CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106060_t0 (6356)

Formula C₁₆H₁₄N₄O₂

MW 294.31

InChIKey MNNYKYHFLQMZJS-FMKOGKGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.752

PSA 90.9

MR 83.1604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.22701

PM7_Total_Energy_ev -3487.18457

PM7_Electronic_Energy_ev -23569.39802

PM7_Dipole_Debye 5.46778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 315.24

PM7_COSMO_Volue_cubic_ang 337.69

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -4.676

PM7_Electronigativity_ev 4.676

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 2.894489806724914

OPENEYE_Name ~{N}-[6-(6-hydroxy-3-pyridyl)-2~{H}-indazol-3-yl]cyclopropanecarboxamide

SMILES c1cc(cc2c1c([nH]n2)NC(=O)C3CC3)c4ccc(nc4)O

Canonical_SMILES O=C(C1CC1)Nc1[nH]nc2c1ccc(c2)c1ccc(nc1)O

InChI 1/C16H14N4O2/c21-14-6-4-11(8-17-14)10-3-5-12-13(7-10)19-20-15(12)18-16(22)9-1-2-9/h3-9H,1-2H2,(H,17,21)(H2,18,19,20,22)/f/h18,20-21H

InChI_3D 1S/C16H14N4O2/c21-14-6-4-11(8-17-14)10-3-5-12-13(7-10)19-20-15(12)18-16(22)9-1-2-9/h3-9H,1-2H2,(H,17,21)(H2,18,19,20,22)

AuxInfo 1/1/N:14,15,2,3,1,4,5,6,16,8,9,7,10,11,12,13,17,20,18,19,22,21/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3d6s8;s5s7;s4;d7;;;s14;s13s14s15;s6d11;d10;s12s18;s12s13;d13;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s19;s20;s22;/rC:.868,-.4979,0;;-1.7328,1.002,0;-2.6025,1.4957,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-2.6068,2.5009,0;2.6938,-.3126,0;3.9809,-1.4716,0;5.2821,-2.284,0;4.9078,-3.2113,0;4.2899,-2.4227,0;-1.7416,3.0124,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;4.6501,-.7285,0;-3.4765,2.9946,0;.8677,-.9979,0;-.4327,-.2506,0;-1.7306,.502,0;-3.034,1.2432,0;.868,2.0137,0;-.4392,2.7591,0;5.7712,-2.388,0;5.2998,-1.7843,0;4.5736,-3.5833,0;5.332,-3.476,0;3.8486,-2.6577,0;3.7858,.5022,0;2.6682,-1.6352,0;-3.9077,2.7414,0;

Duplicates CHEMBL106060_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t0.sdf

Formula	C₁₆H₁₄N₄O₂
MW	294.31
InChIKey	MNNYKYHFLQMZJS-FMKOGKGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.752
PSA	90.9
MR	83.1604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.22701
PM7_Total_Energy_ev	-3487.18457
PM7_Electronic_Energy_ev	-23569.39802
PM7_Dipole_Debye	5.46778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	315.24
PM7_COSMO_Volue_cubic_ang	337.69
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-4.676
PM7_Electronigativity_ev	4.676
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	2.894489806724914
OPENEYE_Name	~{N}-[6-(6-hydroxy-3-pyridyl)-2~{H}-indazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(cc2c1c([nH]n2)NC(=O)C3CC3)c4ccc(nc4)O
Canonical_SMILES	O=C(C1CC1)Nc1[nH]nc2c1ccc(c2)c1ccc(nc1)O
InChI	1/C16H14N4O2/c21-14-6-4-11(8-17-14)10-3-5-12-13(7-10)19-20-15(12)18-16(22)9-1-2-9/h3-9H,1-2H2,(H,17,21)(H2,18,19,20,22)/f/h18,20-21H
InChI_3D	1S/C16H14N4O2/c21-14-6-4-11(8-17-14)10-3-5-12-13(7-10)19-20-15(12)18-16(22)9-1-2-9/h3-9H,1-2H2,(H,17,21)(H2,18,19,20,22)
AuxInfo	1/1/N:14,15,2,3,1,4,5,6,16,8,9,7,10,11,12,13,17,20,18,19,22,21/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3d6s8;s5s7;s4;d7;;;s14;s13s14s15;s6d11;d10;s12s18;s12s13;d13;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s19;s20;s22;/rC:.868,-.4979,0;;-1.7328,1.002,0;-2.6025,1.4957,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-2.6068,2.5009,0;2.6938,-.3126,0;3.9809,-1.4716,0;5.2821,-2.284,0;4.9078,-3.2113,0;4.2899,-2.4227,0;-1.7416,3.0124,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;4.6501,-.7285,0;-3.4765,2.9946,0;.8677,-.9979,0;-.4327,-.2506,0;-1.7306,.502,0;-3.034,1.2432,0;.868,2.0137,0;-.4392,2.7591,0;5.7712,-2.388,0;5.2998,-1.7843,0;4.5736,-3.5833,0;5.332,-3.476,0;3.8486,-2.6577,0;3.7858,.5022,0;2.6682,-1.6352,0;-3.9077,2.7414,0;
Duplicates	CHEMBL106060_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t0.sdf