363
PSA	49.33
MR	133.911
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.6854
PM7_Total_Energy_ev	-4728.01674
PM7_Electronic_Energy_ev	-47977.14531
PM7_Dipole_Debye	4.48804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	0.916
PM7_COSMO_Area_square_ang	475.43
PM7_COSMO_Volue_cubic_ang	630.98
PM7_Electron_Affinity_ev	-0.916
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	10.475
PM7_Global_Hardness_ev	5.2375
PM7_Global_Softness_ev	0.1909307875894988
PM7_Chemical_Potential_ev	-4.3215
PM7_Electronigativity_ev	4.3215
PM7_Back_Donation_Energy_ev	-1.309375
PM7_Electrophilicity_ev	1.7828508114558472
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-[(1~{R})-2-hydroxy-1-methyl-ethyl]-16,16-dimethyl-docosa-5,8,11,14-tetraenamide
SMILES	C(=CCC=CCCCC(=O)NC(C)CO)CC=CCC=CC(C)(C)CCCCCC
Canonical_SMILES	CCCCCCC(/C=CC/C=CC/C=CC/C=CCCCC(=O)N[C@@H](CO)C)(C)C
InChI	1/C27H47NO2/c1-5-6-7-19-22-27(3,4)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(30)28-25(2)24-29/h8-9,12-15,20,23,25,29H,5-7,10-11,16-19,21-22,24H2,1-4H3,(H,28,30)/f/h28H
InChI_3D	1S/C27H47NO2/c1-5-6-7-19-22-27(3,4)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(30)28-25(2)24-29/h8-9,12-15,20,23,25,29H,5-7,10-11,16-19,21-22,24H2,1-4H3,(H,28,30)/b9-8-,14-12-,15-13-,23-20-/t25-/m1/s1
AuxInfo	1/1/N:10,11,12,13,19,21,22,3,1,15,14,5,2,7,4,17,16,20,23,6,18,24,8,25,26,9,27,28,30,29/E:(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s9;s10;s17s18;s19;s21;s22;s23;;s11s25;s8s12s13s24;s9s26;d9;s25;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;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;s28;s30;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;9,3.4641,0;2.634,-8.2942,0;3,2.4641,0;3,4.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;1.5,-6.0622,0;8,3.4641,0;1,-5.1962,0;7,3.4641,0;6,3.4641,0;5,3.4641,0;4,3.4641,0;4.366,-7.2942,0;3.5,-7.7942,0;3,3.4641,0;3,-6.9282,0;1.5,-7.7942,0;5.232,-6.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;9,3.9641,0;9,2.9641,0;9.5,3.4641,0;2.884,-8.7272,0;2.384,-7.8612,0;2.201,-8.5442,0;2.5,2.4641,0;3.5,2.4641,0;3,1.9641,0;3.5,4.4641,0;2.5,4.4641,0;3,4.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;1.067,-6.3122,0;1.933,-5.8122,0;8,2.9641,0;8,3.9641,0;1.433,-4.9462,0;.567,-5.4462,0;7,2.9641,0;7,3.9641,0;6,3.9641,0;6,2.9641,0;5,3.9641,0;5,2.9641,0;4,3.9641,0;4,2.9641,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;3.25,-6.4952,0;5.2321,-6.2942,0;
Duplicates	ChEBI188260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188260.sdf