CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186450_t0 (2528302)

Formula C₁₉H₁₁N₅O₃

MW 357.33

InChIKey WHEUVDKDHIRXRP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 4.61168

PSA 124.25

MR 97.7972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.06857

PM7_Total_Energy_ev -4292.93352

PM7_Electronic_Energy_ev -31894.18162

PM7_Dipole_Debye 7.92768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -1.696

PM7_COSMO_Area_square_ang 354.63

PM7_COSMO_Volue_cubic_ang 396.75

PM7_Electron_Affinity_ev 1.696

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -5.509

PM7_Electronigativity_ev 5.509

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 3.979685418305796

OPENEYE_Name 3-nitro-4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]oxy]benzonitrile

SMILES C(#N)c1ccc(c(c1)[N+](=O)[O-])Oc2ccc3c(c2)c(n[nH]3)c4ccncc4

Canonical_SMILES N#Cc1ccc(c(c1)[N](=O)O)Oc1ccc2c(c1)c(n[nH]2)c1ccncc1

InChI 1/C19H11N5O3/c20-11-12-1-4-18(17(9-12)24(25)26)27-14-2-3-16-15(10-14)19(23-22-16)13-5-7-21-8-6-13/h1-10H,(H,22,23)/f/h22H

InChI_3D 1S/C19H12N5O3/c20-11-12-1-4-18(17(9-12)24(25)26)27-14-2-3-16-15(10-14)19(23-22-16)13-5-7-21-8-6-13/h1-10H,(H,22,23)(H,25,26)

AuxInfo 1/1/N:2,5,3,4,6,7,10,11,8,9,1,12,14,17,13,15,16,18,19,20,21,23,22,24,25,26,27/E:(5,6)(7,8)(25,26)/F:m/E:m/CRV:24.5/rA:38nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOHHHHHHHHHHH/rB:;;d2;d3;;;;;d6;s7;s1s2d8;s9;s6d7;s3d13;s8;s5d9;s4d16;s13s14;t1;s10d11;d19;s15s22;s16;s24;d24;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;/rC:-4.9902,1.1232,0;-3.2596,1.1282,0;.868,1.5137,0;-2.3884,.6268,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-4.125,-.3756,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-4.1235,.6244,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;-3.2538,-.877,0;;-2.381,-.3783,0;2.6938,-.3126,0;-5.857,1.622,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-3.2553,-1.877,0;-2.3901,-2.3783,0;-4.1221,-2.3756,0;-1.5143,-.8771,0;-3.261,1.6282,0;.868,2.0137,0;-1.9565,.8787,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-4.558,-.6256,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;

Duplicates CHEMBL5186450_t0;CHEMBL5186450_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186450_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186450_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186450_t0.sdf

Formula	C₁₉H₁₁N₅O₃
MW	357.33
InChIKey	WHEUVDKDHIRXRP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	4.61168
PSA	124.25
MR	97.7972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.06857
PM7_Total_Energy_ev	-4292.93352
PM7_Electronic_Energy_ev	-31894.18162
PM7_Dipole_Debye	7.92768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-1.696
PM7_COSMO_Area_square_ang	354.63
PM7_COSMO_Volue_cubic_ang	396.75
PM7_Electron_Affinity_ev	1.696
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-5.509
PM7_Electronigativity_ev	5.509
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	3.979685418305796
OPENEYE_Name	3-nitro-4-[[3-(4-pyridyl)-1~{H}-indazol-5-yl]oxy]benzonitrile
SMILES	C(#N)c1ccc(c(c1)[N+](=O)[O-])Oc2ccc3c(c2)c(n[nH]3)c4ccncc4
Canonical_SMILES	N#Cc1ccc(c(c1)[N](=O)O)Oc1ccc2c(c1)c(n[nH]2)c1ccncc1
InChI	1/C19H11N5O3/c20-11-12-1-4-18(17(9-12)24(25)26)27-14-2-3-16-15(10-14)19(23-22-16)13-5-7-21-8-6-13/h1-10H,(H,22,23)/f/h22H
InChI_3D	1S/C19H12N5O3/c20-11-12-1-4-18(17(9-12)24(25)26)27-14-2-3-16-15(10-14)19(23-22-16)13-5-7-21-8-6-13/h1-10H,(H,22,23)(H,25,26)
AuxInfo	1/1/N:2,5,3,4,6,7,10,11,8,9,1,12,14,17,13,15,16,18,19,20,21,23,22,24,25,26,27/E:(5,6)(7,8)(25,26)/F:m/E:m/CRV:24.5/rA:38nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOHHHHHHHHHHH/rB:;;d2;d3;;;;;d6;s7;s1s2d8;s9;s6d7;s3d13;s8;s5d9;s4d16;s13s14;t1;s10d11;d19;s15s22;s16;s24;d24;s17s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;/rC:-4.9902,1.1232,0;-3.2596,1.1282,0;.868,1.5137,0;-2.3884,.6268,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-4.125,-.3756,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-4.1235,.6244,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;-3.2538,-.877,0;;-2.381,-.3783,0;2.6938,-.3126,0;-5.857,1.622,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-3.2553,-1.877,0;-2.3901,-2.3783,0;-4.1221,-2.3756,0;-1.5143,-.8771,0;-3.261,1.6282,0;.868,2.0137,0;-1.9565,.8787,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-4.558,-.6256,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;2.8483,1.7923,0;
Duplicates	CHEMBL5186450_t0;CHEMBL5186450_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186450_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186450_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186450_t0.sdf