CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28941 (8501)

Formula C₂₂H₄₄O₂

MW 340.59

InChIKey UKMSUNONTOPOIO-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 21

Unbranched_Chain 21

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 9.15

logP 7.8929

PSA 37.3

MR 109.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.59415

PM7_Total_Energy_ev -3890.0436

PM7_Electronic_Energy_ev -28741.2103

PM7_Dipole_Debye 1.91586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.84

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 490.7

PM7_COSMO_Volue_cubic_ang 512

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.84

PM7_Energy_Gap_ev 11.642

PM7_Global_Hardness_ev 5.821

PM7_Global_Softness_ev 0.17179178835251674

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -1.45525

PM7_Electrophilicity_ev 2.163748582717746

OPENEYE_Name docosanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,1,23,24/E:(23,24)/F:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,1,24,23/rA:68nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;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;s21;s21;s22;s22;s24;/rC:;15.4545,-11.2321,0;-.5,-.866,0;14.5884,-10.7321,0;-1,-1.7321,0;13.7224,-10.2321,0;-.134,-2.2321,0;12.8564,-9.7321,0;.7321,-2.7321,0;11.9904,-9.2321,0;1.5981,-3.2321,0;11.1243,-8.7321,0;2.4641,-3.7321,0;10.2583,-8.2321,0;3.3301,-4.2321,0;9.3923,-7.7321,0;4.1962,-4.7321,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;1,0,0;-.5,.866,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;-.25,1.299,0;

Duplicates ChEBI28941

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28941.sdf

Formula	C₂₂H₄₄O₂
MW	340.59
InChIKey	UKMSUNONTOPOIO-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	21
Unbranched_Chain	21
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	9.15
logP	7.8929
PSA	37.3
MR	109.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.59415
PM7_Total_Energy_ev	-3890.0436
PM7_Electronic_Energy_ev	-28741.2103
PM7_Dipole_Debye	1.91586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.84
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	490.7
PM7_COSMO_Volue_cubic_ang	512
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.84
PM7_Energy_Gap_ev	11.642
PM7_Global_Hardness_ev	5.821
PM7_Global_Softness_ev	0.17179178835251674
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-1.45525
PM7_Electrophilicity_ev	2.163748582717746
OPENEYE_Name	docosanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,1,23,24/E:(23,24)/F:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,1,24,23/rA:68nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;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;s21;s21;s22;s22;s24;/rC:;15.4545,-11.2321,0;-.5,-.866,0;14.5884,-10.7321,0;-1,-1.7321,0;13.7224,-10.2321,0;-.134,-2.2321,0;12.8564,-9.7321,0;.7321,-2.7321,0;11.9904,-9.2321,0;1.5981,-3.2321,0;11.1243,-8.7321,0;2.4641,-3.7321,0;10.2583,-8.2321,0;3.3301,-4.2321,0;9.3923,-7.7321,0;4.1962,-4.7321,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;1,0,0;-.5,.866,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;-.25,1.299,0;
Duplicates	ChEBI28941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28941.sdf