CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188417_p7 (2530395)

Formula C₂₇H₃₅N₉

MW 485.63

InChIKey FNLMOWYVYCOJCX-LWVSAPARNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.21688

PSA 102.02

MR 157.533

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 503.57831

PM7_Total_Energy_ev -5446.93524

PM7_Electronic_Energy_ev -51163.96369

PM7_Dipole_Debye 33.92783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.897

PM7_LUMO_Energy_ev -5.742

PM7_COSMO_Area_square_ang 522.81

PM7_COSMO_Volue_cubic_ang 603.45

PM7_Electron_Affinity_ev 5.742

PM7_Ionization_Energy_ev 11.897

PM7_Energy_Gap_ev 6.155

PM7_Global_Hardness_ev 3.0775

PM7_Global_Softness_ev 0.3249390739236393

PM7_Chemical_Potential_ev -8.8195

PM7_Electronigativity_ev 8.8195

PM7_Back_Donation_Energy_ev -0.769375

PM7_Electrophilicity_ev 12.63746226645004

OPENEYE_Name 4-[3-[[4-[(6-piperazin-4-ium-1-ylpyrido[3,2-d]pyrimidin-4-yl)amino]piperidin-1-ium-1-yl]methyl]azetidin-1-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5c(ccc(n5)N6CC[NH2+]CC6)ncn4

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1nc(cc2)N1CC[NH2+]CC1

InChI 1/C27H33N9/c28-15-20-1-3-23(4-2-20)36-17-21(18-36)16-34-11-7-22(8-12-34)32-27-26-24(30-19-31-27)5-6-25(33-26)35-13-9-29-10-14-35/h1-6,19,21-22,29H,7-14,16-18H2,(H,30,31,32)/p+2/fC27H35N9/h29,32,34H/q+2

InChI_3D 1S/C27H33N9/c28-15-20-1-3-23(4-2-20)36-17-21(18-36)16-34-11-7-22(8-12-34)32-27-26-24(30-19-31-27)5-6-25(33-26)35-13-9-29-10-14-35/h1-6,19,21-22,29H,7-14,16-18H2,(H,30,31,32)/p+2

AuxInfo 1/1/N:2,3,5,6,4,7,15,16,19,20,17,18,21,22,1,27,23,24,8,9,25,26,12,10,13,11,14,28,32,29,30,36,31,35,34,33/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s7;s11;;;s15;s16;;;s19;s20;;;s23s24;s15s16;s25;t1;d8s10;s8d14;s11d13;s19s20;s12s23s24;s13s21s22;s17s18s27;s14s26;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;s27;s32;s36;s32;s35;/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;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;2.6023,-1.5062,0;1.7348,-3.0084,0;1.732,-1.0035,0;.8644,-2.5058,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;-6.3302,-6.1385,0;-9.5315,-13.2087,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;2.608,-2.5111,0;-8.219,-8.3733,0;.8673,-1.5058,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;-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;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;2.7725,-1.036,0;3.0951,-1.5911,0;2.0546,-3.3927,0;1.4126,-3.3908,0;1.4099,-.621,0;2.053,-.6202,0;.6929,-2.9755,0;.3722,-2.418,0;-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;-6.0816,-6.5724,0;-6.5788,-5.7047,0;3.1003,-2.4234,0;-2.173,-2.7558,0;2.7781,-2.9813,0;-4.6405,-5.7382,0;

Duplicates CHEMBL5188417_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p7.sdf

Formula	C₂₇H₃₅N₉
MW	485.63
InChIKey	FNLMOWYVYCOJCX-LWVSAPARNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.21688
PSA	102.02
MR	157.533
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	503.57831
PM7_Total_Energy_ev	-5446.93524
PM7_Electronic_Energy_ev	-51163.96369
PM7_Dipole_Debye	33.92783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.897
PM7_LUMO_Energy_ev	-5.742
PM7_COSMO_Area_square_ang	522.81
PM7_COSMO_Volue_cubic_ang	603.45
PM7_Electron_Affinity_ev	5.742
PM7_Ionization_Energy_ev	11.897
PM7_Energy_Gap_ev	6.155
PM7_Global_Hardness_ev	3.0775
PM7_Global_Softness_ev	0.3249390739236393
PM7_Chemical_Potential_ev	-8.8195
PM7_Electronigativity_ev	8.8195
PM7_Back_Donation_Energy_ev	-0.769375
PM7_Electrophilicity_ev	12.63746226645004
OPENEYE_Name	4-[3-[[4-[(6-piperazin-4-ium-1-ylpyrido[3,2-d]pyrimidin-4-yl)amino]piperidin-1-ium-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5c(ccc(n5)N6CC[NH2+]CC6)ncn4
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1nc(cc2)N1CC[NH2+]CC1
InChI	1/C27H33N9/c28-15-20-1-3-23(4-2-20)36-17-21(18-36)16-34-11-7-22(8-12-34)32-27-26-24(30-19-31-27)5-6-25(33-26)35-13-9-29-10-14-35/h1-6,19,21-22,29H,7-14,16-18H2,(H,30,31,32)/p+2/fC27H35N9/h29,32,34H/q+2
InChI_3D	1S/C27H33N9/c28-15-20-1-3-23(4-2-20)36-17-21(18-36)16-34-11-7-22(8-12-34)32-27-26-24(30-19-31-27)5-6-25(33-26)35-13-9-29-10-14-35/h1-6,19,21-22,29H,7-14,16-18H2,(H,30,31,32)/p+2
AuxInfo	1/1/N:2,3,5,6,4,7,15,16,19,20,17,18,21,22,1,27,23,24,8,9,25,26,12,10,13,11,14,28,32,29,30,36,31,35,34,33/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s7;s11;;;s15;s16;;;s19;s20;;;s23s24;s15s16;s25;t1;d8s10;s8d14;s11d13;s19s20;s12s23s24;s13s21s22;s17s18s27;s14s26;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;s27;s32;s36;s32;s35;/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;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;2.6023,-1.5062,0;1.7348,-3.0084,0;1.732,-1.0035,0;.8644,-2.5058,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;-6.3302,-6.1385,0;-9.5315,-13.2087,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;2.608,-2.5111,0;-8.219,-8.3733,0;.8673,-1.5058,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;-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;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;2.7725,-1.036,0;3.0951,-1.5911,0;2.0546,-3.3927,0;1.4126,-3.3908,0;1.4099,-.621,0;2.053,-.6202,0;.6929,-2.9755,0;.3722,-2.418,0;-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;-6.0816,-6.5724,0;-6.5788,-5.7047,0;3.1003,-2.4234,0;-2.173,-2.7558,0;2.7781,-2.9813,0;-4.6405,-5.7382,0;
Duplicates	CHEMBL5188417_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p7.sdf