CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111561_t1 (12608)

Formula C₁₇H₁₇N₃O₅

MW 343.34

InChIKey ZEFDEXBYUBGCRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 1.0074

PSA 116.23

MR 89.6526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.21461

PM7_Total_Energy_ev -4349.37396

PM7_Electronic_Energy_ev -33879.63011

PM7_Dipole_Debye 7.25719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 322.93

PM7_COSMO_Volue_cubic_ang 396.28

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.0590528547029403

OPENEYE_Name (5~{Z})-3-[bis(2-hydroxyethyl)amino]-5-phenylimino-2,1-benzoxazole-4,7-dione

SMILES c1ccc(cc1)N=C2CC(=O)c3c(c(on3)N(CCO)CCO)C2=O

Canonical_SMILES OCCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/CC2=O)CCO

InChI 1/C17H17N3O5/c21-8-6-20(7-9-22)17-14-15(19-25-17)13(23)10-12(16(14)24)18-11-4-2-1-3-5-11/h1-5,21-22H,6-10H2

InChI_3D 1S/C17H17N3O5/c21-8-6-20(7-9-22)17-14-15(19-25-17)13(23)10-12(16(14)24)18-11-4-2-1-3-5-11/h1-5,21-22H,6-10H2/b18-12-

AuxInfo 1/0/N:1,2,3,4,5,14,15,16,17,10,7,13,12,6,8,11,9,19,18,20,24,25,23,21,22/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8s10;s10s11;;;s14;s15;d8;s7w13;s9s14s15;d11;s9s18;d12;s16;s17;s1;s2;s3;s4;s5;s10;s10;s14;s14;s15;s15;s16;s16;s17;s17;s24;s25;/rC:-4.1246,1.3742,0;-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;3.9808,-1.4717,0;2.3335,-2.0068,0;4.9589,-1.6798,0;1.6643,-2.7498,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;5.9371,-1.8878,0;.995,-3.4929,0;-4.558,1.6236,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4922,.918,0;-.1729,1.475,0;3.8768,-1.9608,0;4.0848,-.9827,0;1.9619,-1.6721,0;2.705,-2.3414,0;5.063,-1.1907,0;4.8549,-2.1688,0;2.0358,-3.0844,0;1.2927,-2.4152,0;6.2717,-1.5163,0;1.1495,-3.9684,0;

Duplicates CHEMBL111561_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t1.sdf

Formula	C₁₇H₁₇N₃O₅
MW	343.34
InChIKey	ZEFDEXBYUBGCRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	1.0074
PSA	116.23
MR	89.6526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.21461
PM7_Total_Energy_ev	-4349.37396
PM7_Electronic_Energy_ev	-33879.63011
PM7_Dipole_Debye	7.25719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	322.93
PM7_COSMO_Volue_cubic_ang	396.28
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.0590528547029403
OPENEYE_Name	(5~{Z})-3-[bis(2-hydroxyethyl)amino]-5-phenylimino-2,1-benzoxazole-4,7-dione
SMILES	c1ccc(cc1)N=C2CC(=O)c3c(c(on3)N(CCO)CCO)C2=O
Canonical_SMILES	OCCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/CC2=O)CCO
InChI	1/C17H17N3O5/c21-8-6-20(7-9-22)17-14-15(19-25-17)13(23)10-12(16(14)24)18-11-4-2-1-3-5-11/h1-5,21-22H,6-10H2
InChI_3D	1S/C17H17N3O5/c21-8-6-20(7-9-22)17-14-15(19-25-17)13(23)10-12(16(14)24)18-11-4-2-1-3-5-11/h1-5,21-22H,6-10H2/b18-12-
AuxInfo	1/0/N:1,2,3,4,5,14,15,16,17,10,7,13,12,6,8,11,9,19,18,20,24,25,23,21,22/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8s10;s10s11;;;s14;s15;d8;s7w13;s9s14s15;d11;s9s18;d12;s16;s17;s1;s2;s3;s4;s5;s10;s10;s14;s14;s15;s15;s16;s16;s17;s17;s24;s25;/rC:-4.1246,1.3742,0;-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;3.9808,-1.4717,0;2.3335,-2.0068,0;4.9589,-1.6798,0;1.6643,-2.7498,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;5.9371,-1.8878,0;.995,-3.4929,0;-4.558,1.6236,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4922,.918,0;-.1729,1.475,0;3.8768,-1.9608,0;4.0848,-.9827,0;1.9619,-1.6721,0;2.705,-2.3414,0;5.063,-1.1907,0;4.8549,-2.1688,0;2.0358,-3.0844,0;1.2927,-2.4152,0;6.2717,-1.5163,0;1.1495,-3.9684,0;
Duplicates	CHEMBL111561_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t1.sdf