CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109127_s0_p0_t0 (9784)

Formula C₁₆H₁₉N₃O₂

MW 285.35

InChIKey OQXAFBFLDYTRFF-CQIYTRNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.4382

PSA 78.12

MR 81.8116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.38565

PM7_Total_Energy_ev -3369.39472

PM7_Electronic_Energy_ev -22277.6294

PM7_Dipole_Debye 7.41948

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 339.27

PM7_COSMO_Volue_cubic_ang 355.83

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.997325408618128

OPENEYE_Name ~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]furan-2-carboxamide

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccco2

Canonical_SMILES N=C(NC(=O)c1ccco1)NCCCCc1ccccc1

InChI 1/C16H19N3O2/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H3,17,18,19,20)/f/h17-19H

InChI_3D 1S/C16H19N3O2/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H3,17,18,19,20)

AuxInfo 1/1/N:1,2,3,14,15,4,5,6,13,7,16,8,9,10,11,12,17,19,18,20,21/E:(2,3)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;s9;s13;s14;s15;w12;s11s12;s12s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:10.3052,5.6799,0;10.0987,4.7014,0;9.5649,6.3522,0;;9.1423,4.3921,0;8.6084,6.0429,0;1.0015,0,0;-.3065,.9518,0;8.3923,5.0613,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;7.4408,4.7536,0;6.4893,4.4459,0;5.5378,4.1382,0;4.5863,3.8306,0;4.1678,1.8749,0;2.4741,2.2373,0;3.6348,3.5229,0;3.007,.5893,0;.5008,1.5426,0;10.7809,5.8337,0;10.4703,4.3668,0;9.6702,6.841,0;-.2944,-.4041,0;9.0391,3.9029,0;8.2383,6.3791,0;1.2949,-.4049,0;-.7821,1.1061,0;7.5946,4.2779,0;7.287,5.2294,0;6.6431,3.9702,0;6.3355,4.9217,0;5.6917,3.6625,0;5.384,4.614,0;4.7402,3.3548,0;4.4325,4.3063,0;4.6435,2.0287,0;2.103,2.5724,0;3.2637,3.858,0;

Duplicates CHEMBL109127_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109127_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109127_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109127_s0_p0_t0.sdf

Formula	C₁₆H₁₉N₃O₂
MW	285.35
InChIKey	OQXAFBFLDYTRFF-CQIYTRNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.4382
PSA	78.12
MR	81.8116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.38565
PM7_Total_Energy_ev	-3369.39472
PM7_Electronic_Energy_ev	-22277.6294
PM7_Dipole_Debye	7.41948
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	339.27
PM7_COSMO_Volue_cubic_ang	355.83
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.997325408618128
OPENEYE_Name	~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]furan-2-carboxamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccco2
Canonical_SMILES	N=C(NC(=O)c1ccco1)NCCCCc1ccccc1
InChI	1/C16H19N3O2/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H3,17,18,19,20)/f/h17-19H
InChI_3D	1S/C16H19N3O2/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H3,17,18,19,20)
AuxInfo	1/1/N:1,2,3,14,15,4,5,6,13,7,16,8,9,10,11,12,17,19,18,20,21/E:(2,3)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;s9;s13;s14;s15;w12;s11s12;s12s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:10.3052,5.6799,0;10.0987,4.7014,0;9.5649,6.3522,0;;9.1423,4.3921,0;8.6084,6.0429,0;1.0015,0,0;-.3065,.9518,0;8.3923,5.0613,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;7.4408,4.7536,0;6.4893,4.4459,0;5.5378,4.1382,0;4.5863,3.8306,0;4.1678,1.8749,0;2.4741,2.2373,0;3.6348,3.5229,0;3.007,.5893,0;.5008,1.5426,0;10.7809,5.8337,0;10.4703,4.3668,0;9.6702,6.841,0;-.2944,-.4041,0;9.0391,3.9029,0;8.2383,6.3791,0;1.2949,-.4049,0;-.7821,1.1061,0;7.5946,4.2779,0;7.287,5.2294,0;6.6431,3.9702,0;6.3355,4.9217,0;5.6917,3.6625,0;5.384,4.614,0;4.7402,3.3548,0;4.4325,4.3063,0;4.6435,2.0287,0;2.103,2.5724,0;3.2637,3.858,0;
Duplicates	CHEMBL109127_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109127_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109127_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109127_s0_p0_t0.sdf