CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187553_p7 (2529475)

Formula C₃₀H₄₁N₉

MW 527.71

InChIKey FDLXLYIFHPVTGM-XYHSNIDONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.44

logP 2.37758

PSA 89.85

MR 168.428

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 482.02837

PM7_Total_Energy_ev -5897.05977

PM7_Electronic_Energy_ev -58319.88957

PM7_Dipole_Debye 32.30321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.818

PM7_LUMO_Energy_ev -5.465

PM7_COSMO_Area_square_ang 573.87

PM7_COSMO_Volue_cubic_ang 670.62

PM7_Electron_Affinity_ev 5.465

PM7_Ionization_Energy_ev 11.818

PM7_Energy_Gap_ev 6.353

PM7_Global_Hardness_ev 3.1765

PM7_Global_Softness_ev 0.31481189988981584

PM7_Chemical_Potential_ev -8.6415

PM7_Electronigativity_ev 8.6415

PM7_Back_Donation_Energy_ev -0.794125

PM7_Electrophilicity_ev 11.754371517393357

OPENEYE_Name [1-[4-[[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-1-ium-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-4-piperidyl]-dimethyl-ammonium

SMILES C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5c(ccc(n5)N6CCC(CC6)[NH+](C)C)ncn4

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1nc(cc2)N1CC[C@H](CC1)[NH+](C)C

InChI 1/C30H39N9/c1-36(2)25-11-15-38(16-12-25)28-8-7-27-29(35-28)30(33-21-32-27)34-24-9-13-37(14-10-24)18-23-19-39(20-23)26-5-3-22(17-31)4-6-26/h3-8,21,23-25H,9-16,18-20H2,1-2H3,(H,32,33,34)/p+2/fC30H41N9/h34,36-37H/q+2

InChI_3D 1S/C30H39N9/c1-36(2)25-11-15-38(16-12-25)28-8-7-27-29(35-28)30(33-21-32-27)34-24-9-13-37(14-10-24)18-23-19-39(20-23)26-5-3-22(17-31)4-6-26/h3-8,21,23-25H,9-16,18-20H2,1-2H3,(H,32,33,34)/p+2

AuxInfo 1/1/N:28,29,2,3,5,6,4,7,17,18,15,16,21,22,19,20,1,30,23,24,8,9,25,26,27,12,10,13,11,14,31,32,33,38,34,39,37,36,35/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s7;s11;;;;;s15;s16;s17;s18;;;s23s24;s17s18;s15s16;;;s25;t1;d8s10;s8d14;s11d13;s12s23s24;s13s19s20;s21s22s30;s14s26;s27s28s29;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s38;s37;s39;/rC:-9.2696,-12.2437,0;-8.0401,-11.0257,0;-9.7145,-10.5712,0;-.8723,.5045,0;-7.7768,-10.0556,0;-9.4512,-9.6011,0;;-3.4735,-.0022,0;-9.0076,-11.2786,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-8.481,-9.3384,0;.0013,-1.0057,0;-2.6056,-1.5057,0;1.7435,-3.0136,0;2.6112,-1.5112,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;.8731,-2.5109,0;1.7408,-1.0085,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;2.6082,-2.5112,0;4.5045,-3.1942,0;5.3169,-2.0366,0;-6.3302,-6.1385,0;-9.5315,-13.2087,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-8.219,-8.3733,0;.8673,-1.5058,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;4.3319,-2.2092,0;-7.6882,-11.3809,0;-10.1977,-10.6997,0;-.8736,1.0045,0;-7.293,-9.9292,0;-9.8046,-9.2474,0;.4329,.2501,0;-3.9072,.2465,0;2.0656,-3.3961,0;1.4225,-3.3969,0;2.7827,-1.0415,0;3.1035,-1.599,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;.7029,-2.9811,0;.3803,-2.426,0;1.4209,-.6242,0;2.0629,-.6261,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-8.9647,-7.0719,0;-9.15,-7.7543,0;-7.1028,-8.31,0;-6.9176,-7.6276,0;-8.0971,-6.5748,0;-4.2917,-2.91,0;2.7796,-2.9809,0;4.012,-3.2805,0;4.997,-3.1079,0;4.5908,-3.6867,0;5.2307,-1.5441,0;5.4032,-2.5291,0;5.8094,-1.9503,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;-2.173,-2.7558,0;-4.6405,-5.7382,0;4.2457,-1.7167,0;

Duplicates CHEMBL5187553_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p7.sdf

Formula	C₃₀H₄₁N₉
MW	527.71
InChIKey	FDLXLYIFHPVTGM-XYHSNIDONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.44
logP	2.37758
PSA	89.85
MR	168.428
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	482.02837
PM7_Total_Energy_ev	-5897.05977
PM7_Electronic_Energy_ev	-58319.88957
PM7_Dipole_Debye	32.30321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.818
PM7_LUMO_Energy_ev	-5.465
PM7_COSMO_Area_square_ang	573.87
PM7_COSMO_Volue_cubic_ang	670.62
PM7_Electron_Affinity_ev	5.465
PM7_Ionization_Energy_ev	11.818
PM7_Energy_Gap_ev	6.353
PM7_Global_Hardness_ev	3.1765
PM7_Global_Softness_ev	0.31481189988981584
PM7_Chemical_Potential_ev	-8.6415
PM7_Electronigativity_ev	8.6415
PM7_Back_Donation_Energy_ev	-0.794125
PM7_Electrophilicity_ev	11.754371517393357
OPENEYE_Name	[1-[4-[[1-[[1-(4-cyanophenyl)azetidin-3-yl]methyl]piperidin-1-ium-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-4-piperidyl]-dimethyl-ammonium
SMILES	C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5c(ccc(n5)N6CCC(CC6)[NH+](C)C)ncn4
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1nc(cc2)N1CC[C@H](CC1)[NH+](C)C
InChI	1/C30H39N9/c1-36(2)25-11-15-38(16-12-25)28-8-7-27-29(35-28)30(33-21-32-27)34-24-9-13-37(14-10-24)18-23-19-39(20-23)26-5-3-22(17-31)4-6-26/h3-8,21,23-25H,9-16,18-20H2,1-2H3,(H,32,33,34)/p+2/fC30H41N9/h34,36-37H/q+2
InChI_3D	1S/C30H39N9/c1-36(2)25-11-15-38(16-12-25)28-8-7-27-29(35-28)30(33-21-32-27)34-24-9-13-37(14-10-24)18-23-19-39(20-23)26-5-3-22(17-31)4-6-26/h3-8,21,23-25H,9-16,18-20H2,1-2H3,(H,32,33,34)/p+2
AuxInfo	1/1/N:28,29,2,3,5,6,4,7,17,18,15,16,21,22,19,20,1,30,23,24,8,9,25,26,27,12,10,13,11,14,31,32,33,38,34,39,37,36,35/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s7;s11;;;;;s15;s16;s17;s18;;;s23s24;s17s18;s15s16;;;s25;t1;d8s10;s8d14;s11d13;s12s23s24;s13s19s20;s21s22s30;s14s26;s27s28s29;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s38;s37;s39;/rC:-9.2696,-12.2437,0;-8.0401,-11.0257,0;-9.7145,-10.5712,0;-.8723,.5045,0;-7.7768,-10.0556,0;-9.4512,-9.6011,0;;-3.4735,-.0022,0;-9.0076,-11.2786,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-8.481,-9.3384,0;.0013,-1.0057,0;-2.6056,-1.5057,0;1.7435,-3.0136,0;2.6112,-1.5112,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;.8731,-2.5109,0;1.7408,-1.0085,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;2.6082,-2.5112,0;4.5045,-3.1942,0;5.3169,-2.0366,0;-6.3302,-6.1385,0;-9.5315,-13.2087,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-8.219,-8.3733,0;.8673,-1.5058,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;4.3319,-2.2092,0;-7.6882,-11.3809,0;-10.1977,-10.6997,0;-.8736,1.0045,0;-7.293,-9.9292,0;-9.8046,-9.2474,0;.4329,.2501,0;-3.9072,.2465,0;2.0656,-3.3961,0;1.4225,-3.3969,0;2.7827,-1.0415,0;3.1035,-1.599,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;.7029,-2.9811,0;.3803,-2.426,0;1.4209,-.6242,0;2.0629,-.6261,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-8.9647,-7.0719,0;-9.15,-7.7543,0;-7.1028,-8.31,0;-6.9176,-7.6276,0;-8.0971,-6.5748,0;-4.2917,-2.91,0;2.7796,-2.9809,0;4.012,-3.2805,0;4.997,-3.1079,0;4.5908,-3.6867,0;5.2307,-1.5441,0;5.4032,-2.5291,0;5.8094,-1.9503,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;-2.173,-2.7558,0;-4.6405,-5.7382,0;4.2457,-1.7167,0;
Duplicates	CHEMBL5187553_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p7.sdf