CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109256_p0_t1 (9935)

Formula C₁₈H₂₁N₄O₃

MW 341.39

InChIKey GRZFNHNKLWMUEX-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 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.1542

PSA 89

MR 96.3544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.65167

PM7_Total_Energy_ev -4115.19563

PM7_Electronic_Energy_ev -31522.80304

PM7_Dipole_Debye 30.99151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.654

PM7_LUMO_Energy_ev -4.81

PM7_COSMO_Area_square_ang 370.91

PM7_COSMO_Volue_cubic_ang 408.9

PM7_Electron_Affinity_ev 4.81

PM7_Ionization_Energy_ev 10.654

PM7_Energy_Gap_ev 5.844

PM7_Global_Hardness_ev 2.922

PM7_Global_Softness_ev 0.34223134839151265

PM7_Chemical_Potential_ev -7.732

PM7_Electronigativity_ev 7.732

PM7_Back_Donation_Energy_ev -0.7305

PM7_Electrophilicity_ev 10.229949349760439

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

SMILES c1cc(ccc1C)N=C2C(=O)c3c(noc3NCC[NH+](C)C)C(=O)C2

Canonical_SMILES C[NH+](CCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)C)/CC2=O)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/h4-7,19H,8-10H2,1-3H3/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/h4-7,19H,8-10H2,1-3H3/p+1/b20-13-

AuxInfo 1/1/N:14,15,16,1,2,3,4,17,18,13,6,7,12,11,5,8,10,9,21,20,19,22,24,23,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s10;s11s12;s6;;;;s17;d8;s7w12;s9s17;s15s16s18;d10;d11;s9s19;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:-3.2597,1.128,0;-4.125,-.3758,0;-2.3884,.6267,0;-3.2537,-.8771,0;1.736,-.0012,0;-4.1235,.6242,0;-2.381,-.3784,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-4.9903,1.123,0;6.1451,-.9097,0;6.9152,-2.0958,0;3.9808,-1.4717,0;4.9589,-1.6798,0;2.6939,1.3169,0;-1.5143,-.8772,0;3.0027,-1.2637,0;5.9371,-1.8878,0;.8675,-1.4978,0;.868,2.5138,0;3.2858,.5021,0;-3.2611,1.628,0;-4.558,-.6258,0;-1.9565,.8786,0;-3.2545,-1.3771,0;-.4922,.918,0;-.1729,1.475,0;-5.2397,.6896,0;-4.7409,1.5564,0;-5.4237,1.3724,0;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;4.0848,-.9827,0;3.8768,-1.9608,0;5.063,-1.1907,0;4.8549,-2.1688,0;2.6681,-1.6352,0;5.833,-2.3769,0;

Duplicates CHEMBL109256_p0_t1;CHEMBL109256_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t1.sdf

Formula	C₁₈H₂₁N₄O₃
MW	341.39
InChIKey	GRZFNHNKLWMUEX-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	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.1542
PSA	89
MR	96.3544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.65167
PM7_Total_Energy_ev	-4115.19563
PM7_Electronic_Energy_ev	-31522.80304
PM7_Dipole_Debye	30.99151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.654
PM7_LUMO_Energy_ev	-4.81
PM7_COSMO_Area_square_ang	370.91
PM7_COSMO_Volue_cubic_ang	408.9
PM7_Electron_Affinity_ev	4.81
PM7_Ionization_Energy_ev	10.654
PM7_Energy_Gap_ev	5.844
PM7_Global_Hardness_ev	2.922
PM7_Global_Softness_ev	0.34223134839151265
PM7_Chemical_Potential_ev	-7.732
PM7_Electronigativity_ev	7.732
PM7_Back_Donation_Energy_ev	-0.7305
PM7_Electrophilicity_ev	10.229949349760439
OPENEYE_Name	2-[[(5~{Z})-4,7-dioxo-5-(p-tolylimino)-2,1-benzoxazol-3-yl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(ccc1C)N=C2C(=O)c3c(noc3NCC[NH+](C)C)C(=O)C2
Canonical_SMILES	C[NH+](CCNc1onc2c1C(=O)/C(=Nc1ccc(cc1)C)/CC2=O)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/h4-7,19H,8-10H2,1-3H3/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/h4-7,19H,8-10H2,1-3H3/p+1/b20-13-
AuxInfo	1/1/N:14,15,16,1,2,3,4,17,18,13,6,7,12,11,5,8,10,9,21,20,19,22,24,23,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s10;s11s12;s6;;;;s17;d8;s7w12;s9s17;s15s16s18;d10;d11;s9s19;s1;s2;s3;s4;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:-3.2597,1.128,0;-4.125,-.3758,0;-2.3884,.6267,0;-3.2537,-.8771,0;1.736,-.0012,0;-4.1235,.6242,0;-2.381,-.3784,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-4.9903,1.123,0;6.1451,-.9097,0;6.9152,-2.0958,0;3.9808,-1.4717,0;4.9589,-1.6798,0;2.6939,1.3169,0;-1.5143,-.8772,0;3.0027,-1.2637,0;5.9371,-1.8878,0;.8675,-1.4978,0;.868,2.5138,0;3.2858,.5021,0;-3.2611,1.628,0;-4.558,-.6258,0;-1.9565,.8786,0;-3.2545,-1.3771,0;-.4922,.918,0;-.1729,1.475,0;-5.2397,.6896,0;-4.7409,1.5564,0;-5.4237,1.3724,0;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;4.0848,-.9827,0;3.8768,-1.9608,0;5.063,-1.1907,0;4.8549,-2.1688,0;2.6681,-1.6352,0;5.833,-2.3769,0;
Duplicates	CHEMBL109256_p0_t1;CHEMBL109256_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t1.sdf