CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189074_p7 (2531106)

Formula C₁₈H₁₇N₆O

MW 333.37

InChIKey QLRGZHSLCMSKID-ORDQFMGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.7615

PSA 80.01

MR 94.8649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 264.62322

PM7_Total_Energy_ev -3843.48501

PM7_Electronic_Energy_ev -28763.28332

PM7_Dipole_Debye 13.64884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.736

PM7_LUMO_Energy_ev -4.909

PM7_COSMO_Area_square_ang 358.84

PM7_COSMO_Volue_cubic_ang 390.28

PM7_Electron_Affinity_ev 4.909

PM7_Ionization_Energy_ev 11.736

PM7_Energy_Gap_ev 6.827

PM7_Global_Hardness_ev 3.4135

PM7_Global_Softness_ev 0.29295444558371175

PM7_Chemical_Potential_ev -8.3225

PM7_Electronigativity_ev 8.3225

PM7_Back_Donation_Energy_ev -0.853375

PM7_Electrophilicity_ev 10.145599274937748

OPENEYE_Name ~{N}-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-1-ium-3-yl]benzamide

SMILES c1cc(cc(c1)C(=O)NC)c2c[nH+]c3n2ncc(c3)c4cnn(c4)C

Canonical_SMILES CNC(=O)c1cccc(c1)c1c[nH]c2n1ncc(c2)c1cnn(c1)C

InChI 1/C18H16N6O/c1-19-18(25)13-5-3-4-12(6-13)16-10-20-17-7-14(8-22-24(16)17)15-9-21-23(2)11-15/h3-11H,1-2H3,(H,19,25)/p+1/fC18H17N6O/h19-20H/q+1

InChI_3D 1S/C18H17N6O/c1-19-18(25)13-5-3-4-12(6-13)16-10-20-17-7-14(8-22-24(16)17)15-9-21-23(2)11-15/h3-11,20H,1-2H3,(H,19,25)

AuxInfo 1/1/N:18,17,1,2,3,4,13,14,5,6,7,8,10,15,9,11,12,16,24,19,20,21,22,23,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCN+NNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;s5d7;d3s4;d6s8;;s12;;s9d13s14;s10;;;s6d12;d5;d14;s7s17s20;s11s12s21;s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s24;s19;/rC:4.2938,-2.4228,0;3.9806,-1.4731,0;3.6222,-3.1708,0;2.3312,-2.0116,0;-.9762,2.4973,0;3.2858,.5022,0;-1.7817,1.0945,0;3.0028,-1.2637,0;-.8675,1.5033,0;2.6375,-2.969,0;2.6938,-.3126,0;1.736,1.0058,0;.868,1.5137,0;;0,1.0058,0;1.9694,-3.713,0;-3.4491,1.7286,0;1.6117,-5.4077,0;2.6938,1.3168,0;-1.9543,2.7071,0;.868,-.4979,0;-2.4549,1.8361,0;1.736,-.0013,0;2.2798,-4.6637,0;.991,-3.5065,0;4.7831,-2.5254,0;4.3147,-1.101,0;3.7788,-3.6456,0;1.8423,-1.9069,0;-.605,2.8323,0;3.7858,.5022,0;-1.8843,.6051,0;.868,2.0137,0;-.4327,-.2506,0;-3.3953,1.2315,0;-3.5029,2.2257,0;-3.9462,1.6748,0;1.9837,-5.7418,0;1.2396,-5.0737,0;1.2776,-5.7798,0;2.769,-4.7669,0;2.8483,1.7923,0;

Duplicates CHEMBL5189074_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189074_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189074_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189074_p7.sdf

Formula	C₁₈H₁₇N₆O
MW	333.37
InChIKey	QLRGZHSLCMSKID-ORDQFMGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.7615
PSA	80.01
MR	94.8649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	264.62322
PM7_Total_Energy_ev	-3843.48501
PM7_Electronic_Energy_ev	-28763.28332
PM7_Dipole_Debye	13.64884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.736
PM7_LUMO_Energy_ev	-4.909
PM7_COSMO_Area_square_ang	358.84
PM7_COSMO_Volue_cubic_ang	390.28
PM7_Electron_Affinity_ev	4.909
PM7_Ionization_Energy_ev	11.736
PM7_Energy_Gap_ev	6.827
PM7_Global_Hardness_ev	3.4135
PM7_Global_Softness_ev	0.29295444558371175
PM7_Chemical_Potential_ev	-8.3225
PM7_Electronigativity_ev	8.3225
PM7_Back_Donation_Energy_ev	-0.853375
PM7_Electrophilicity_ev	10.145599274937748
OPENEYE_Name	~{N}-methyl-3-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-1-ium-3-yl]benzamide
SMILES	c1cc(cc(c1)C(=O)NC)c2c[nH+]c3n2ncc(c3)c4cnn(c4)C
Canonical_SMILES	CNC(=O)c1cccc(c1)c1c[nH]c2n1ncc(c2)c1cnn(c1)C
InChI	1/C18H16N6O/c1-19-18(25)13-5-3-4-12(6-13)16-10-20-17-7-14(8-22-24(16)17)15-9-21-23(2)11-15/h3-11H,1-2H3,(H,19,25)/p+1/fC18H17N6O/h19-20H/q+1
InChI_3D	1S/C18H17N6O/c1-19-18(25)13-5-3-4-12(6-13)16-10-20-17-7-14(8-22-24(16)17)15-9-21-23(2)11-15/h3-11,20H,1-2H3,(H,19,25)
AuxInfo	1/1/N:18,17,1,2,3,4,13,14,5,6,7,8,10,15,9,11,12,16,24,19,20,21,22,23,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCN+NNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;s5d7;d3s4;d6s8;;s12;;s9d13s14;s10;;;s6d12;d5;d14;s7s17s20;s11s12s21;s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s24;s19;/rC:4.2938,-2.4228,0;3.9806,-1.4731,0;3.6222,-3.1708,0;2.3312,-2.0116,0;-.9762,2.4973,0;3.2858,.5022,0;-1.7817,1.0945,0;3.0028,-1.2637,0;-.8675,1.5033,0;2.6375,-2.969,0;2.6938,-.3126,0;1.736,1.0058,0;.868,1.5137,0;;0,1.0058,0;1.9694,-3.713,0;-3.4491,1.7286,0;1.6117,-5.4077,0;2.6938,1.3168,0;-1.9543,2.7071,0;.868,-.4979,0;-2.4549,1.8361,0;1.736,-.0013,0;2.2798,-4.6637,0;.991,-3.5065,0;4.7831,-2.5254,0;4.3147,-1.101,0;3.7788,-3.6456,0;1.8423,-1.9069,0;-.605,2.8323,0;3.7858,.5022,0;-1.8843,.6051,0;.868,2.0137,0;-.4327,-.2506,0;-3.3953,1.2315,0;-3.5029,2.2257,0;-3.9462,1.6748,0;1.9837,-5.7418,0;1.2396,-5.0737,0;1.2776,-5.7798,0;2.769,-4.7669,0;2.8483,1.7923,0;
Duplicates	CHEMBL5189074_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189074_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189074_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189074_p7.sdf