CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109256_p0_t0 (9934)

Formula C₁₈H₂₀N₄O₃

MW 340.38

InChIKey WIOSNIHRLIFYBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

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 2.11

logP 2.8974

PSA 90.96

MR 96.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.75355

PM7_Total_Energy_ev -4108.42466

PM7_Electronic_Energy_ev -30911.5315

PM7_Dipole_Debye 5.28596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 369.84

PM7_COSMO_Volue_cubic_ang 403.6

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 3.2492603106588107

OPENEYE_Name (5~{Z})-3-[2-(dimethylamino)ethylamino]-7-hydroxy-5-(p-tolylimino)-2,1-benzoxazol-4-one

SMILES c1cc(ccc1C)N=C2C=C(c3c(c(on3)NCCN(C)C)C2=O)O

Canonical_SMILES CN(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

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/b20-13-

AuxInfo 1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/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;/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;6.6063,-1.1447,0;6.246,-2.8389,0;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;6.2348,-.8101,0;6.9778,-1.4793,0;6.9409,-.7732,0;6.7215,-2.6844,0;5.7704,-2.9933,0;6.4004,-3.3144,0;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;

Duplicates CHEMBL109256_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t0.sdf

Formula	C₁₈H₂₀N₄O₃
MW	340.38
InChIKey	WIOSNIHRLIFYBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
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	2.11
logP	2.8974
PSA	90.96
MR	96.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.75355
PM7_Total_Energy_ev	-4108.42466
PM7_Electronic_Energy_ev	-30911.5315
PM7_Dipole_Debye	5.28596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	369.84
PM7_COSMO_Volue_cubic_ang	403.6
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	3.2492603106588107
OPENEYE_Name	(5~{Z})-3-[2-(dimethylamino)ethylamino]-7-hydroxy-5-(p-tolylimino)-2,1-benzoxazol-4-one
SMILES	c1cc(ccc1C)N=C2C=C(c3c(c(on3)NCCN(C)C)C2=O)O
Canonical_SMILES	CN(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
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/b20-13-
AuxInfo	1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/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;/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;6.6063,-1.1447,0;6.246,-2.8389,0;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;6.2348,-.8101,0;6.9778,-1.4793,0;6.9409,-.7732,0;6.7215,-2.6844,0;5.7704,-2.9933,0;6.4004,-3.3144,0;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;
Duplicates	CHEMBL109256_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109256_p0_t0.sdf