CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189153_p0 (2531204)

Formula C₁₇H₃₆N₂O

MW 284.48

InChIKey UEGMHPIJOZCPQU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 14

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 5.3

logP 5.098

PSA 55.12

MR 89.5421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.39474

PM7_Total_Energy_ev -3243.9781

PM7_Electronic_Energy_ev -24374.6605

PM7_Dipole_Debye 3.39076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev 1.319

PM7_COSMO_Area_square_ang 392.79

PM7_COSMO_Volue_cubic_ang 424.71

PM7_Electron_Affinity_ev -1.319

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 10.966

PM7_Global_Hardness_ev 5.483

PM7_Global_Softness_ev 0.1823819077147547

PM7_Chemical_Potential_ev -4.164

PM7_Electronigativity_ev 4.164

PM7_Back_Donation_Energy_ev -1.37075

PM7_Electrophilicity_ev 1.5811504650738646

OPENEYE_Name (2~{S})-2-amino-~{N}-dodecyl-3-methyl-butanamide

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

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

InChI 1/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(20)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(20)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3,(H,19,20)/t16-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,1,18,19,20/E:(2,3)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s4s16;s16;s1s15;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;s17;s18;s18;s19;/rC:;5.5,11.2583,0;-.134,-2.2321,0;-1.5,-2.5981,0;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;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;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;.433,1.4821,0;-.433,1.9821,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;

Duplicates CHEMBL5189153_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p0.sdf

Formula	C₁₇H₃₆N₂O
MW	284.48
InChIKey	UEGMHPIJOZCPQU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	14
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	5.3
logP	5.098
PSA	55.12
MR	89.5421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.39474
PM7_Total_Energy_ev	-3243.9781
PM7_Electronic_Energy_ev	-24374.6605
PM7_Dipole_Debye	3.39076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	1.319
PM7_COSMO_Area_square_ang	392.79
PM7_COSMO_Volue_cubic_ang	424.71
PM7_Electron_Affinity_ev	-1.319
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	10.966
PM7_Global_Hardness_ev	5.483
PM7_Global_Softness_ev	0.1823819077147547
PM7_Chemical_Potential_ev	-4.164
PM7_Electronigativity_ev	4.164
PM7_Back_Donation_Energy_ev	-1.37075
PM7_Electrophilicity_ev	1.5811504650738646
OPENEYE_Name	(2~{S})-2-amino-~{N}-dodecyl-3-methyl-butanamide
SMILES	C(=O)(C(C(C)C)N)NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](C(C)C)N
InChI	1/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(20)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(20)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3,(H,19,20)/t16-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,1,18,19,20/E:(2,3)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s4s16;s16;s1s15;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;s17;s18;s18;s19;/rC:;5.5,11.2583,0;-.134,-2.2321,0;-1.5,-2.5981,0;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;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;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;.433,1.4821,0;-.433,1.9821,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;
Duplicates	CHEMBL5189153_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p0.sdf