CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180028 (95944)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey TWRNSCHKHQNZPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.24

logP 7.3672

PSA 26.3

MR 108.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.85835

PM7_Total_Energy_ev -3861.89964

PM7_Electronic_Energy_ev -34709.14754

PM7_Dipole_Debye 2.12853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev 1.146

PM7_COSMO_Area_square_ang 412.15

PM7_COSMO_Volue_cubic_ang 517.72

PM7_Electron_Affinity_ev -1.146

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 10.733

PM7_Global_Hardness_ev 5.3665

PM7_Global_Softness_ev 0.18634119072020872

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.341625

PM7_Electrophilicity_ev 1.6596124336159508

OPENEYE_Name [(~{Z})-octadec-7-enyl] butanoate

SMILES C(=CCCCCCCOC(=O)CCC)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCOC(=O)CCC

InChI 1/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h13-14H,3-12,15-21H2,1-2H3

InChI_3D 1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h13-14H,3-12,15-21H2,1-2H3/b14-13-

AuxInfo 1/0/N:5,4,10,9,13,16,18,19,17,14,11,6,1,2,7,12,15,20,21,8,22,3,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4s8;s5;s6;s7;s10;s11;s12;s13;s14;s16;s17s18;s15;s20;s21;d3;s3s22;s1;s2;s4;s4;s4;s5;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;/rC:;-.5,-.866,0;4,-6.9282,0;5.5,-9.5263,0;-5,8.6603,0;-.5,.866,0;0,-1.7321,0;4.5,-7.7942,0;5,-8.6603,0;-4.5,7.7942,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;4.5,-6.0622,0;3,-6.9282,0;.5,0,0;-1,-.866,0;5.067,-9.7763,0;5.933,-9.2763,0;5.75,-9.9593,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-8.0442,0;4.933,-7.5442,0;5.433,-8.4103,0;4.567,-8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;

Duplicates ChEBI180028

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180028.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180028.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180028.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	TWRNSCHKHQNZPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.24
logP	7.3672
PSA	26.3
MR	108.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.85835
PM7_Total_Energy_ev	-3861.89964
PM7_Electronic_Energy_ev	-34709.14754
PM7_Dipole_Debye	2.12853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	1.146
PM7_COSMO_Area_square_ang	412.15
PM7_COSMO_Volue_cubic_ang	517.72
PM7_Electron_Affinity_ev	-1.146
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	10.733
PM7_Global_Hardness_ev	5.3665
PM7_Global_Softness_ev	0.18634119072020872
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.341625
PM7_Electrophilicity_ev	1.6596124336159508
OPENEYE_Name	[(~{Z})-octadec-7-enyl] butanoate
SMILES	C(=CCCCCCCOC(=O)CCC)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCOC(=O)CCC
InChI	1/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h13-14H,3-12,15-21H2,1-2H3
InChI_3D	1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h13-14H,3-12,15-21H2,1-2H3/b14-13-
AuxInfo	1/0/N:5,4,10,9,13,16,18,19,17,14,11,6,1,2,7,12,15,20,21,8,22,3,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4s8;s5;s6;s7;s10;s11;s12;s13;s14;s16;s17s18;s15;s20;s21;d3;s3s22;s1;s2;s4;s4;s4;s5;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;/rC:;-.5,-.866,0;4,-6.9282,0;5.5,-9.5263,0;-5,8.6603,0;-.5,.866,0;0,-1.7321,0;4.5,-7.7942,0;5,-8.6603,0;-4.5,7.7942,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;4.5,-6.0622,0;3,-6.9282,0;.5,0,0;-1,-.866,0;5.067,-9.7763,0;5.933,-9.2763,0;5.75,-9.9593,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-8.0442,0;4.933,-7.5442,0;5.433,-8.4103,0;4.567,-8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;
Duplicates	ChEBI180028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180028.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180028.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180028.sdf