CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28822 (8428)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey VKOBVWXKNCXXDE-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 19

Unbranched_Chain 19

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 8.16

logP 7.1127

PSA 37.3

MR 100.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.61159

PM7_Total_Energy_ev -3590.12248

PM7_Electronic_Energy_ev -25640.71509

PM7_Dipole_Debye 1.91193

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.868

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 450.7

PM7_COSMO_Volue_cubic_ang 468.29

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.868

PM7_Energy_Gap_ev 11.67

PM7_Global_Hardness_ev 5.835

PM7_Global_Softness_ev 0.1713796058269066

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.45875

PM7_Electrophilicity_ev 2.1706160239931447

OPENEYE_Name icosanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,5,3,1,21,22/E:(21,22)/F:2,4,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,5,3,1,22,21/rA:62nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;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;s22;/rC:;13.7224,-10.2321,0;-.5,-.866,0;12.8564,-9.7321,0;-1,-1.7321,0;11.9904,-9.2321,0;-.134,-2.2321,0;11.1244,-8.7321,0;.7321,-2.7321,0;10.2583,-8.2321,0;1.5981,-3.2321,0;9.3923,-7.7321,0;2.4641,-3.7321,0;8.5263,-7.2321,0;3.3301,-4.2321,0;7.6603,-6.7321,0;4.1962,-4.7321,0;6.7942,-6.2321,0;5.0622,-5.2321,0;5.9282,-5.7321,0;1,0,0;-.5,.866,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;-.067,-1.116,0;-.933,-.616,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;7.4103,-7.1651,0;7.9103,-6.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.6782,-6.1651,0;6.1782,-5.299,0;-.25,1.299,0;

Duplicates ChEBI28822

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28822.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	VKOBVWXKNCXXDE-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	19
Unbranched_Chain	19
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	8.16
logP	7.1127
PSA	37.3
MR	100.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.61159
PM7_Total_Energy_ev	-3590.12248
PM7_Electronic_Energy_ev	-25640.71509
PM7_Dipole_Debye	1.91193
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.868
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	450.7
PM7_COSMO_Volue_cubic_ang	468.29
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.868
PM7_Energy_Gap_ev	11.67
PM7_Global_Hardness_ev	5.835
PM7_Global_Softness_ev	0.1713796058269066
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.45875
PM7_Electrophilicity_ev	2.1706160239931447
OPENEYE_Name	icosanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,5,3,1,21,22/E:(21,22)/F:2,4,6,8,10,12,14,16,18,20,19,17,15,13,11,9,7,5,3,1,22,21/rA:62nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;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;s22;/rC:;13.7224,-10.2321,0;-.5,-.866,0;12.8564,-9.7321,0;-1,-1.7321,0;11.9904,-9.2321,0;-.134,-2.2321,0;11.1244,-8.7321,0;.7321,-2.7321,0;10.2583,-8.2321,0;1.5981,-3.2321,0;9.3923,-7.7321,0;2.4641,-3.7321,0;8.5263,-7.2321,0;3.3301,-4.2321,0;7.6603,-6.7321,0;4.1962,-4.7321,0;6.7942,-6.2321,0;5.0622,-5.2321,0;5.9282,-5.7321,0;1,0,0;-.5,.866,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;-.067,-1.116,0;-.933,-.616,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;7.4103,-7.1651,0;7.9103,-6.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.6782,-6.1651,0;6.1782,-5.299,0;-.25,1.299,0;
Duplicates	ChEBI28822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28822.sdf