CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188064_p0 (102430)

Formula C₂₈H₄₀O₂

MW 408.62

InChIKey SOQKXJABGLKWQX-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 19

Unbranched_Chain 27

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 6.47

logP 8.4415

PSA 37.3

MR 134.69

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.60581

PM7_Total_Energy_ev -4567.66031

PM7_Electronic_Energy_ev -44616.7495

PM7_Dipole_Debye 1.65839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev 0.764

PM7_COSMO_Area_square_ang 443.33

PM7_COSMO_Volue_cubic_ang 617.85

PM7_Electron_Affinity_ev -0.764

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 10.22

PM7_Global_Hardness_ev 5.11

PM7_Global_Softness_ev 0.19569471624266144

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.2775

PM7_Electrophilicity_ev 1.8481131115459883

OPENEYE_Name (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z},22~{Z},25~{Z})-octacosa-4,7,10,13,16,19,22,25-octaenoic acid

SMILES C(=CCC=CCC=CCC=CCC)CC=CCC=CCC=CCC=CCCC(=O)O

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

InChI 1/C28H40O2/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)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C28H40O2/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)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-

AuxInfo 1/1/N:18,26,15,13,24,11,9,22,7,5,20,3,1,19,2,4,21,6,8,23,10,12,25,14,16,27,28,17,29,30/E:(29,30)/F:18,26,15,13,24,11,9,22,7,5,20,3,1,19,2,4,21,6,8,23,10,12,25,14,16,27,28,17,30,29/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;w13;w14;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s13;s12s14;s15s18;s16;s17s27;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-2,-3.4641,0;-2,6.9282,0;-2.5,-4.3301,0;-1.5,7.7942,0;-4.5,-4.3301,0;-2.5,9.5263,0;-5,-5.1962,0;-2,10.3923,0;-3.5,12.9904,0;-7,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-2,8.6603,0;-6,-5.1962,0;-2.5,11.2583,0;-3,12.1244,0;-3,13.8564,0;-4.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2.25,-3.0311,0;-2.5,6.9282,0;-2.25,-4.7631,0;-1,7.7942,0;-4.75,-3.8971,0;-3,9.5263,0;-4.75,-5.6292,0;-1.5,10.3923,0;-7,-4.6962,0;-7,-5.6962,0;-7.5,-5.1962,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-2.433,8.4103,0;-1.567,8.9103,0;-6,-4.6962,0;-6,-5.6962,0;-2.933,11.0083,0;-2.067,11.5083,0;-2.567,12.3744,0;-3.433,11.8744,0;-4.75,13.4234,0;

Duplicates ChEBI188064_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188064_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188064_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188064_p0.sdf

Formula	C₂₈H₄₀O₂
MW	408.62
InChIKey	SOQKXJABGLKWQX-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	19
Unbranched_Chain	27
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	6.47
logP	8.4415
PSA	37.3
MR	134.69
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.60581
PM7_Total_Energy_ev	-4567.66031
PM7_Electronic_Energy_ev	-44616.7495
PM7_Dipole_Debye	1.65839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	0.764
PM7_COSMO_Area_square_ang	443.33
PM7_COSMO_Volue_cubic_ang	617.85
PM7_Electron_Affinity_ev	-0.764
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	10.22
PM7_Global_Hardness_ev	5.11
PM7_Global_Softness_ev	0.19569471624266144
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.2775
PM7_Electrophilicity_ev	1.8481131115459883
OPENEYE_Name	(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z},22~{Z},25~{Z})-octacosa-4,7,10,13,16,19,22,25-octaenoic acid
SMILES	C(=CCC=CCC=CCC=CCC)CC=CCC=CCC=CCC=CCCC(=O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
InChI	1/C28H40O2/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)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C28H40O2/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)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-
AuxInfo	1/1/N:18,26,15,13,24,11,9,22,7,5,20,3,1,19,2,4,21,6,8,23,10,12,25,14,16,27,28,17,29,30/E:(29,30)/F:18,26,15,13,24,11,9,22,7,5,20,3,1,19,2,4,21,6,8,23,10,12,25,14,16,27,28,17,30,29/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;w13;w14;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s13;s12s14;s15s18;s16;s17s27;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-2,-3.4641,0;-2,6.9282,0;-2.5,-4.3301,0;-1.5,7.7942,0;-4.5,-4.3301,0;-2.5,9.5263,0;-5,-5.1962,0;-2,10.3923,0;-3.5,12.9904,0;-7,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-2,8.6603,0;-6,-5.1962,0;-2.5,11.2583,0;-3,12.1244,0;-3,13.8564,0;-4.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2.25,-3.0311,0;-2.5,6.9282,0;-2.25,-4.7631,0;-1,7.7942,0;-4.75,-3.8971,0;-3,9.5263,0;-4.75,-5.6292,0;-1.5,10.3923,0;-7,-4.6962,0;-7,-5.6962,0;-7.5,-5.1962,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-2.433,8.4103,0;-1.567,8.9103,0;-6,-4.6962,0;-6,-5.6962,0;-2.933,11.0083,0;-2.067,11.5083,0;-2.567,12.3744,0;-3.433,11.8744,0;-4.75,13.4234,0;
Duplicates	ChEBI188064_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188064_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188064_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188064_p0.sdf