CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181015_s0 (96735)

Formula C₂₄H₄₃NO₃

MW 393.61

InChIKey SWLNXMJZQXZBCB-LNNLXFCONA-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 11

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.7

logP 6.9873

PSA 58.56

MR 121.719

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.39343

PM7_Total_Energy_ev -4598.87732

PM7_Electronic_Energy_ev -41893.51532

PM7_Dipole_Debye 2.97561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 469.34

PM7_COSMO_Volue_cubic_ang 586.08

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.664298926414672

OPENEYE_Name (2~{E},4~{E},13~{S},14~{E})-13-hydroperoxy-~{N}-isobutyl-icosa-2,4,14-trienamide

SMILES C(=CC(=O)NCC(C)C)C=CCCCCCCCC(C=CCCCCC)OO

Canonical_SMILES CCCCC/C=C/[C@H](CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO

InChI 1/C24H43NO3/c1-4-5-6-12-15-18-23(28-27)19-16-13-10-8-7-9-11-14-17-20-24(26)25-21-22(2)3/h11,14-15,17-18,20,22-23,27H,4-10,12-13,16,19,21H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H43NO3/c1-4-5-6-12-15-18-23(28-27)19-16-13-10-8-7-9-11-14-17-20-24(26)25-21-22(2)3/h11,14-15,17-18,20,22-23,27H,4-10,12-13,16,19,21H2,1-3H3,(H,25,26)/b14-11+,18-15+,20-17+/t23-/m1/s1

AuxInfo 1/1/N:8,9,10,13,16,15,14,17,11,18,4,12,19,3,5,20,1,6,21,2,22,24,23,7,25,26,27,28/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;;;s4;s5;s8;s11;s12;s13s15;s14;s17;s18;s19;s20;;s6s21;s9s10s22;s7s22;d7;;s23s27;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;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;s24;s25;s27;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;9.5,2.5981,0;9,1.7321,0;0,-1.7321,0;14.5,2.5981,0;2.866,-2.9641,0;2.5,-4.3301,0;1,1.7321,0;10.5,2.5981,0;13.5,2.5981,0;2,1.732,0;11.5,2.5981,0;12.5,2.5981,0;3,1.732,0;4,1.732,0;5,1.732,0;6,1.732,0;7,1.732,0;1.5,-2.5981,0;8,1.732,0;2,-3.4641,0;1,-1.7321,0;-.5,-2.5981,0;7.134,3.232,0;8,2.732,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;9.25,3.0311,0;9.25,1.299,0;14.5,2.0981,0;14.5,3.0981,0;15,2.5981,0;2.616,-2.5311,0;3.116,-3.3971,0;3.299,-2.7141,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;1,1.2321,0;1,2.2321,0;10.5,2.0981,0;10.5,3.0981,0;13.5,3.0981,0;13.5,2.0981,0;2,1.232,0;2,2.232,0;11.5,2.0981,0;11.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;3,1.232,0;3,2.232,0;4,1.232,0;4,2.232,0;5,1.232,0;5,2.232,0;6,1.232,0;6,2.232,0;7,1.232,0;7,2.232,0;1.067,-2.8481,0;1.933,-2.3481,0;8,1.232,0;1.567,-3.7141,0;1.25,-1.299,0;7.134,3.732,0;

Duplicates ChEBI181015_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181015_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181015_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181015_s0.sdf

Formula	C₂₄H₄₃NO₃
MW	393.61
InChIKey	SWLNXMJZQXZBCB-LNNLXFCONA-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	11
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.7
logP	6.9873
PSA	58.56
MR	121.719
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.39343
PM7_Total_Energy_ev	-4598.87732
PM7_Electronic_Energy_ev	-41893.51532
PM7_Dipole_Debye	2.97561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	469.34
PM7_COSMO_Volue_cubic_ang	586.08
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.664298926414672
OPENEYE_Name	(2~{E},4~{E},13~{S},14~{E})-13-hydroperoxy-~{N}-isobutyl-icosa-2,4,14-trienamide
SMILES	C(=CC(=O)NCC(C)C)C=CCCCCCCCC(C=CCCCCC)OO
Canonical_SMILES	CCCCC/C=C/[C@H](CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO
InChI	1/C24H43NO3/c1-4-5-6-12-15-18-23(28-27)19-16-13-10-8-7-9-11-14-17-20-24(26)25-21-22(2)3/h11,14-15,17-18,20,22-23,27H,4-10,12-13,16,19,21H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H43NO3/c1-4-5-6-12-15-18-23(28-27)19-16-13-10-8-7-9-11-14-17-20-24(26)25-21-22(2)3/h11,14-15,17-18,20,22-23,27H,4-10,12-13,16,19,21H2,1-3H3,(H,25,26)/b14-11+,18-15+,20-17+/t23-/m1/s1
AuxInfo	1/1/N:8,9,10,13,16,15,14,17,11,18,4,12,19,3,5,20,1,6,21,2,22,24,23,7,25,26,27,28/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;;;s4;s5;s8;s11;s12;s13s15;s14;s17;s18;s19;s20;;s6s21;s9s10s22;s7s22;d7;;s23s27;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;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;s24;s25;s27;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;9.5,2.5981,0;9,1.7321,0;0,-1.7321,0;14.5,2.5981,0;2.866,-2.9641,0;2.5,-4.3301,0;1,1.7321,0;10.5,2.5981,0;13.5,2.5981,0;2,1.732,0;11.5,2.5981,0;12.5,2.5981,0;3,1.732,0;4,1.732,0;5,1.732,0;6,1.732,0;7,1.732,0;1.5,-2.5981,0;8,1.732,0;2,-3.4641,0;1,-1.7321,0;-.5,-2.5981,0;7.134,3.232,0;8,2.732,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,2.1651,0;9.25,3.0311,0;9.25,1.299,0;14.5,2.0981,0;14.5,3.0981,0;15,2.5981,0;2.616,-2.5311,0;3.116,-3.3971,0;3.299,-2.7141,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;1,1.2321,0;1,2.2321,0;10.5,2.0981,0;10.5,3.0981,0;13.5,3.0981,0;13.5,2.0981,0;2,1.232,0;2,2.232,0;11.5,2.0981,0;11.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;3,1.232,0;3,2.232,0;4,1.232,0;4,2.232,0;5,1.232,0;5,2.232,0;6,1.232,0;6,2.232,0;7,1.232,0;7,2.232,0;1.067,-2.8481,0;1.933,-2.3481,0;8,1.232,0;1.567,-3.7141,0;1.25,-1.299,0;7.134,3.732,0;
Duplicates	ChEBI181015_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181015_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181015_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181015_s0.sdf