CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189853_t0 (103977)

Formula C₁₆H₁₀N₄O₃

MW 306.28

InChIKey GMLOBUXFXCTUTK-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 4.35268

PSA 111.51

MR 83.4392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.44582

PM7_Total_Energy_ev -3725.82132

PM7_Electronic_Energy_ev -23693.77053

PM7_Dipole_Debye 1.55459

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -1.851

PM7_COSMO_Area_square_ang 324.25

PM7_COSMO_Volue_cubic_ang 342.09

PM7_Electron_Affinity_ev 1.851

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -5.481

PM7_Electronigativity_ev 5.481

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 4.1379285123966945

OPENEYE_Name 4-[[5-(4-nitrophenyl)oxazol-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2ncc(o2)c3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES N#Cc1ccc(cc1)Nc1ncc(o1)c1ccc(cc1)[N](=O)O

InChI 1/C16H10N4O3/c17-9-11-1-5-13(6-2-11)19-16-18-10-15(23-16)12-3-7-14(8-4-12)20(21)22/h1-8,10H,(H,18,19)/f/h19H

InChI_3D 1S/C16H11N4O3/c17-9-11-1-5-13(6-2-11)19-16-18-10-15(23-16)12-3-7-14(8-4-12)20(21)22/h1-8,10H,(H,18,19)(H,21,22)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(21,22)/F:m/E:m/CRV:20.5/rA:33nCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s1s2d3;s4d5;s6d7;s8d9;d10s12;;t1;s10d16;s13s16;s14;s20;d20;s15s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/rC:5.2413,-1.4278,0;3.5485,-1.0682,0;4.7111,.2196,0;-1.9986,.589,0;-1.4631,2.2392,0;2.8023,-.3946,0;3.965,.8932,0;-2.9548,.8992,0;-2.4193,2.5495,0;;4.4991,-.7577,0;-1.2577,1.2606,0;3.0068,.5895,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;5.9836,-2.0979,0;1.0014,0,0;2.2646,1.2597,0;-4.1211,2.1897,0;-4.864,1.5203,0;-4.3294,3.1678,0;.5007,1.5426,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.8938,.1001,0;-1.0912,2.5734,0;2.3271,-.5499,0;4.071,1.3819,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;2.3692,1.7486,0;

Duplicates ChEBI189853_t0;ChEBI189853_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189853_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189853_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189853_t0.sdf

Formula	C₁₆H₁₀N₄O₃
MW	306.28
InChIKey	GMLOBUXFXCTUTK-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	4.35268
PSA	111.51
MR	83.4392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.44582
PM7_Total_Energy_ev	-3725.82132
PM7_Electronic_Energy_ev	-23693.77053
PM7_Dipole_Debye	1.55459
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-1.851
PM7_COSMO_Area_square_ang	324.25
PM7_COSMO_Volue_cubic_ang	342.09
PM7_Electron_Affinity_ev	1.851
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-5.481
PM7_Electronigativity_ev	5.481
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	4.1379285123966945
OPENEYE_Name	4-[[5-(4-nitrophenyl)oxazol-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2ncc(o2)c3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	N#Cc1ccc(cc1)Nc1ncc(o1)c1ccc(cc1)[N](=O)O
InChI	1/C16H10N4O3/c17-9-11-1-5-13(6-2-11)19-16-18-10-15(23-16)12-3-7-14(8-4-12)20(21)22/h1-8,10H,(H,18,19)/f/h19H
InChI_3D	1S/C16H11N4O3/c17-9-11-1-5-13(6-2-11)19-16-18-10-15(23-16)12-3-7-14(8-4-12)20(21)22/h1-8,10H,(H,18,19)(H,21,22)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)(21,22)/F:m/E:m/CRV:20.5/rA:33nCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s1s2d3;s4d5;s6d7;s8d9;d10s12;;t1;s10d16;s13s16;s14;s20;d20;s15s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;/rC:5.2413,-1.4278,0;3.5485,-1.0682,0;4.7111,.2196,0;-1.9986,.589,0;-1.4631,2.2392,0;2.8023,-.3946,0;3.965,.8932,0;-2.9548,.8992,0;-2.4193,2.5495,0;;4.4991,-.7577,0;-1.2577,1.2606,0;3.0068,.5895,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;5.9836,-2.0979,0;1.0014,0,0;2.2646,1.2597,0;-4.1211,2.1897,0;-4.864,1.5203,0;-4.3294,3.1678,0;.5007,1.5426,0;3.4446,-1.5573,0;5.1871,.3728,0;-1.8938,.1001,0;-1.0912,2.5734,0;2.3271,-.5499,0;4.071,1.3819,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;2.3692,1.7486,0;
Duplicates	ChEBI189853_t0;ChEBI189853_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189853_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189853_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189853_t0.sdf