CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189282 (103531)

Formula C₂₅H₄₃NO₂

MW 389.62

InChIKey AMQKYUDWPCUALW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 20

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 6.363

PSA 40.54

MR 124.651

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.3639

PM7_Total_Energy_ev -4427.92991

PM7_Electronic_Energy_ev -43179.11298

PM7_Dipole_Debye 3.38664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev 0.947

PM7_COSMO_Area_square_ang 441.21

PM7_COSMO_Volue_cubic_ang 589.36

PM7_Electron_Affinity_ev -0.947

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 10.33

PM7_Global_Hardness_ev 5.165

PM7_Global_Softness_ev 0.1936108422071636

PM7_Chemical_Potential_ev -4.218

PM7_Electronigativity_ev 4.218

PM7_Back_Donation_Energy_ev -1.29125

PM7_Electrophilicity_ev 1.7223159728944821

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethyl)-~{N}-propyl-icosa-5,8,11,14-tetraenamide

SMILES C(=CCC=CCCCC(=O)N(CCC)CCO)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N(CCO)CCC

InChI 1/C25H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)26(22-4-2)23-24-27/h8-9,11-12,14-15,17-18,27H,3-7,10,13,16,19-24H2,1-2H3

InChI_3D 1S/C25H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)26(22-4-2)23-24-27/h8-9,11-12,14-15,17-18,27H,3-7,10,13,16,19-24H2,1-2H3/b9-8-,12-11-,15-14-,18-17-

AuxInfo 1/0/N:10,11,18,19,22,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,23,24,25,9,26,28,27/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;;s24;s9s23s24;d9;s25;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s24;s24;s25;s25;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;1.5,-2.5981,0;2,3.4641,0;3.5,-6.0622,0;7,3.4641,0;6,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;2,-3.4641,0;3,3.4641,0;3,-5.1962,0;6,3.4641,0;5.5,-4.3301,0;2.5,-4.3301,0;4,3.4641,0;5,3.4641,0;5,-5.1962,0;5,-6.9282,0;5.5,-7.7942,0;4.5,-6.0622,0;3,-6.9282,0;6,-8.6603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;.25,-3.0311,0;1.75,2.1651,0;1.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;5.567,-3.2141,0;6.433,-3.7141,0;6.25,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;1.567,-3.7141,0;2.433,-3.2141,0;3,2.9641,0;3,3.9641,0;3.433,-4.9462,0;2.567,-5.4462,0;6,3.9641,0;6,2.9641,0;5.933,-4.5801,0;5.067,-4.0801,0;2.067,-4.5801,0;2.933,-4.0801,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;5.433,-5.4462,0;4.567,-4.9462,0;4.567,-7.1782,0;5.433,-6.6782,0;5.933,-7.5442,0;5.067,-8.0442,0;6.5,-8.6603,0;

Duplicates ChEBI189282

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189282.sdf

Formula	C₂₅H₄₃NO₂
MW	389.62
InChIKey	AMQKYUDWPCUALW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	20
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	6.363
PSA	40.54
MR	124.651
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.3639
PM7_Total_Energy_ev	-4427.92991
PM7_Electronic_Energy_ev	-43179.11298
PM7_Dipole_Debye	3.38664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	0.947
PM7_COSMO_Area_square_ang	441.21
PM7_COSMO_Volue_cubic_ang	589.36
PM7_Electron_Affinity_ev	-0.947
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	10.33
PM7_Global_Hardness_ev	5.165
PM7_Global_Softness_ev	0.1936108422071636
PM7_Chemical_Potential_ev	-4.218
PM7_Electronigativity_ev	4.218
PM7_Back_Donation_Energy_ev	-1.29125
PM7_Electrophilicity_ev	1.7223159728944821
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethyl)-~{N}-propyl-icosa-5,8,11,14-tetraenamide
SMILES	C(=CCC=CCCCC(=O)N(CCC)CCO)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N(CCO)CCC
InChI	1/C25H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)26(22-4-2)23-24-27/h8-9,11-12,14-15,17-18,27H,3-7,10,13,16,19-24H2,1-2H3
InChI_3D	1S/C25H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)26(22-4-2)23-24-27/h8-9,11-12,14-15,17-18,27H,3-7,10,13,16,19-24H2,1-2H3/b9-8-,12-11-,15-14-,18-17-
AuxInfo	1/0/N:10,11,18,19,22,21,16,8,6,14,4,2,12,1,3,13,5,7,15,20,17,23,24,25,9,26,28,27/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s15s17;s16;s18s21;s19;;s24;s9s23s24;d9;s25;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s24;s24;s25;s25;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;1.5,-2.5981,0;2,3.4641,0;3.5,-6.0622,0;7,3.4641,0;6,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;2,-3.4641,0;3,3.4641,0;3,-5.1962,0;6,3.4641,0;5.5,-4.3301,0;2.5,-4.3301,0;4,3.4641,0;5,3.4641,0;5,-5.1962,0;5,-6.9282,0;5.5,-7.7942,0;4.5,-6.0622,0;3,-6.9282,0;6,-8.6603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;.25,-3.0311,0;1.75,2.1651,0;1.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;5.567,-3.2141,0;6.433,-3.7141,0;6.25,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.5,2.0981,0;.5,3.0981,0;1.567,-3.7141,0;2.433,-3.2141,0;3,2.9641,0;3,3.9641,0;3.433,-4.9462,0;2.567,-5.4462,0;6,3.9641,0;6,2.9641,0;5.933,-4.5801,0;5.067,-4.0801,0;2.067,-4.5801,0;2.933,-4.0801,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;5.433,-5.4462,0;4.567,-4.9462,0;4.567,-7.1782,0;5.433,-6.6782,0;5.933,-7.5442,0;5.067,-8.0442,0;6.5,-8.6603,0;
Duplicates	ChEBI189282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189282.sdf