CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111561_t0 (12607)

Formula C₁₇H₁₇N₃O₅

MW 343.34

InChIKey POSUSSMFMVVWMJ-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 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 1.3335

PSA 119.39

MR 91.1209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.31977

PM7_Total_Energy_ev -4349.04993

PM7_Electronic_Energy_ev -33647.0504

PM7_Dipole_Debye 5.70914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 327.16

PM7_COSMO_Volue_cubic_ang 394.28

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 3.1901723694365836

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

SMILES c1ccc(cc1)N=C2C=C(c3c(c(on3)N(CCO)CCO)C2=O)O

Canonical_SMILES OCCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/C=C2O)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/h1-5,10,21-23H,6-9H2

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/h1-5,10,21-23H,6-9H2/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;s8d10;s10s11;;;s14;s15;d8;s7w13;s9s14s15;d11;s9s18;s12;s16;s17;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s17;s23;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;-.4337,1.2545,0;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;.435,2.7638,0;6.2717,-1.5163,0;1.1495,-3.9684,0;

Duplicates CHEMBL111561_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t0.sdf

Formula	C₁₇H₁₇N₃O₅
MW	343.34
InChIKey	POSUSSMFMVVWMJ-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	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	1.3335
PSA	119.39
MR	91.1209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.31977
PM7_Total_Energy_ev	-4349.04993
PM7_Electronic_Energy_ev	-33647.0504
PM7_Dipole_Debye	5.70914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	327.16
PM7_COSMO_Volue_cubic_ang	394.28
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	3.1901723694365836
OPENEYE_Name	(5~{Z})-3-[bis(2-hydroxyethyl)amino]-7-hydroxy-5-phenylimino-2,1-benzoxazol-4-one
SMILES	c1ccc(cc1)N=C2C=C(c3c(c(on3)N(CCO)CCO)C2=O)O
Canonical_SMILES	OCCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/C=C2O)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/h1-5,10,21-23H,6-9H2
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/h1-5,10,21-23H,6-9H2/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;s8d10;s10s11;;;s14;s15;d8;s7w13;s9s14s15;d11;s9s18;s12;s16;s17;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s17;s23;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;-.4337,1.2545,0;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;.435,2.7638,0;6.2717,-1.5163,0;1.1495,-3.9684,0;
Duplicates	CHEMBL111561_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111561_t0.sdf