CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180196 (96097)

Formula C₂₈H₄₂O₂

MW 410.64

InChIKey FQYWAQLILQWTQT-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 20

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 7.13

logP 8.6655

PSA 37.3

MR 135.164

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.31738

PM7_Total_Energy_ev -4595.40661

PM7_Electronic_Energy_ev -44144.72342

PM7_Dipole_Debye 1.62865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 473.99

PM7_COSMO_Volue_cubic_ang 615.94

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 10.233

PM7_Global_Hardness_ev 5.1165

PM7_Global_Softness_ev 0.1954461057363432

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -1.279125

PM7_Electrophilicity_ev 1.8419449086289457

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

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

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

InChI 1/C28H42O2/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/h6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2-5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C28H42O2/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/h6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2-5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-

AuxInfo 1/1/N:16,26,28,27,24,14,12,22,10,8,20,6,4,18,2,1,17,3,5,19,7,9,21,11,13,23,25,15,29,30/E:(29,30)/F:16,26,28,27,24,14,12,22,10,8,20,6,4,18,2,1,17,3,5,19,7,9,21,11,13,23,25,15,30,29/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;w11;w12;;;s1s3;s2s4;s5s7;s6s8;s9s11;s10s12;s13;s14;s15s23;s16;s24;s26s27;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-2,6.9282,0;-4.5,-4.3301,0;-1.5,7.7942,0;-5,-5.1962,0;-3,10.3923,0;-10,-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;-2.5,9.5263,0;-9,-5.1962,0;-7,-5.1962,0;-8,-5.1962,0;-2.5,11.2583,0;-4,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-2.25,-4.7631,0;-2.5,6.9282,0;-4.75,-3.8971,0;-1,7.7942,0;-4.75,-5.6292,0;-10,-4.6962,0;-10,-5.6962,0;-10.5,-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;-2.067,9.7763,0;-2.933,9.2763,0;-9,-5.6962,0;-9,-4.6962,0;-7,-4.6962,0;-7,-5.6962,0;-8,-5.6962,0;-8,-4.6962,0;-4.25,10.8253,0;

Duplicates ChEBI180196

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180196.sdf

Formula	C₂₈H₄₂O₂
MW	410.64
InChIKey	FQYWAQLILQWTQT-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	20
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	7.13
logP	8.6655
PSA	37.3
MR	135.164
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.31738
PM7_Total_Energy_ev	-4595.40661
PM7_Electronic_Energy_ev	-44144.72342
PM7_Dipole_Debye	1.62865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	473.99
PM7_COSMO_Volue_cubic_ang	615.94
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	10.233
PM7_Global_Hardness_ev	5.1165
PM7_Global_Softness_ev	0.1954461057363432
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-1.279125
PM7_Electrophilicity_ev	1.8419449086289457
OPENEYE_Name	(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z},22~{Z})-octacosa-4,7,10,13,16,19,22-heptaenoic acid
SMILES	C(=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC=CCCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
InChI	1/C28H42O2/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/h6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2-5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C28H42O2/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/h6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2-5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-
AuxInfo	1/1/N:16,26,28,27,24,14,12,22,10,8,20,6,4,18,2,1,17,3,5,19,7,9,21,11,13,23,25,15,29,30/E:(29,30)/F:16,26,28,27,24,14,12,22,10,8,20,6,4,18,2,1,17,3,5,19,7,9,21,11,13,23,25,15,30,29/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;w11;w12;;;s1s3;s2s4;s5s7;s6s8;s9s11;s10s12;s13;s14;s15s23;s16;s24;s26s27;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-2,6.9282,0;-4.5,-4.3301,0;-1.5,7.7942,0;-5,-5.1962,0;-3,10.3923,0;-10,-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;-2.5,9.5263,0;-9,-5.1962,0;-7,-5.1962,0;-8,-5.1962,0;-2.5,11.2583,0;-4,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-2.25,-4.7631,0;-2.5,6.9282,0;-4.75,-3.8971,0;-1,7.7942,0;-4.75,-5.6292,0;-10,-4.6962,0;-10,-5.6962,0;-10.5,-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;-2.067,9.7763,0;-2.933,9.2763,0;-9,-5.6962,0;-9,-4.6962,0;-7,-4.6962,0;-7,-5.6962,0;-8,-5.6962,0;-8,-4.6962,0;-4.25,10.8253,0;
Duplicates	ChEBI180196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180196.sdf