CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187350_s0 (101778)

Formula C₂₇H₅₀O₃

MW 422.69

InChIKey USCVSTUZLRXEMP-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 24

Unbranched_Chain 24

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 9.02

logP 8.6302

PSA 46.53

MR 133.812

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.99625

PM7_Total_Energy_ev -4878.81623

PM7_Electronic_Energy_ev -48841.35767

PM7_Dipole_Debye 1.7764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 0.765

PM7_COSMO_Area_square_ang 488.58

PM7_COSMO_Volue_cubic_ang 639.94

PM7_Electron_Affinity_ev -0.765

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 10.359

PM7_Global_Hardness_ev 5.1795

PM7_Global_Softness_ev 0.19306882903755188

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.294875

PM7_Electrophilicity_ev 1.8812443527367506

OPENEYE_Name (2~{S},5~{Z},9~{Z})-2-methoxyhexacosa-5,9-dienoic acid

SMILES C(=CCCCCCCCCCCCCCCCC)CCC=CCCC(C(=O)O)OC

Canonical_SMILES CCCCCCCCCCCCCCCC/C=CCC/C=CCC[C@@H](C(=O)O)OC

InChI 1/C27H50O3/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(30-2)27(28)29/h18-19,22-23,26H,3-17,20-21,24-25H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H50O3/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(30-2)27(28)29/h18-19,22-23,26H,3-17,20-21,24-25H2,1-2H3,(H,28,29)/b19-18-,23-22-/t26-/m0/s1

AuxInfo 1/1/N:6,7,12,15,17,19,21,23,25,26,24,22,20,18,16,13,10,3,1,8,9,2,4,11,14,27,5,28,29,30/E:(28,29)/F:6,7,12,15,17,19,21,23,25,26,24,22,20,18,16,13,10,3,1,8,9,2,4,11,14,27,5,29,28,30/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1;s2s8;s3;s4;s6;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s5s14;d5;s5;s7s27;s1;s2;s3;s4;s6;s6;s6;s7;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;s29;/rC:;-1.5,2.5981,0;-.5,-.866,0;-2.5,2.5981,0;-4.5,6.0622,0;7.5,-14.7224,0;-5.7321,4.1962,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-3,3.4641,0;7,-13.8564,0;.5,-2.5981,0;-3.5,4.3301,0;6.5,-12.9904,0;1,-3.4641,0;6,-12.1244,0;1.5,-4.3301,0;5.5,-11.2583,0;2,-5.1962,0;5,-10.3923,0;2.5,-6.0622,0;4.5,-9.5263,0;3,-6.9282,0;4,-8.6603,0;3.5,-7.7942,0;-4,5.1962,0;-5.5,6.0622,0;-4,6.9282,0;-4.866,4.6962,0;.5,0,0;-1.25,3.0311,0;-1,-.866,0;-2.75,2.1651,0;7.933,-14.4724,0;7.067,-14.9724,0;7.75,-15.1555,0;-5.4821,3.7631,0;-5.9821,4.6292,0;-6.1651,3.9462,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,3.7141,0;-3.433,3.2141,0;6.567,-14.1064,0;7.433,-13.6064,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,4.5801,0;-3.933,4.0801,0;6.067,-13.2404,0;6.933,-12.7404,0;1.433,-3.2141,0;.567,-3.7141,0;5.567,-12.3744,0;6.433,-11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;5.067,-11.5083,0;5.933,-11.0083,0;2.433,-4.9462,0;1.567,-5.4462,0;4.567,-10.6423,0;5.433,-10.1423,0;2.933,-5.8122,0;2.067,-6.3122,0;4.067,-9.7763,0;4.933,-9.2763,0;3.433,-6.6782,0;2.567,-7.1782,0;3.567,-8.9103,0;4.433,-8.4103,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.567,5.4462,0;-4.25,7.3612,0;

Duplicates ChEBI187350_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187350_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187350_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187350_s0.sdf

Formula	C₂₇H₅₀O₃
MW	422.69
InChIKey	USCVSTUZLRXEMP-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	24
Unbranched_Chain	24
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	9.02
logP	8.6302
PSA	46.53
MR	133.812
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.99625
PM7_Total_Energy_ev	-4878.81623
PM7_Electronic_Energy_ev	-48841.35767
PM7_Dipole_Debye	1.7764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	0.765
PM7_COSMO_Area_square_ang	488.58
PM7_COSMO_Volue_cubic_ang	639.94
PM7_Electron_Affinity_ev	-0.765
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	10.359
PM7_Global_Hardness_ev	5.1795
PM7_Global_Softness_ev	0.19306882903755188
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.294875
PM7_Electrophilicity_ev	1.8812443527367506
OPENEYE_Name	(2~{S},5~{Z},9~{Z})-2-methoxyhexacosa-5,9-dienoic acid
SMILES	C(=CCCCCCCCCCCCCCCCC)CCC=CCCC(C(=O)O)OC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=CCC/C=CCC[C@@H](C(=O)O)OC
InChI	1/C27H50O3/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(30-2)27(28)29/h18-19,22-23,26H,3-17,20-21,24-25H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H50O3/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(30-2)27(28)29/h18-19,22-23,26H,3-17,20-21,24-25H2,1-2H3,(H,28,29)/b19-18-,23-22-/t26-/m0/s1
AuxInfo	1/1/N:6,7,12,15,17,19,21,23,25,26,24,22,20,18,16,13,10,3,1,8,9,2,4,11,14,27,5,28,29,30/E:(28,29)/F:6,7,12,15,17,19,21,23,25,26,24,22,20,18,16,13,10,3,1,8,9,2,4,11,14,27,5,29,28,30/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1;s2s8;s3;s4;s6;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s25;s5s14;d5;s5;s7s27;s1;s2;s3;s4;s6;s6;s6;s7;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;s29;/rC:;-1.5,2.5981,0;-.5,-.866,0;-2.5,2.5981,0;-4.5,6.0622,0;7.5,-14.7224,0;-5.7321,4.1962,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-3,3.4641,0;7,-13.8564,0;.5,-2.5981,0;-3.5,4.3301,0;6.5,-12.9904,0;1,-3.4641,0;6,-12.1244,0;1.5,-4.3301,0;5.5,-11.2583,0;2,-5.1962,0;5,-10.3923,0;2.5,-6.0622,0;4.5,-9.5263,0;3,-6.9282,0;4,-8.6603,0;3.5,-7.7942,0;-4,5.1962,0;-5.5,6.0622,0;-4,6.9282,0;-4.866,4.6962,0;.5,0,0;-1.25,3.0311,0;-1,-.866,0;-2.75,2.1651,0;7.933,-14.4724,0;7.067,-14.9724,0;7.75,-15.1555,0;-5.4821,3.7631,0;-5.9821,4.6292,0;-6.1651,3.9462,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,3.7141,0;-3.433,3.2141,0;6.567,-14.1064,0;7.433,-13.6064,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,4.5801,0;-3.933,4.0801,0;6.067,-13.2404,0;6.933,-12.7404,0;1.433,-3.2141,0;.567,-3.7141,0;5.567,-12.3744,0;6.433,-11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;5.067,-11.5083,0;5.933,-11.0083,0;2.433,-4.9462,0;1.567,-5.4462,0;4.567,-10.6423,0;5.433,-10.1423,0;2.933,-5.8122,0;2.067,-6.3122,0;4.067,-9.7763,0;4.933,-9.2763,0;3.433,-6.6782,0;2.567,-7.1782,0;3.567,-8.9103,0;4.433,-8.4103,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.567,5.4462,0;-4.25,7.3612,0;
Duplicates	ChEBI187350_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187350_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187350_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187350_s0.sdf