CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191272_p0 (2533568)

Formula C₁₈H₃₈N₂O

MW 298.51

InChIKey JJKLIVJYSIQYCA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 5.4881

PSA 55.12

MR 94.3491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.57795

PM7_Total_Energy_ev -3393.93466

PM7_Electronic_Energy_ev -26195.77606

PM7_Dipole_Debye 2.77

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev 1.434

PM7_COSMO_Area_square_ang 415.21

PM7_COSMO_Volue_cubic_ang 443.57

PM7_Electron_Affinity_ev -1.434

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 10.874

PM7_Global_Hardness_ev 5.437

PM7_Global_Softness_ev 0.18392495861688432

PM7_Chemical_Potential_ev -4.003

PM7_Electronigativity_ev 4.003

PM7_Back_Donation_Energy_ev -1.35925

PM7_Electrophilicity_ev 1.4736075961007908

OPENEYE_Name (2~{S})-2-amino-~{N}-dodecyl-4-methyl-pentanamide

SMILES C(=O)(C(CC(C)C)N)NCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](CC(C)C)N

InChI 1/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-20-18(21)17(19)15-16(2)3/h16-17H,4-15,19H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-20-18(21)17(19)15-16(2)3/h16-17H,4-15,19H2,1-3H3,(H,20,21)/t17-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,18,17,1,19,20,21/E:(2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s14;s1s15;s3s4s15;s17;s1s16;d1;s2;s2;s2;s3;s3;s3;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;s18;s19;s19;s20;/rC:;5.5,11.2583,0;-2.366,-2.0981,0;-2,-3.4641,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;-1,-1.7321,0;0,1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;

Duplicates CHEMBL5191272_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p0.sdf

Formula	C₁₈H₃₈N₂O
MW	298.51
InChIKey	JJKLIVJYSIQYCA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	5.4881
PSA	55.12
MR	94.3491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.57795
PM7_Total_Energy_ev	-3393.93466
PM7_Electronic_Energy_ev	-26195.77606
PM7_Dipole_Debye	2.77
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	1.434
PM7_COSMO_Area_square_ang	415.21
PM7_COSMO_Volue_cubic_ang	443.57
PM7_Electron_Affinity_ev	-1.434
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	10.874
PM7_Global_Hardness_ev	5.437
PM7_Global_Softness_ev	0.18392495861688432
PM7_Chemical_Potential_ev	-4.003
PM7_Electronigativity_ev	4.003
PM7_Back_Donation_Energy_ev	-1.35925
PM7_Electrophilicity_ev	1.4736075961007908
OPENEYE_Name	(2~{S})-2-amino-~{N}-dodecyl-4-methyl-pentanamide
SMILES	C(=O)(C(CC(C)C)N)NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CC(C)C)N
InChI	1/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-20-18(21)17(19)15-16(2)3/h16-17H,4-15,19H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-20-18(21)17(19)15-16(2)3/h16-17H,4-15,19H2,1-3H3,(H,20,21)/t17-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,18,17,1,19,20,21/E:(2,3)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s14;s1s15;s3s4s15;s17;s1s16;d1;s2;s2;s2;s3;s3;s3;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;s18;s19;s19;s20;/rC:;5.5,11.2583,0;-2.366,-2.0981,0;-2,-3.4641,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;-1,-1.7321,0;0,1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;
Duplicates	CHEMBL5191272_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p0.sdf