CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106060_t1 (6357)

Formula C₁₆H₁₄N₄O₂

MW 294.31

InChIKey MNNYKYHFLQMZJS-CQIYTRNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.3397

PSA 90.64

MR 83.9631

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.10666

PM7_Total_Energy_ev -3487.56422

PM7_Electronic_Energy_ev -23546.74248

PM7_Dipole_Debye 4.0147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 317.05

PM7_COSMO_Volue_cubic_ang 339.23

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.8788250892401837

OPENEYE_Name ~{N}-[6-(6-oxo-1~{H}-pyridin-3-yl)-1~{H}-indazol-3-yl]cyclopropanecarboxamide

SMILES c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4ccc(=O)[nH]c4

Canonical_SMILES O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1ccc(=O)[nH]c1

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/h17-19H

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;s5d7;s4;s7;;;s14;s13s14s15;s6s11;s10;d12s18;s12s13;d13;d11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s20;/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;-1.7437,3.5124,0;2.8483,1.7923,0;2.6682,-1.6352,0;

Duplicates CHEMBL106060_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t1.sdf

Formula	C₁₆H₁₄N₄O₂
MW	294.31
InChIKey	MNNYKYHFLQMZJS-CQIYTRNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.3397
PSA	90.64
MR	83.9631
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.10666
PM7_Total_Energy_ev	-3487.56422
PM7_Electronic_Energy_ev	-23546.74248
PM7_Dipole_Debye	4.0147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	317.05
PM7_COSMO_Volue_cubic_ang	339.23
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.8788250892401837
OPENEYE_Name	~{N}-[6-(6-oxo-1~{H}-pyridin-3-yl)-1~{H}-indazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4ccc(=O)[nH]c4
Canonical_SMILES	O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1ccc(=O)[nH]c1
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/h17-19H
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;s5d7;s4;s7;;;s14;s13s14s15;s6s11;s10;d12s18;s12s13;d13;d11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s20;/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;-1.7437,3.5124,0;2.8483,1.7923,0;2.6682,-1.6352,0;
Duplicates	CHEMBL106060_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106060_t1.sdf