CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109256_p7_t0 (9936)

Formula C₁₈H₂₁N₄O₃

MW 341.39

InChIKey WIOSNIHRLIFYBB-ALHOSKGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.4803

PSA 92.16

MR 97.8227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.13449

PM7_Total_Energy_ev -4114.96335

PM7_Electronic_Energy_ev -31261.61515

PM7_Dipole_Debye 29.39729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.425

PM7_LUMO_Energy_ev -4.736

PM7_COSMO_Area_square_ang 372.78

PM7_COSMO_Volue_cubic_ang 408.04

PM7_Electron_Affinity_ev 4.736

PM7_Ionization_Energy_ev 10.425

PM7_Energy_Gap_ev 5.689

PM7_Global_Hardness_ev 2.8445

PM7_Global_Softness_ev 0.3515556336790297

PM7_Chemical_Potential_ev -7.5805

PM7_Electronigativity_ev 7.5805

PM7_Back_Donation_Energy_ev -0.711125

PM7_Electrophilicity_ev 10.100892995253998

OPENEYE_Name 2-[[(5~{Z})-7-hydroxy-4-oxo-5-(p-tolylimino)-2,1-benzoxazol-3-yl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(ccc1C)N=C2C=C(c3c(c(on3)NCC[NH+](C)C)C2=O)O

Canonical_SMILES C[NH+](CCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)C)/C=C2O)C

InChI 1/C18H20N4O3/c1-11-4-6-12(7-5-11)20-13-10-14(23)16-15(17(13)24)18(25-21-16)19-8-9-22(2)3/h4-7,10,19,23H,8-9H2,1-3H3/p+1/fC18H21N4O3/h22H/q+1

InChI_3D 1S/C18H20N4O3/c1-11-4-6-12(7-5-11)20-13-10-14(23)16-15(17(13)24)18(25-21-16)19-8-9-22(2)3/h4-7,10,19,23H,8-9H2,1-3H3/p+1/b20-13-

AuxInfo 1/1/N:14,15,16,1,2,3,4,17,18,10,6,7,13,12,5,8,11,9,21,20,19,22,25,23,24/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8d10;s10s11;s6;;;;s17;d8;s7w13;s9s17;s15s16s18;d11;s9s19;s12;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s25;s22;/rC:-3.476,.0001,0;-2.6107,1.504,0;-2.6048,-.5012,0;-1.7394,1.0026,0;1.736,-.0012,0;-3.4746,1.0002,0;-1.732,-.0025,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;-4.3413,1.4989,0;6.1451,-.9097,0;6.9152,-2.0958,0;3.9808,-1.4717,0;4.9589,-1.6798,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;5.9371,-1.8878,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-3.909,-.2499,0;-2.6121,2.004,0;-2.6055,-1.0012,0;-1.3075,1.2545,0;-.4337,1.2545,0;-4.5907,1.0656,0;-4.0919,1.9323,0;-4.7747,1.7483,0;5.656,-.8057,0;6.6342,-1.0137,0;6.2491,-.4206,0;7.0192,-1.6068,0;6.8112,-2.5849,0;7.4042,-2.1999,0;3.8768,-1.9608,0;4.0848,-.9827,0;5.063,-1.1907,0;4.8549,-2.1688,0;2.6681,-1.6352,0;.435,2.7638,0;5.833,-2.3769,0;

Duplicates CHEMBL109256_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p7_t0.sdf

Formula	C₁₈H₂₁N₄O₃
MW	341.39
InChIKey	WIOSNIHRLIFYBB-ALHOSKGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.4803
PSA	92.16
MR	97.8227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.13449
PM7_Total_Energy_ev	-4114.96335
PM7_Electronic_Energy_ev	-31261.61515
PM7_Dipole_Debye	29.39729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.425
PM7_LUMO_Energy_ev	-4.736
PM7_COSMO_Area_square_ang	372.78
PM7_COSMO_Volue_cubic_ang	408.04
PM7_Electron_Affinity_ev	4.736
PM7_Ionization_Energy_ev	10.425
PM7_Energy_Gap_ev	5.689
PM7_Global_Hardness_ev	2.8445
PM7_Global_Softness_ev	0.3515556336790297
PM7_Chemical_Potential_ev	-7.5805
PM7_Electronigativity_ev	7.5805
PM7_Back_Donation_Energy_ev	-0.711125
PM7_Electrophilicity_ev	10.100892995253998
OPENEYE_Name	2-[[(5~{Z})-7-hydroxy-4-oxo-5-(p-tolylimino)-2,1-benzoxazol-3-yl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(ccc1C)N=C2C=C(c3c(c(on3)NCC[NH+](C)C)C2=O)O
Canonical_SMILES	C[NH+](CCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)C)/C=C2O)C
InChI	1/C18H20N4O3/c1-11-4-6-12(7-5-11)20-13-10-14(23)16-15(17(13)24)18(25-21-16)19-8-9-22(2)3/h4-7,10,19,23H,8-9H2,1-3H3/p+1/fC18H21N4O3/h22H/q+1
InChI_3D	1S/C18H20N4O3/c1-11-4-6-12(7-5-11)20-13-10-14(23)16-15(17(13)24)18(25-21-16)19-8-9-22(2)3/h4-7,10,19,23H,8-9H2,1-3H3/p+1/b20-13-
AuxInfo	1/1/N:14,15,16,1,2,3,4,17,18,10,6,7,13,12,5,8,11,9,21,20,19,22,25,23,24/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;s5;s8d10;s10s11;s6;;;;s17;d8;s7w13;s9s17;s15s16s18;d11;s9s19;s12;s1;s2;s3;s4;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s25;s22;/rC:-3.476,.0001,0;-2.6107,1.504,0;-2.6048,-.5012,0;-1.7394,1.0026,0;1.736,-.0012,0;-3.4746,1.0002,0;-1.732,-.0025,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;-4.3413,1.4989,0;6.1451,-.9097,0;6.9152,-2.0958,0;3.9808,-1.4717,0;4.9589,-1.6798,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;5.9371,-1.8878,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-3.909,-.2499,0;-2.6121,2.004,0;-2.6055,-1.0012,0;-1.3075,1.2545,0;-.4337,1.2545,0;-4.5907,1.0656,0;-4.0919,1.9323,0;-4.7747,1.7483,0;5.656,-.8057,0;6.6342,-1.0137,0;6.2491,-.4206,0;7.0192,-1.6068,0;6.8112,-2.5849,0;7.4042,-2.1999,0;3.8768,-1.9608,0;4.0848,-.9827,0;5.063,-1.1907,0;4.8549,-2.1688,0;2.6681,-1.6352,0;.435,2.7638,0;5.833,-2.3769,0;
Duplicates	CHEMBL109256_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p7_t0.sdf