CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109651_t0 (10384)

Formula C₁₇H₁₇N₃O₃

MW 311.34

InChIKey DAFIYKHBDSBURM-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.3887

PSA 78.93

MR 88.7973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.17841

PM7_Total_Energy_ev -3759.05269

PM7_Electronic_Energy_ev -28306.62309

PM7_Dipole_Debye 4.94561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 314.51

PM7_COSMO_Volue_cubic_ang 367.46

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.2064103846153844

OPENEYE_Name (5~{Z})-3-(diethylamino)-7-hydroxy-5-phenylimino-2,1-benzoxazol-4-one

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

Canonical_SMILES CCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/C=C2O)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/h5-10,21H,3-4H2,1-2H3

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/h5-10,21H,3-4H2,1-2H3/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;s8d10;s10s11;;;s14;s15;d8;s7w13;s9s16s17;d11;s9s18;s12;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s23;/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;-.4337,1.2545,0;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;.435,2.7638,0;

Duplicates CHEMBL109651_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t0.sdf

Formula	C₁₇H₁₇N₃O₃
MW	311.34
InChIKey	DAFIYKHBDSBURM-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.3887
PSA	78.93
MR	88.7973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.17841
PM7_Total_Energy_ev	-3759.05269
PM7_Electronic_Energy_ev	-28306.62309
PM7_Dipole_Debye	4.94561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	314.51
PM7_COSMO_Volue_cubic_ang	367.46
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.2064103846153844
OPENEYE_Name	(5~{Z})-3-(diethylamino)-7-hydroxy-5-phenylimino-2,1-benzoxazol-4-one
SMILES	c1ccc(cc1)N=C2C=C(c3c(c(on3)N(CC)CC)C2=O)O
Canonical_SMILES	CCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/C=C2O)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/h5-10,21H,3-4H2,1-2H3
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/h5-10,21H,3-4H2,1-2H3/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;s8d10;s10s11;;;s14;s15;d8;s7w13;s9s16s17;d11;s9s18;s12;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s23;/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;-.4337,1.2545,0;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;.435,2.7638,0;
Duplicates	CHEMBL109651_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109651_t0.sdf