CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188987_p7 (2531007)

Formula C₂₇H₃₀N₈O₂

MW 498.59

InChIKey POISYAXGHAPNIL-CJNRRVCSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.4068

PSA 115.88

MR 149.299

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 442.48298

PM7_Total_Energy_ev -5783.96901

PM7_Electronic_Energy_ev -51072.63612

PM7_Dipole_Debye 15.15207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.396

PM7_LUMO_Energy_ev -6.187

PM7_COSMO_Area_square_ang 534.44

PM7_COSMO_Volue_cubic_ang 598.57

PM7_Electron_Affinity_ev 6.187

PM7_Ionization_Energy_ev 13.396

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -9.7915

PM7_Electronigativity_ev 9.7915

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 13.299136114578998

OPENEYE_Name ~{N}-[6-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-methyl-pyrimidin-4-yl]-3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-4-methyl-benzamide

SMILES C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3C)C(=O)Nc4cc(nc(n4)C)N5CC[NH+](CC5)CCO

Canonical_SMILES OCC[NH+]1CCN(CC1)c1cc(nc(n1)C)NC(=O)c1ccc(c(c1)C#Cc1c[nH]c2n1nccc2)C

InChI 1/C27H28N8O2/c1-19-5-6-22(16-21(19)7-8-23-18-28-25-4-3-9-29-35(23)25)27(37)32-24-17-26(31-20(2)30-24)34-12-10-33(11-13-34)14-15-36/h3-6,9,16-18,36H,10-15H2,1-2H3,(H,30,31,32,37)/p+2/fC27H30N8O2/h28,32-33H/q+2

InChI_3D 1S/C27H29N8O2/c1-19-5-6-22(16-21(19)7-8-23-18-28-25-4-3-9-29-35(23)25)27(37)32-24-17-26(31-20(2)30-24)34-12-10-33(11-13-34)14-15-36/h3-6,9,16-18,28,36H,10-15H2,1-2H3,(H,30,31,32,37)/p+1

AuxInfo 1/1/N:24,25,17,16,4,3,1,2,18,22,23,20,21,26,27,5,6,7,11,15,8,10,9,13,14,12,19,28,31,30,29,35,34,33,32,37,36/E:(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s1s5;s2d7;s3d5;s4d8;d6;s6;;;s14;d16;s17;s10;;;s20;s21;s11;s15;;s26;s7d14;s12d15;d13s15;d18;s9s14s31;s12s20s21;s22s23s26;s13s19;d19;s27;s3;s4;s5;s6;s7;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s35;s37;s28;s34;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2487,-6.0759,0;3.2649,-5.8697,0;4.6045,-4.3778,0;8.2029,-4.247,0;3.2858,-.5036,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9136,-5.3288,0;2.9459,-4.9166,0;9.1867,-4.4531,0;7.538,-4.9939,0;1.736,0,0;8.8309,-6.151,0;.868,.5079,0;;0,-1.0058,0;5.8923,-5.5339,0;9.5344,-2.7577,0;10.8303,-3.911,0;10.2026,-2.0069,0;11.4985,-3.1602,0;1.9672,-4.7115,0;9.14,-7.1021,0;11.2355,-.4551,0;11.2627,.5445,0;2.6938,.311,0;9.5055,-5.4061,0;7.8472,-5.9449,0;.868,-1.5037,0;1.736,-1.0071,0;9.8515,-3.7061,0;11.1879,-2.2045,0;6.5593,-4.7888,0;6.2041,-6.4841,0;11.2899,1.5442,0;4.4053,-6.5507,0;2.9325,-6.2433,0;4.9386,-4.0057,0;8.0464,-3.7721,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;9.0947,-2.9958,0;9.2239,-2.3658,0;11.2556,-4.1739,0;10.6448,-4.3754,0;9.7765,-1.7452,0;10.3854,-1.5415,0;11.9395,-2.9246,0;11.8078,-3.553,0;2.0697,-4.2221,0;1.8646,-5.2009,0;1.4778,-4.609,0;9.6155,-6.9476,0;8.6644,-7.2566,0;9.2945,-7.5776,0;11.7353,-.4687,0;10.7357,-.4415,0;10.7629,.5581,0;11.7625,.5309,0;6.4034,-4.3137,0;10.8638,1.8058,0;2.8483,.7865,0;11.6828,-2.133,0;

Duplicates CHEMBL5188987_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188987_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188987_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188987_p7.sdf

Formula	C₂₇H₃₀N₈O₂
MW	498.59
InChIKey	POISYAXGHAPNIL-CJNRRVCSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.4068
PSA	115.88
MR	149.299
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	442.48298
PM7_Total_Energy_ev	-5783.96901
PM7_Electronic_Energy_ev	-51072.63612
PM7_Dipole_Debye	15.15207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.396
PM7_LUMO_Energy_ev	-6.187
PM7_COSMO_Area_square_ang	534.44
PM7_COSMO_Volue_cubic_ang	598.57
PM7_Electron_Affinity_ev	6.187
PM7_Ionization_Energy_ev	13.396
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-9.7915
PM7_Electronigativity_ev	9.7915
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	13.299136114578998
OPENEYE_Name	~{N}-[6-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-methyl-pyrimidin-4-yl]-3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-4-methyl-benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3C)C(=O)Nc4cc(nc(n4)C)N5CC[NH+](CC5)CCO
Canonical_SMILES	OCC[NH+]1CCN(CC1)c1cc(nc(n1)C)NC(=O)c1ccc(c(c1)C#Cc1c[nH]c2n1nccc2)C
InChI	1/C27H28N8O2/c1-19-5-6-22(16-21(19)7-8-23-18-28-25-4-3-9-29-35(23)25)27(37)32-24-17-26(31-20(2)30-24)34-12-10-33(11-13-34)14-15-36/h3-6,9,16-18,36H,10-15H2,1-2H3,(H,30,31,32,37)/p+2/fC27H30N8O2/h28,32-33H/q+2
InChI_3D	1S/C27H29N8O2/c1-19-5-6-22(16-21(19)7-8-23-18-28-25-4-3-9-29-35(23)25)27(37)32-24-17-26(31-20(2)30-24)34-12-10-33(11-13-34)14-15-36/h3-6,9,16-18,28,36H,10-15H2,1-2H3,(H,30,31,32,37)/p+1
AuxInfo	1/1/N:24,25,17,16,4,3,1,2,18,22,23,20,21,26,27,5,6,7,11,15,8,10,9,13,14,12,19,28,31,30,29,35,34,33,32,37,36/E:(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s1s5;s2d7;s3d5;s4d8;d6;s6;;;s14;d16;s17;s10;;;s20;s21;s11;s15;;s26;s7d14;s12d15;d13s15;d18;s9s14s31;s12s20s21;s22s23s26;s13s19;d19;s27;s3;s4;s5;s6;s7;s16;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s35;s37;s28;s34;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2487,-6.0759,0;3.2649,-5.8697,0;4.6045,-4.3778,0;8.2029,-4.247,0;3.2858,-.5036,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9136,-5.3288,0;2.9459,-4.9166,0;9.1867,-4.4531,0;7.538,-4.9939,0;1.736,0,0;8.8309,-6.151,0;.868,.5079,0;;0,-1.0058,0;5.8923,-5.5339,0;9.5344,-2.7577,0;10.8303,-3.911,0;10.2026,-2.0069,0;11.4985,-3.1602,0;1.9672,-4.7115,0;9.14,-7.1021,0;11.2355,-.4551,0;11.2627,.5445,0;2.6938,.311,0;9.5055,-5.4061,0;7.8472,-5.9449,0;.868,-1.5037,0;1.736,-1.0071,0;9.8515,-3.7061,0;11.1879,-2.2045,0;6.5593,-4.7888,0;6.2041,-6.4841,0;11.2899,1.5442,0;4.4053,-6.5507,0;2.9325,-6.2433,0;4.9386,-4.0057,0;8.0464,-3.7721,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;9.0947,-2.9958,0;9.2239,-2.3658,0;11.2556,-4.1739,0;10.6448,-4.3754,0;9.7765,-1.7452,0;10.3854,-1.5415,0;11.9395,-2.9246,0;11.8078,-3.553,0;2.0697,-4.2221,0;1.8646,-5.2009,0;1.4778,-4.609,0;9.6155,-6.9476,0;8.6644,-7.2566,0;9.2945,-7.5776,0;11.7353,-.4687,0;10.7357,-.4415,0;10.7629,.5581,0;11.7625,.5309,0;6.4034,-4.3137,0;10.8638,1.8058,0;2.8483,.7865,0;11.6828,-2.133,0;
Duplicates	CHEMBL5188987_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188987_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188987_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188987_p7.sdf