CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180036 (95950)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey RFCSPHPIGYWVCG-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 20

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 8.09

logP 7.6689

PSA 37.3

MR 109.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.93339

PM7_Total_Energy_ev -3862.20191

PM7_Electronic_Energy_ev -33143.49432

PM7_Dipole_Debye 1.74781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 432.98

PM7_COSMO_Volue_cubic_ang 520.75

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 10.671

PM7_Global_Hardness_ev 5.3355

PM7_Global_Softness_ev 0.187423859057258

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -1.333875

PM7_Electrophilicity_ev 1.8762206213100927

OPENEYE_Name (~{Z})-docos-5-enoic acid

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

Canonical_SMILES CCCCCCCCCCCCCCCC/C=CCCCC(=O)O

InChI 1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h17-18H,2-16,19-21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h17-18H,2-16,19-21H2,1H3,(H,23,24)/b18-17-

AuxInfo 1/1/N:4,8,11,13,15,17,19,21,22,20,18,16,14,12,10,6,2,1,5,9,7,3,23,24/E:(23,24)/F:4,8,11,13,15,17,19,21,22,20,18,16,14,12,10,6,2,1,5,9,7,3,24,23/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d3;s3;s1;s2;s4;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:;-.5,-.866,0;-2,3.4641,0;7.5,-14.7224,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;7,-13.8564,0;-1,1.7321,0;.5,-2.5981,0;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;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1,-.866,0;7.933,-14.4724,0;7.067,-14.9724,0;7.75,-15.1555,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;6.567,-14.1064,0;7.433,-13.6064,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;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;-3.25,3.8971,0;

Duplicates ChEBI180036

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180036.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	RFCSPHPIGYWVCG-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	20
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	8.09
logP	7.6689
PSA	37.3
MR	109.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.93339
PM7_Total_Energy_ev	-3862.20191
PM7_Electronic_Energy_ev	-33143.49432
PM7_Dipole_Debye	1.74781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	432.98
PM7_COSMO_Volue_cubic_ang	520.75
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	10.671
PM7_Global_Hardness_ev	5.3355
PM7_Global_Softness_ev	0.187423859057258
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-1.333875
PM7_Electrophilicity_ev	1.8762206213100927
OPENEYE_Name	(~{Z})-docos-5-enoic acid
SMILES	C(=CCCCCCCCCCCCCCCCC)CCCC(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=CCCCC(=O)O
InChI	1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h17-18H,2-16,19-21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h17-18H,2-16,19-21H2,1H3,(H,23,24)/b18-17-
AuxInfo	1/1/N:4,8,11,13,15,17,19,21,22,20,18,16,14,12,10,6,2,1,5,9,7,3,23,24/E:(23,24)/F:4,8,11,13,15,17,19,21,22,20,18,16,14,12,10,6,2,1,5,9,7,3,24,23/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d3;s3;s1;s2;s4;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:;-.5,-.866,0;-2,3.4641,0;7.5,-14.7224,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;7,-13.8564,0;-1,1.7321,0;.5,-2.5981,0;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;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1,-.866,0;7.933,-14.4724,0;7.067,-14.9724,0;7.75,-15.1555,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;6.567,-14.1064,0;7.433,-13.6064,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;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;-3.25,3.8971,0;
Duplicates	ChEBI180036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180036.sdf