CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195611_p7 (2538349)

Formula C₂₈H₃₇N₉

MW 499.66

InChIKey ZCUAKOZUNBGFHR-VNABQIELNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 2.32

logP 3.16818

PSA 89.85

MR 162.434

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 498.51223

PM7_Total_Energy_ev -5596.88719

PM7_Electronic_Energy_ev -53515.34796

PM7_Dipole_Debye 32.081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.885

PM7_LUMO_Energy_ev -5.683

PM7_COSMO_Area_square_ang 541.57

PM7_COSMO_Volue_cubic_ang 628.07

PM7_Electron_Affinity_ev 5.683

PM7_Ionization_Energy_ev 11.885

PM7_Energy_Gap_ev 6.202

PM7_Global_Hardness_ev 3.101

PM7_Global_Softness_ev 0.32247662044501774

PM7_Chemical_Potential_ev -8.784

PM7_Electronigativity_ev 8.784

PM7_Back_Donation_Energy_ev -0.77525

PM7_Electrophilicity_ev 12.440931312479846

OPENEYE_Name 4-[3-[[4-[[6-(4-methylpiperazin-4-ium-1-yl)pyrido[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[NH+](CC6)C)ncn4

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

InChI 1/C28H35N9/c1-34-12-14-36(15-13-34)26-7-6-25-27(33-26)28(31-20-30-25)32-23-8-10-35(11-9-23)17-22-18-37(19-22)24-4-2-21(16-29)3-5-24/h2-7,20,22-23H,8-15,17-19H2,1H3,(H,30,31,32)/p+2/fC28H37N9/h32,34-35H/q+2

InChI_3D 1S/C28H35N9/c1-34-12-14-36(15-13-34)26-7-6-25-27(33-26)28(31-20-30-25)32-23-8-10-35(11-9-23)17-22-18-37(19-22)24-4-2-21(16-29)3-5-24/h2-7,20,22-23H,8-15,17-19H2,1H3,(H,30,31,32)/p+2

AuxInfo 1/1/N:27,2,3,5,6,4,7,15,16,17,18,21,22,19,20,1,28,23,24,8,9,25,26,12,10,13,11,14,29,30,31,37,32,35,36,34,33/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s7;s11;;;s15;s16;;;s19;s20;;;s23s24;s15s16;;s25;t1;d8s10;s8d14;s11d13;s12s23s24;s13s19s20;s21s22s27;s17s18s28;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;s27;s28;s28;s37;s35;s36;/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;.8644,-2.5058,0;1.732,-1.0035,0;1.7348,-3.0084,0;2.6023,-1.5062,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;3.2032,-4.1568,0;-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;2.608,-2.5111,0;-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;.3722,-2.418,0;.6929,-2.9755,0;2.053,-.6202,0;1.4099,-.621,0;1.4126,-3.3908,0;2.0546,-3.3927,0;3.0951,-1.5911,0;2.7725,-1.036,0;-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;2.733,-4.3268,0;3.6734,-3.9867,0;3.3733,-4.627,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;-2.173,-2.7558,0;3.1003,-2.4234,0;-4.6405,-5.7382,0;

Duplicates CHEMBL5195611_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p7.sdf

Formula	C₂₈H₃₇N₉
MW	499.66
InChIKey	ZCUAKOZUNBGFHR-VNABQIELNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	2.32
logP	3.16818
PSA	89.85
MR	162.434
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	498.51223
PM7_Total_Energy_ev	-5596.88719
PM7_Electronic_Energy_ev	-53515.34796
PM7_Dipole_Debye	32.081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.885
PM7_LUMO_Energy_ev	-5.683
PM7_COSMO_Area_square_ang	541.57
PM7_COSMO_Volue_cubic_ang	628.07
PM7_Electron_Affinity_ev	5.683
PM7_Ionization_Energy_ev	11.885
PM7_Energy_Gap_ev	6.202
PM7_Global_Hardness_ev	3.101
PM7_Global_Softness_ev	0.32247662044501774
PM7_Chemical_Potential_ev	-8.784
PM7_Electronigativity_ev	8.784
PM7_Back_Donation_Energy_ev	-0.77525
PM7_Electrophilicity_ev	12.440931312479846
OPENEYE_Name	4-[3-[[4-[[6-(4-methylpiperazin-4-ium-1-yl)pyrido[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[NH+](CC6)C)ncn4
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1nc(cc2)N1CC[N@H+](CC1)C
InChI	1/C28H35N9/c1-34-12-14-36(15-13-34)26-7-6-25-27(33-26)28(31-20-30-25)32-23-8-10-35(11-9-23)17-22-18-37(19-22)24-4-2-21(16-29)3-5-24/h2-7,20,22-23H,8-15,17-19H2,1H3,(H,30,31,32)/p+2/fC28H37N9/h32,34-35H/q+2
InChI_3D	1S/C28H35N9/c1-34-12-14-36(15-13-34)26-7-6-25-27(33-26)28(31-20-30-25)32-23-8-10-35(11-9-23)17-22-18-37(19-22)24-4-2-21(16-29)3-5-24/h2-7,20,22-23H,8-15,17-19H2,1H3,(H,30,31,32)/p+2
AuxInfo	1/1/N:27,2,3,5,6,4,7,15,16,17,18,21,22,19,20,1,28,23,24,8,9,25,26,12,10,13,11,14,29,30,31,37,32,35,36,34,33/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s7;s11;;;s15;s16;;;s19;s20;;;s23s24;s15s16;;s25;t1;d8s10;s8d14;s11d13;s12s23s24;s13s19s20;s21s22s27;s17s18s28;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;s27;s28;s28;s37;s35;s36;/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;.8644,-2.5058,0;1.732,-1.0035,0;1.7348,-3.0084,0;2.6023,-1.5062,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;3.2032,-4.1568,0;-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;2.608,-2.5111,0;-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;.3722,-2.418,0;.6929,-2.9755,0;2.053,-.6202,0;1.4099,-.621,0;1.4126,-3.3908,0;2.0546,-3.3927,0;3.0951,-1.5911,0;2.7725,-1.036,0;-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;2.733,-4.3268,0;3.6734,-3.9867,0;3.3733,-4.627,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;-2.173,-2.7558,0;3.1003,-2.4234,0;-4.6405,-5.7382,0;
Duplicates	CHEMBL5195611_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p7.sdf