CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109651_t1 (10385)

Formula C₁₇H₁₇N₃O₃

MW 311.34

InChIKey FYNFBMHHBSTTJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.0626

PSA 75.77

MR 87.329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.94143

PM7_Total_Energy_ev -3759.38386

PM7_Electronic_Energy_ev -28584.10762

PM7_Dipole_Debye 7.40194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 310.54

PM7_COSMO_Volue_cubic_ang 370.17

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 3.0214656378104654

OPENEYE_Name (5~{Z})-3-(diethylamino)-5-phenylimino-2,1-benzoxazole-4,7-dione

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

Canonical_SMILES CCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/CC2=O)CC

InChI 1/C17H17N3O3/c1-3-20(4-2)17-14-15(19-23-17)13(21)10-12(16(14)22)18-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

InChI_3D 1S/C17H17N3O3/c1-3-20(4-2)17-14-15(19-23-17)13(21)10-12(16(14)22)18-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3/b18-12-

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,10,7,13,12,6,8,11,9,19,18,20,23,21,22/E:(1,2)(3,4)(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8s10;s10s11;;;s14;s15;d8;s7w13;s9s16s17;d11;s9s18;d12;s1;s2;s3;s4;s5;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/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;;4.9589,-1.6798,0;1.6643,-2.7498,0;3.9808,-1.4717,0;2.3335,-2.0068,0;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;-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;5.063,-1.1907,0;4.8549,-2.1688,0;5.448,-1.7838,0;2.0358,-3.0844,0;1.2927,-2.4152,0;1.3296,-3.1213,0;3.8768,-1.9608,0;4.0848,-.9827,0;1.9619,-1.6721,0;2.705,-2.3414,0;

Duplicates CHEMBL109651_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t1.sdf

Formula	C₁₇H₁₇N₃O₃
MW	311.34
InChIKey	FYNFBMHHBSTTJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.0626
PSA	75.77
MR	87.329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.94143
PM7_Total_Energy_ev	-3759.38386
PM7_Electronic_Energy_ev	-28584.10762
PM7_Dipole_Debye	7.40194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	310.54
PM7_COSMO_Volue_cubic_ang	370.17
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	3.0214656378104654
OPENEYE_Name	(5~{Z})-3-(diethylamino)-5-phenylimino-2,1-benzoxazole-4,7-dione
SMILES	c1ccc(cc1)N=C2CC(=O)c3c(c(on3)N(CC)CC)C2=O
Canonical_SMILES	CCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/CC2=O)CC
InChI	1/C17H17N3O3/c1-3-20(4-2)17-14-15(19-23-17)13(21)10-12(16(14)22)18-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChI_3D	1S/C17H17N3O3/c1-3-20(4-2)17-14-15(19-23-17)13(21)10-12(16(14)22)18-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3/b18-12-
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,10,7,13,12,6,8,11,9,19,18,20,23,21,22/E:(1,2)(3,4)(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8s10;s10s11;;;s14;s15;d8;s7w13;s9s16s17;d11;s9s18;d12;s1;s2;s3;s4;s5;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/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;;4.9589,-1.6798,0;1.6643,-2.7498,0;3.9808,-1.4717,0;2.3335,-2.0068,0;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;-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;5.063,-1.1907,0;4.8549,-2.1688,0;5.448,-1.7838,0;2.0358,-3.0844,0;1.2927,-2.4152,0;1.3296,-3.1213,0;3.8768,-1.9608,0;4.0848,-.9827,0;1.9619,-1.6721,0;2.705,-2.3414,0;
Duplicates	CHEMBL109651_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t1.sdf