CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186698 (101196)

Formula C₂₇H₄₂O₂

MW 398.63

InChIKey LWTBVVYDHCHHOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 19

Unbranched_Chain 26

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.57

logP 7.8689

PSA 26.3

MR 129.454

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.22582

PM7_Total_Energy_ev -4473.01625

PM7_Electronic_Energy_ev -40950.01674

PM7_Dipole_Debye 2.27638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 486.22

PM7_COSMO_Volue_cubic_ang 608.91

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.3240779657089896

OPENEYE_Name [(13~{E},15~{E},18~{Z},20~{Z})-pentacosa-13,15,18,20-tetraen-11-ynyl] acetate

SMILES C(#CCCCCCCCCCCOC(=O)C)C=CC=CCC=CC=CCCCC

Canonical_SMILES CCCC/C=CC=C/C/C=C/C=C/C#CCCCCCCCCCCOC(=O)C

InChI 1/C27H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(2)28/h6-9,11-14H,3-5,10,17-26H2,1-2H3

InChI_3D 1S/C27H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(2)28/h6-9,11-14H,3-5,10,17-26H2,1-2H3/b7-6-,9-8-,12-11+,14-13+

AuxInfo 1/0/N:13,12,17,19,16,10,7,6,9,15,8,5,4,3,1,2,14,18,20,21,22,23,24,25,26,27,11,28,29/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;s4;;s6;w5;w6;w7;;s11;;s2;s8s9;s10;s13;s14;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;d11;s11s27;s3;s4;s5;s6;s7;s8;s9;s10;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;s26;s27;s27;/rC:;1,0,0;-1,0,0;-1.5,-.866,0;-1,-1.7321,0;-1,-5.1962,0;-.5,-6.0622,0;-1.5,-2.5981,0;-.5,-4.3301,0;-1,-6.9282,0;7.134,4.5,0;7.134,5.5,0;1,-10.3923,0;2,0,0;-1,-3.4641,0;-.5,-7.7942,0;.5,-9.5263,0;3,0,0;0,-8.6603,0;4,0,0;5,0,0;6,0,0;7,0,0;8,0,0;8,1,0;8,2,0;8,3,0;6.268,4,0;8,4,0;-1.25,.433,0;-2,-.866,0;-.5,-1.7321,0;-1.5,-5.1962,0;0,-6.0622,0;-2,-2.5981,0;0,-4.3301,0;-1.5,-6.9282,0;6.634,5.5,0;7.634,5.5,0;7.134,6,0;.567,-10.6423,0;1.433,-10.1423,0;1.25,-10.8253,0;2,.5,0;2,-.5,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.933,-8.0442,0;-.067,-7.5442,0;.933,-9.2763,0;.067,-9.7763,0;3,.5,0;3,-.5,0;-.433,-8.9103,0;.433,-8.4103,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;6,.5,0;6,-.5,0;7,.5,0;7,-.5,0;8.5,0,0;8,-.5,0;7.5,1,0;8.5,1,0;7.5,2,0;8.5,2,0;7.5,3,0;8.5,3,0;

Duplicates ChEBI186698

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186698.sdf

Formula	C₂₇H₄₂O₂
MW	398.63
InChIKey	LWTBVVYDHCHHOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	19
Unbranched_Chain	26
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.57
logP	7.8689
PSA	26.3
MR	129.454
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.22582
PM7_Total_Energy_ev	-4473.01625
PM7_Electronic_Energy_ev	-40950.01674
PM7_Dipole_Debye	2.27638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	486.22
PM7_COSMO_Volue_cubic_ang	608.91
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.3240779657089896
OPENEYE_Name	[(13~{E},15~{E},18~{Z},20~{Z})-pentacosa-13,15,18,20-tetraen-11-ynyl] acetate
SMILES	C(#CCCCCCCCCCCOC(=O)C)C=CC=CCC=CC=CCCCC
Canonical_SMILES	CCCC/C=CC=C/C/C=C/C=C/C#CCCCCCCCCCCOC(=O)C
InChI	1/C27H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(2)28/h6-9,11-14H,3-5,10,17-26H2,1-2H3
InChI_3D	1S/C27H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27(2)28/h6-9,11-14H,3-5,10,17-26H2,1-2H3/b7-6-,9-8-,12-11+,14-13+
AuxInfo	1/0/N:13,12,17,19,16,10,7,6,9,15,8,5,4,3,1,2,14,18,20,21,22,23,24,25,26,27,11,28,29/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;s4;;s6;w5;w6;w7;;s11;;s2;s8s9;s10;s13;s14;s16s17;s18;s20;s21;s22;s23;s24;s25;s26;d11;s11s27;s3;s4;s5;s6;s7;s8;s9;s10;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;s26;s27;s27;/rC:;1,0,0;-1,0,0;-1.5,-.866,0;-1,-1.7321,0;-1,-5.1962,0;-.5,-6.0622,0;-1.5,-2.5981,0;-.5,-4.3301,0;-1,-6.9282,0;7.134,4.5,0;7.134,5.5,0;1,-10.3923,0;2,0,0;-1,-3.4641,0;-.5,-7.7942,0;.5,-9.5263,0;3,0,0;0,-8.6603,0;4,0,0;5,0,0;6,0,0;7,0,0;8,0,0;8,1,0;8,2,0;8,3,0;6.268,4,0;8,4,0;-1.25,.433,0;-2,-.866,0;-.5,-1.7321,0;-1.5,-5.1962,0;0,-6.0622,0;-2,-2.5981,0;0,-4.3301,0;-1.5,-6.9282,0;6.634,5.5,0;7.634,5.5,0;7.134,6,0;.567,-10.6423,0;1.433,-10.1423,0;1.25,-10.8253,0;2,.5,0;2,-.5,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.933,-8.0442,0;-.067,-7.5442,0;.933,-9.2763,0;.067,-9.7763,0;3,.5,0;3,-.5,0;-.433,-8.9103,0;.433,-8.4103,0;4,.5,0;4,-.5,0;5,.5,0;5,-.5,0;6,.5,0;6,-.5,0;7,.5,0;7,-.5,0;8.5,0,0;8,-.5,0;7.5,1,0;8.5,1,0;7.5,2,0;8.5,2,0;7.5,3,0;8.5,3,0;
Duplicates	ChEBI186698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186698.sdf