CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190948_p7 (2533211)

Formula C₂₁H₂₆N₈O₂

MW 422.49

InChIKey FRKAXDIDQXFEFR-PSOFRILUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 0.6798

PSA 106.57

MR 117.727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 413.1202

PM7_Total_Energy_ev -4992.67885

PM7_Electronic_Energy_ev -45206.61666

PM7_Dipole_Debye 5.76212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.47

PM7_LUMO_Energy_ev -6.924

PM7_COSMO_Area_square_ang 426.02

PM7_COSMO_Volue_cubic_ang 510.02

PM7_Electron_Affinity_ev 6.924

PM7_Ionization_Energy_ev 14.47

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -10.697

PM7_Electronigativity_ev 10.697

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 15.163770076861914

OPENEYE_Name dimethyl-[2-[3-[5-(methylcarbamoyl)-3-pyridyl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-1-ium-6-yl]oxyethyl]ammonium

SMILES c1c(cncc1C(=O)NC)c2c[nH+]c3n2nc(c(c3)c4cnn(c4)C)OCC[NH+](C)C

Canonical_SMILES CNC(=O)c1cncc(c1)c1c[nH]c2n1nc(OCC[NH+](C)C)c(c2)c1cnn(c1)C

InChI 1/C21H24N8O2/c1-22-20(30)15-7-14(9-23-10-15)18-12-24-19-8-17(16-11-25-28(4)13-16)21(26-29(18)19)31-6-5-27(2)3/h7-13H,5-6H2,1-4H3,(H,22,30)/p+2/fC21H26N8O2/h22,24,27H/q+2

InChI_3D 1S/C21H25N8O2/c1-22-20(30)15-7-14(9-23-10-15)18-12-24-19-8-17(16-11-25-28(4)13-16)21(26-29(18)19)31-6-5-27(2)3/h7-13,24H,5-6H2,1-4H3,(H,22,30)/p+1

AuxInfo 1/1/N:17,18,19,16,20,21,1,12,2,4,3,5,6,7,9,8,13,10,11,15,14,28,22,23,24,25,29,26,27,30,31/E:(2,3)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNN+NNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s3d6;s1d4;d5s7;;s11;s8d12;s13;s9;;;;;;s20;d2s4;s5d11;d3;d14;s6s16s24;s10s11s25;s15s17;s18s19s20;d15;s14s21;s1;s2;s3;s4;s5;s6;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s28;s23;s29;/rC:3.9806,-2.4789,0;2.3312,-3.0174,0;-1.7803,.0893,0;3.6222,-4.1766,0;3.2858,-.5036,0;-.9764,1.493,0;3.0028,-2.2695,0;-.8675,.4975,0;4.2938,-3.4286,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;5.2725,-3.6337,0;-2.3657,2.6119,0;6.9182,-3.0938,0;.1389,-4.5056,0;-.8597,-5.507,0;-.8625,-3.507,0;-.8639,-2.507,0;2.6375,-3.9748,0;2.6938,.311,0;-2.4554,.8276,0;.868,-1.5037,0;-1.9564,1.6995,0;1.736,-1.0071,0;5.9395,-2.8887,0;-.8611,-4.507,0;5.5842,-4.5839,0;-.8653,-1.507,0;4.3147,-2.1068,0;1.8423,-2.9127,0;-1.882,-.4002,0;3.7788,-4.6514,0;3.7858,-.5036,0;-.6058,1.8287,0;.868,1.0079,0;-2.8219,2.4072,0;-1.9095,2.8166,0;-2.5704,3.0681,0;7.0208,-2.6044,0;6.8157,-3.5832,0;7.4076,-3.1964,0;.1382,-4.0056,0;.1396,-5.0056,0;.6389,-4.5049,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-.859,-6.007,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;5.7836,-2.4136,0;2.8483,.7865,0;-1.3611,-4.5077,0;

Duplicates CHEMBL5190948_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190948_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190948_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190948_p7.sdf

Formula	C₂₁H₂₆N₈O₂
MW	422.49
InChIKey	FRKAXDIDQXFEFR-PSOFRILUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	0.6798
PSA	106.57
MR	117.727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	413.1202
PM7_Total_Energy_ev	-4992.67885
PM7_Electronic_Energy_ev	-45206.61666
PM7_Dipole_Debye	5.76212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.47
PM7_LUMO_Energy_ev	-6.924
PM7_COSMO_Area_square_ang	426.02
PM7_COSMO_Volue_cubic_ang	510.02
PM7_Electron_Affinity_ev	6.924
PM7_Ionization_Energy_ev	14.47
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-10.697
PM7_Electronigativity_ev	10.697
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	15.163770076861914
OPENEYE_Name	dimethyl-[2-[3-[5-(methylcarbamoyl)-3-pyridyl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-1-ium-6-yl]oxyethyl]ammonium
SMILES	c1c(cncc1C(=O)NC)c2c[nH+]c3n2nc(c(c3)c4cnn(c4)C)OCC[NH+](C)C
Canonical_SMILES	CNC(=O)c1cncc(c1)c1c[nH]c2n1nc(OCC[NH+](C)C)c(c2)c1cnn(c1)C
InChI	1/C21H24N8O2/c1-22-20(30)15-7-14(9-23-10-15)18-12-24-19-8-17(16-11-25-28(4)13-16)21(26-29(18)19)31-6-5-27(2)3/h7-13H,5-6H2,1-4H3,(H,22,30)/p+2/fC21H26N8O2/h22,24,27H/q+2
InChI_3D	1S/C21H25N8O2/c1-22-20(30)15-7-14(9-23-10-15)18-12-24-19-8-17(16-11-25-28(4)13-16)21(26-29(18)19)31-6-5-27(2)3/h7-13,24H,5-6H2,1-4H3,(H,22,30)/p+1
AuxInfo	1/1/N:17,18,19,16,20,21,1,12,2,4,3,5,6,7,9,8,13,10,11,15,14,28,22,23,24,25,29,26,27,30,31/E:(2,3)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNN+NNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s3d6;s1d4;d5s7;;s11;s8d12;s13;s9;;;;;;s20;d2s4;s5d11;d3;d14;s6s16s24;s10s11s25;s15s17;s18s19s20;d15;s14s21;s1;s2;s3;s4;s5;s6;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s28;s23;s29;/rC:3.9806,-2.4789,0;2.3312,-3.0174,0;-1.7803,.0893,0;3.6222,-4.1766,0;3.2858,-.5036,0;-.9764,1.493,0;3.0028,-2.2695,0;-.8675,.4975,0;4.2938,-3.4286,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;5.2725,-3.6337,0;-2.3657,2.6119,0;6.9182,-3.0938,0;.1389,-4.5056,0;-.8597,-5.507,0;-.8625,-3.507,0;-.8639,-2.507,0;2.6375,-3.9748,0;2.6938,.311,0;-2.4554,.8276,0;.868,-1.5037,0;-1.9564,1.6995,0;1.736,-1.0071,0;5.9395,-2.8887,0;-.8611,-4.507,0;5.5842,-4.5839,0;-.8653,-1.507,0;4.3147,-2.1068,0;1.8423,-2.9127,0;-1.882,-.4002,0;3.7788,-4.6514,0;3.7858,-.5036,0;-.6058,1.8287,0;.868,1.0079,0;-2.8219,2.4072,0;-1.9095,2.8166,0;-2.5704,3.0681,0;7.0208,-2.6044,0;6.8157,-3.5832,0;7.4076,-3.1964,0;.1382,-4.0056,0;.1396,-5.0056,0;.6389,-4.5049,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-.859,-6.007,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;5.7836,-2.4136,0;2.8483,.7865,0;-1.3611,-4.5077,0;
Duplicates	CHEMBL5190948_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190948_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190948_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190948_p7.sdf