CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188860 (2530872)

Formula C₁₆H₂₅N₃O₂

MW 291.39

InChIKey WVSZQHAMBUUAOG-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.3101

PSA 70.23

MR 83.8566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.43728

PM7_Total_Energy_ev -3452.4936

PM7_Electronic_Energy_ev -23922.63758

PM7_Dipole_Debye 2.51428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 364.64

PM7_COSMO_Volue_cubic_ang 383.88

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.817199982367462

OPENEYE_Name ~{N}-[[4-[(hexylamino)carbamoyl]phenyl]methyl]acetamide

SMILES c1cc(ccc1C(=O)NNCCCCCC)CNC(=O)C

Canonical_SMILES CCCCCCNNC(=O)c1ccc(cc1)CNC(=O)C

InChI 1/C16H25N3O2/c1-3-4-5-6-11-18-19-16(21)15-9-7-14(8-10-15)12-17-13(2)20/h7-10,18H,3-6,11-12H2,1-2H3,(H,17,20)(H,19,21)/f/h17,19H

InChI_3D 1S/C16H25N3O2/c1-3-4-5-6-11-18-19-16(21)15-9-7-14(8-10-15)12-17-13(2)20/h7-10,18H,3-6,11-12H2,1-2H3,(H,17,20)(H,19,21)

AuxInfo 1/1/N:10,9,12,13,14,15,3,4,1,2,16,11,8,6,5,7,18,19,17,21,20/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s6;s10;s12;s13;s14;s15;s7;s8s11;s16s17;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.5104,0;-.866,5.5104,0;-6.0622,-5.5,0;0,3.0104,0;-5.1962,-5,0;-4.3301,-4.5,0;-3.4641,-4,0;-2.5981,-3.5,0;-1.7321,-3,0;-.866,-1.5,0;0,4.0104,0;-.866,-2.5,0;.866,-1.5,0;-1.7321,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-6.3122,-5.067,0;-5.8122,-5.933,0;-6.4952,-5.75,0;-.5,3.0104,0;.5,3.0104,0;-4.9462,-5.433,0;-5.4462,-4.567,0;-4.0801,-4.933,0;-4.5801,-4.067,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-2.3481,-3.933,0;-2.8481,-3.067,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-1.299,-1.25,0;.433,4.2604,0;-.433,-2.75,0;

Duplicates CHEMBL5188860

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188860.sdf

Formula	C₁₆H₂₅N₃O₂
MW	291.39
InChIKey	WVSZQHAMBUUAOG-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.3101
PSA	70.23
MR	83.8566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.43728
PM7_Total_Energy_ev	-3452.4936
PM7_Electronic_Energy_ev	-23922.63758
PM7_Dipole_Debye	2.51428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	364.64
PM7_COSMO_Volue_cubic_ang	383.88
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.817199982367462
OPENEYE_Name	~{N}-[[4-[(hexylamino)carbamoyl]phenyl]methyl]acetamide
SMILES	c1cc(ccc1C(=O)NNCCCCCC)CNC(=O)C
Canonical_SMILES	CCCCCCNNC(=O)c1ccc(cc1)CNC(=O)C
InChI	1/C16H25N3O2/c1-3-4-5-6-11-18-19-16(21)15-9-7-14(8-10-15)12-17-13(2)20/h7-10,18H,3-6,11-12H2,1-2H3,(H,17,20)(H,19,21)/f/h17,19H
InChI_3D	1S/C16H25N3O2/c1-3-4-5-6-11-18-19-16(21)15-9-7-14(8-10-15)12-17-13(2)20/h7-10,18H,3-6,11-12H2,1-2H3,(H,17,20)(H,19,21)
AuxInfo	1/1/N:10,9,12,13,14,15,3,4,1,2,16,11,8,6,5,7,18,19,17,21,20/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;s6;s10;s12;s13;s14;s15;s7;s8s11;s16s17;d7;d8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,4.5104,0;-.866,5.5104,0;-6.0622,-5.5,0;0,3.0104,0;-5.1962,-5,0;-4.3301,-4.5,0;-3.4641,-4,0;-2.5981,-3.5,0;-1.7321,-3,0;-.866,-1.5,0;0,4.0104,0;-.866,-2.5,0;.866,-1.5,0;-1.7321,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;-6.3122,-5.067,0;-5.8122,-5.933,0;-6.4952,-5.75,0;-.5,3.0104,0;.5,3.0104,0;-4.9462,-5.433,0;-5.4462,-4.567,0;-4.0801,-4.933,0;-4.5801,-4.067,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-2.3481,-3.933,0;-2.8481,-3.067,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-1.299,-1.25,0;.433,4.2604,0;-.433,-2.75,0;
Duplicates	CHEMBL5188860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188860.sdf