CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107353_p0 (7845)

Formula C₁₆H₃₃N₃O₂

MW 299.46

InChIKey WNVRJUMUPANERF-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.5805

PSA 84.22

MR 87.7368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.34953

PM7_Total_Energy_ev -3562.23089

PM7_Electronic_Energy_ev -26960.05395

PM7_Dipole_Debye 1.20101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 0.483

PM7_COSMO_Area_square_ang 383.31

PM7_COSMO_Volue_cubic_ang 428.09

PM7_Electron_Affinity_ev -0.483

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 10.105

PM7_Global_Hardness_ev 5.0525

PM7_Global_Softness_ev 0.1979218208807521

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.263125

PM7_Electrophilicity_ev 2.0663364918357248

OPENEYE_Name 2-amino-~{N}-[2-(dodecylamino)-2-oxo-ethyl]acetamide

SMILES C(=O)(CN)NCC(=O)NCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCNC(=O)CNC(=O)CN

InChI 1/C16H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-16(21)14-19-15(20)13-17/h2-14,17H2,1H3,(H,18,21)(H,19,20)/f/h18-19H

InChI_3D 1S/C16H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-16(21)14-19-15(20)13-17/h2-14,17H2,1H3,(H,18,21)(H,19,20)

AuxInfo 1/1/N:3,6,7,8,9,10,11,12,13,14,15,16,4,5,1,2,17,19,18,20,21/F:m/rA:54nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s4;s1s5;s2s16;d1;d2;s3;s3;s3;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;s17;s18;s19;/rC:;.5,2.5981,0;6,13.8564,0;-.5,-.866,0;0,1.7321,0;5.5,12.9904,0;5,12.1244,0;4.5,11.2583,0;4,10.3923,0;3.5,9.5263,0;3,8.6603,0;2.5,7.7942,0;2,6.9282,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-1,-1.7321,0;-.5,.866,0;0,3.4641,0;1,0,0;1.5,2.5981,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;5.067,13.2404,0;5.933,12.7404,0;4.567,12.3744,0;5.433,11.8744,0;4.933,11.0083,0;4.067,11.5083,0;4.433,10.1423,0;3.567,10.6423,0;3.933,9.2763,0;3.067,9.7763,0;3.433,8.4103,0;2.567,8.9103,0;2.933,7.5442,0;2.067,8.0442,0;2.433,6.6782,0;1.567,7.1782,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;-1.5,-1.7321,0;-.75,-2.1651,0;-1,.866,0;-.5,3.4641,0;

Duplicates CHEMBL107353_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p0.sdf

Formula	C₁₆H₃₃N₃O₂
MW	299.46
InChIKey	WNVRJUMUPANERF-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.5805
PSA	84.22
MR	87.7368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.34953
PM7_Total_Energy_ev	-3562.23089
PM7_Electronic_Energy_ev	-26960.05395
PM7_Dipole_Debye	1.20101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	0.483
PM7_COSMO_Area_square_ang	383.31
PM7_COSMO_Volue_cubic_ang	428.09
PM7_Electron_Affinity_ev	-0.483
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	10.105
PM7_Global_Hardness_ev	5.0525
PM7_Global_Softness_ev	0.1979218208807521
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.263125
PM7_Electrophilicity_ev	2.0663364918357248
OPENEYE_Name	2-amino-~{N}-[2-(dodecylamino)-2-oxo-ethyl]acetamide
SMILES	C(=O)(CN)NCC(=O)NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)CNC(=O)CN
InChI	1/C16H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-16(21)14-19-15(20)13-17/h2-14,17H2,1H3,(H,18,21)(H,19,20)/f/h18-19H
InChI_3D	1S/C16H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-16(21)14-19-15(20)13-17/h2-14,17H2,1H3,(H,18,21)(H,19,20)
AuxInfo	1/1/N:3,6,7,8,9,10,11,12,13,14,15,16,4,5,1,2,17,19,18,20,21/F:m/rA:54nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s4;s1s5;s2s16;d1;d2;s3;s3;s3;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;s17;s18;s19;/rC:;.5,2.5981,0;6,13.8564,0;-.5,-.866,0;0,1.7321,0;5.5,12.9904,0;5,12.1244,0;4.5,11.2583,0;4,10.3923,0;3.5,9.5263,0;3,8.6603,0;2.5,7.7942,0;2,6.9282,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-1,-1.7321,0;-.5,.866,0;0,3.4641,0;1,0,0;1.5,2.5981,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;5.067,13.2404,0;5.933,12.7404,0;4.567,12.3744,0;5.433,11.8744,0;4.933,11.0083,0;4.067,11.5083,0;4.433,10.1423,0;3.567,10.6423,0;3.933,9.2763,0;3.067,9.7763,0;3.433,8.4103,0;2.567,8.9103,0;2.933,7.5442,0;2.067,8.0442,0;2.433,6.6782,0;1.567,7.1782,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;-1.5,-1.7321,0;-.75,-2.1651,0;-1,.866,0;-.5,3.4641,0;
Duplicates	CHEMBL107353_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107353_p0.sdf