CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189315 (103562)

Formula C₁₉H₃₈N₂O₂

MW 326.52

InChIKey UVKMFKKUUNDYDW-BDGWVKIONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.8235

PSA 58.2

MR 99.4504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.53895

PM7_Total_Energy_ev -3812.46059

PM7_Electronic_Energy_ev -32933.88645

PM7_Dipole_Debye 7.22296

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 1.442

PM7_COSMO_Area_square_ang 407.52

PM7_COSMO_Volue_cubic_ang 478.15

PM7_Electron_Affinity_ev -1.442

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 10.985

PM7_Global_Hardness_ev 5.4925

PM7_Global_Softness_ev 0.18206645425580337

PM7_Chemical_Potential_ev -4.0505

PM7_Electronigativity_ev 4.0505

PM7_Back_Donation_Energy_ev -1.373125

PM7_Electrophilicity_ev 1.493541215293582

OPENEYE_Name 2-propyl-~{N}-[3-(2-propylpentanoylamino)propyl]pentanamide

SMILES C(=O)(C(CCC)CCC)NCCCNC(=O)C(CCC)CCC

Canonical_SMILES CCCC(C(=O)NCCCNC(=O)C(CCC)CCC)CCC

InChI 1/C19H38N2O2/c1-5-10-16(11-6-2)18(22)20-14-9-15-21-19(23)17(12-7-3)13-8-4/h16-17H,5-15H2,1-4H3,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C19H38N2O2/c1-5-10-16(11-6-2)18(22)20-14-9-15-21-19(23)17(12-7-3)13-8-4/h16-17H,5-15H2,1-4H3,(H,20,22)(H,21,23)

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,15,11,12,13,14,16,17,18,19,1,2,20,21,22,23/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/gE:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s7;s8;s9;s10;;s15;s15;s1s11s12;s2s13s14;s1s16;s2s17;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s20;s21;/rC:;1,5.1962,0;2.0981,-2.366,0;-3.0981,.634,0;.268,7.9282,0;4.0981,4.5622,0;1.2321,-1.866,0;-2.2321,.134,0;-.232,7.0622,0;3.2321,5.0622,0;.366,-1.366,0;-1.366,-.366,0;.634,6.5622,0;2.366,5.5622,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.5,-.866,0;1.5,6.0622,0;-.5,.866,0;1.5,4.3301,0;1,0,0;0,5.1962,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;-.1651,8.1782,0;.701,7.6782,0;.518,8.3612,0;3.8481,4.1292,0;4.3481,4.9952,0;4.5311,4.3122,0;.9821,-2.299,0;1.4821,-1.433,0;-1.9821,.567,0;-2.4821,-.299,0;-.482,6.6292,0;-.6651,7.3122,0;2.9821,4.6292,0;3.4821,5.4952,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;.884,6.9952,0;.384,6.1292,0;2.116,5.1292,0;2.616,5.9952,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.75,-1.299,0;1.75,6.4952,0;-1,.866,0;2,4.3301,0;

Duplicates ChEBI189315

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189315.sdf

Formula	C₁₉H₃₈N₂O₂
MW	326.52
InChIKey	UVKMFKKUUNDYDW-BDGWVKIONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.8235
PSA	58.2
MR	99.4504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.53895
PM7_Total_Energy_ev	-3812.46059
PM7_Electronic_Energy_ev	-32933.88645
PM7_Dipole_Debye	7.22296
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	1.442
PM7_COSMO_Area_square_ang	407.52
PM7_COSMO_Volue_cubic_ang	478.15
PM7_Electron_Affinity_ev	-1.442
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	10.985
PM7_Global_Hardness_ev	5.4925
PM7_Global_Softness_ev	0.18206645425580337
PM7_Chemical_Potential_ev	-4.0505
PM7_Electronigativity_ev	4.0505
PM7_Back_Donation_Energy_ev	-1.373125
PM7_Electrophilicity_ev	1.493541215293582
OPENEYE_Name	2-propyl-~{N}-[3-(2-propylpentanoylamino)propyl]pentanamide
SMILES	C(=O)(C(CCC)CCC)NCCCNC(=O)C(CCC)CCC
Canonical_SMILES	CCCC(C(=O)NCCCNC(=O)C(CCC)CCC)CCC
InChI	1/C19H38N2O2/c1-5-10-16(11-6-2)18(22)20-14-9-15-21-19(23)17(12-7-3)13-8-4/h16-17H,5-15H2,1-4H3,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C19H38N2O2/c1-5-10-16(11-6-2)18(22)20-14-9-15-21-19(23)17(12-7-3)13-8-4/h16-17H,5-15H2,1-4H3,(H,20,22)(H,21,23)
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,15,11,12,13,14,16,17,18,19,1,2,20,21,22,23/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/gE:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s7;s8;s9;s10;;s15;s15;s1s11s12;s2s13s14;s1s16;s2s17;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s20;s21;/rC:;1,5.1962,0;2.0981,-2.366,0;-3.0981,.634,0;.268,7.9282,0;4.0981,4.5622,0;1.2321,-1.866,0;-2.2321,.134,0;-.232,7.0622,0;3.2321,5.0622,0;.366,-1.366,0;-1.366,-.366,0;.634,6.5622,0;2.366,5.5622,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.5,-.866,0;1.5,6.0622,0;-.5,.866,0;1.5,4.3301,0;1,0,0;0,5.1962,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;-.1651,8.1782,0;.701,7.6782,0;.518,8.3612,0;3.8481,4.1292,0;4.3481,4.9952,0;4.5311,4.3122,0;.9821,-2.299,0;1.4821,-1.433,0;-1.9821,.567,0;-2.4821,-.299,0;-.482,6.6292,0;-.6651,7.3122,0;2.9821,4.6292,0;3.4821,5.4952,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;.884,6.9952,0;.384,6.1292,0;2.116,5.1292,0;2.616,5.9952,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.75,-1.299,0;1.75,6.4952,0;-1,.866,0;2,4.3301,0;
Duplicates	ChEBI189315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189315.sdf