CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183424_p7 (98238)

Formula C₂₂H₃₈NO₂

MW 348.55

InChIKey DLHLOYYQQGSXCC-JLSKJXIGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 17

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.9172

PSA 53.94

MR 111.222

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.782

PM7_Total_Energy_ev -3984.83648

PM7_Electronic_Energy_ev -37084.20052

PM7_Dipole_Debye 18.77787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.681

PM7_LUMO_Energy_ev -4.117

PM7_COSMO_Area_square_ang 373.47

PM7_COSMO_Volue_cubic_ang 529.26

PM7_Electron_Affinity_ev 4.117

PM7_Ionization_Energy_ev 11.681

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -7.899

PM7_Electronigativity_ev 7.899

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 8.248836726599682

OPENEYE_Name 2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxyethylammonium

SMILES C(=CCC=CCCCC(=O)OCC[NH3+])CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OCC[NH3+]

InChI 1/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/p+1/fC22H38NO2/h23H/q+1

InChI_3D 1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/p+1/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,9,23,24,25/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;s21;s21;d9;s9s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s23;s23;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;2.5,-9.5263,0;2,-8.6603,0;3,-10.3923,0;3,-6.9282,0;1.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,2.9641,0;3,3.9641,0;1.933,-5.8122,0;1.067,-6.3122,0;6,3.9641,0;6,2.9641,0;.567,-5.4462,0;1.433,-4.9462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;2.067,-9.7763,0;2.933,-9.2763,0;2.433,-8.4103,0;1.567,-8.9103,0;2.567,-10.6423,0;3.433,-10.1423,0;3.25,-10.8253,0;

Duplicates ChEBI183424_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183424_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183424_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183424_p7.sdf

Formula	C₂₂H₃₈NO₂
MW	348.55
InChIKey	DLHLOYYQQGSXCC-JLSKJXIGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	17
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.9172
PSA	53.94
MR	111.222
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.782
PM7_Total_Energy_ev	-3984.83648
PM7_Electronic_Energy_ev	-37084.20052
PM7_Dipole_Debye	18.77787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.681
PM7_LUMO_Energy_ev	-4.117
PM7_COSMO_Area_square_ang	373.47
PM7_COSMO_Volue_cubic_ang	529.26
PM7_Electron_Affinity_ev	4.117
PM7_Ionization_Energy_ev	11.681
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-7.899
PM7_Electronigativity_ev	7.899
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	8.248836726599682
OPENEYE_Name	2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxyethylammonium
SMILES	C(=CCC=CCCCC(=O)OCC[NH3+])CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OCC[NH3+]
InChI	1/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/p+1/fC22H38NO2/h23H/q+1
InChI_3D	1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/p+1/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,21,22,9,23,24,25/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;s21;s21;d9;s9s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s23;s23;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;2.5,-9.5263,0;2,-8.6603,0;3,-10.3923,0;3,-6.9282,0;1.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,2.9641,0;3,3.9641,0;1.933,-5.8122,0;1.067,-6.3122,0;6,3.9641,0;6,2.9641,0;.567,-5.4462,0;1.433,-4.9462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;2.067,-9.7763,0;2.933,-9.2763,0;2.433,-8.4103,0;1.567,-8.9103,0;2.567,-10.6423,0;3.433,-10.1423,0;3.25,-10.8253,0;
Duplicates	ChEBI183424_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183424_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183424_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183424_p7.sdf