CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186685 (101186)

Formula C₂₇H₅₀O₂

MW 406.69

InChIKey QHCUSXRHMXVISV-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 78

Rotat_Bonds 24

Unbranched_Chain 26

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.49

logP 9.3954

PSA 37.3

MR 132.727

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.39459

PM7_Total_Energy_ev -4584.3109

PM7_Electronic_Energy_ev -40322.59038

PM7_Dipole_Debye 1.61652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev 0.783

PM7_COSMO_Area_square_ang 536.05

PM7_COSMO_Volue_cubic_ang 620.89

PM7_Electron_Affinity_ev -0.783

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 10.403

PM7_Global_Hardness_ev 5.2015

PM7_Global_Softness_ev 0.1922522349322311

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.300375

PM7_Electrophilicity_ev 1.8766838652311832

OPENEYE_Name (5~{Z},9~{Z})-heptacosa-5,9-dienoic acid

SMILES C(=CCCCC(=O)O)CCC=CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC/C=CCC/C=CCCCC(=O)O

InChI 1/C27H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h18-19,22-23H,2-17,20-21,24-26H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h18-19,22-23H,2-17,20-21,24-26H2,1H3,(H,28,29)/b19-18-,23-22-

AuxInfo 1/1/N:6,12,15,17,19,21,23,25,27,26,24,22,20,18,16,14,10,4,2,8,7,1,3,9,13,11,5,28,29/E:(28,29)/F:6,12,15,17,19,21,23,25,27,26,24,22,20,18,16,14,10,4,2,8,7,1,3,9,13,11,5,29,28/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2s7;s3;s4;s5;s6;s9s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s29;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;16,3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;0,3.4641,0;1,-3.4641,0;15,3.4641,0;.5,-2.5981,0;1,3.4641,0;14,3.4641,0;2,3.4641,0;13,3.4641,0;3,3.4641,0;12,3.4641,0;4,3.4641,0;11,3.4641,0;5,3.4641,0;10,3.4641,0;6,3.4641,0;9,3.4641,0;7,3.4641,0;8,3.4641,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-1.25,3.8971,0;16,2.9641,0;16,3.9641,0;16.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;0,2.9641,0;0,3.9641,0;.567,-3.7141,0;1.433,-3.2141,0;15,3.9641,0;15,2.9641,0;.933,-2.3481,0;.067,-2.8481,0;1,2.9641,0;1,3.9641,0;14,3.9641,0;14,2.9641,0;2,2.9641,0;2,3.9641,0;13,3.9641,0;13,2.9641,0;3,2.9641,0;3,3.9641,0;12,3.9641,0;12,2.9641,0;4,2.9641,0;4,3.9641,0;11,3.9641,0;11,2.9641,0;5,2.9641,0;5,3.9641,0;10,3.9641,0;10,2.9641,0;6,2.9641,0;6,3.9641,0;9,3.9641,0;9,2.9641,0;7,2.9641,0;7,3.9641,0;8,3.9641,0;8,2.9641,0;2.75,-4.7631,0;

Duplicates ChEBI186685

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186685.sdf

Formula	C₂₇H₅₀O₂
MW	406.69
InChIKey	QHCUSXRHMXVISV-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	78
Rotat_Bonds	24
Unbranched_Chain	26
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.49
logP	9.3954
PSA	37.3
MR	132.727
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.39459
PM7_Total_Energy_ev	-4584.3109
PM7_Electronic_Energy_ev	-40322.59038
PM7_Dipole_Debye	1.61652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	0.783
PM7_COSMO_Area_square_ang	536.05
PM7_COSMO_Volue_cubic_ang	620.89
PM7_Electron_Affinity_ev	-0.783
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	10.403
PM7_Global_Hardness_ev	5.2015
PM7_Global_Softness_ev	0.1922522349322311
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.300375
PM7_Electrophilicity_ev	1.8766838652311832
OPENEYE_Name	(5~{Z},9~{Z})-heptacosa-5,9-dienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC/C=CCC/C=CCCCC(=O)O
InChI	1/C27H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h18-19,22-23H,2-17,20-21,24-26H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h18-19,22-23H,2-17,20-21,24-26H2,1H3,(H,28,29)/b19-18-,23-22-
AuxInfo	1/1/N:6,12,15,17,19,21,23,25,27,26,24,22,20,18,16,14,10,4,2,8,7,1,3,9,13,11,5,28,29/E:(28,29)/F:6,12,15,17,19,21,23,25,27,26,24,22,20,18,16,14,10,4,2,8,7,1,3,9,13,11,5,29,28/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2s7;s3;s4;s5;s6;s9s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s29;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1.5,-4.3301,0;16,3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;0,3.4641,0;1,-3.4641,0;15,3.4641,0;.5,-2.5981,0;1,3.4641,0;14,3.4641,0;2,3.4641,0;13,3.4641,0;3,3.4641,0;12,3.4641,0;4,3.4641,0;11,3.4641,0;5,3.4641,0;10,3.4641,0;6,3.4641,0;9,3.4641,0;7,3.4641,0;8,3.4641,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-1.25,3.8971,0;16,2.9641,0;16,3.9641,0;16.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;0,2.9641,0;0,3.9641,0;.567,-3.7141,0;1.433,-3.2141,0;15,3.9641,0;15,2.9641,0;.933,-2.3481,0;.067,-2.8481,0;1,2.9641,0;1,3.9641,0;14,3.9641,0;14,2.9641,0;2,2.9641,0;2,3.9641,0;13,3.9641,0;13,2.9641,0;3,2.9641,0;3,3.9641,0;12,3.9641,0;12,2.9641,0;4,2.9641,0;4,3.9641,0;11,3.9641,0;11,2.9641,0;5,2.9641,0;5,3.9641,0;10,3.9641,0;10,2.9641,0;6,2.9641,0;6,3.9641,0;9,3.9641,0;9,2.9641,0;7,2.9641,0;7,3.9641,0;8,3.9641,0;8,2.9641,0;2.75,-4.7631,0;
Duplicates	ChEBI186685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186685.sdf