CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198558_p7 (2541481)

Formula C₂₈H₃₇N₉

MW 499.66

InChIKey IMNJROKKFNYZBD-WIWIFMKMNA-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 1.88

logP 3.16818

PSA 89.85

MR 162.434

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 498.95112

PM7_Total_Energy_ev -5596.891

PM7_Electronic_Energy_ev -53202.20381

PM7_Dipole_Debye 30.77946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.877

PM7_LUMO_Energy_ev -5.867

PM7_COSMO_Area_square_ang 541.46

PM7_COSMO_Volue_cubic_ang 626.2

PM7_Electron_Affinity_ev 5.867

PM7_Ionization_Energy_ev 11.877

PM7_Energy_Gap_ev 6.01

PM7_Global_Hardness_ev 3.005

PM7_Global_Softness_ev 0.33277870216306155

PM7_Chemical_Potential_ev -8.872

PM7_Electronigativity_ev 8.872

PM7_Back_Donation_Energy_ev -0.75125

PM7_Electrophilicity_ev 13.096902495840267

OPENEYE_Name 4-[3-[[4-[[6-(4-methylpiperazin-4-ium-1-yl)pyrido[3,4-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)Nc4c5cc(ncc5ncn4)N6CC[NH+](CC6)C

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(nc2)N1CC[N@H+](CC1)C

InChI 1/C28H35N9/c1-34-10-12-36(13-11-34)27-14-25-26(16-30-27)31-20-32-28(25)33-23-6-8-35(9-7-23)17-22-18-37(19-22)24-4-2-21(15-29)3-5-24/h2-5,14,16,20,22-23H,6-13,17-19H2,1H3,(H,31,32,33)/p+2/fC28H37N9/h33-35H/q+2

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

AuxInfo 1/1/N:27,2,3,4,5,15,16,17,18,21,22,19,20,6,1,7,28,23,24,8,9,25,26,12,10,11,13,14,29,30,31,32,37,35,36,34,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s10;;;s15;s16;;;s19;s20;;;s23s24;s15s16;;s25;t1;s7d13;d8s11;s8d14;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:-9.2674,12.2514,0;-8.0383,11.0331,0;-9.7129,10.5791,0;-7.7753,10.0629,0;-9.4499,9.6089,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.0058,11.2862,0;-1.739,1.0035,0;-1.7377,-.0022,0;-8.4797,9.3459,0;-.0013,1.0057,0;-2.6069,1.5113,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;1.7294,1.0038,0;.8616,2.5059,0;2.5997,1.5066,0;1.7319,3.0087,0;-8.7155,7.5133,0;-7.3507,7.8833,0;-7.8481,7.0159,0;-4.1224,3.3863,0;2.9452,3.4519,0;-6.33,6.1453,0;-9.5291,13.2166,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-8.2181,8.3807,0;.8646,1.5059,0;2.6052,2.5115,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-7.6863,11.3882,0;-10.196,10.7078,0;-7.2916,9.9363,0;-9.8034,9.2554,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;1.4074,.6213,0;2.0505,.6205,0;.69,2.9756,0;.3693,2.4181,0;2.7699,1.0364,0;3.0924,1.5916,0;2.0517,3.3931,0;1.4096,3.391,0;-8.9642,7.0796,0;-9.1492,7.762,0;-7.1019,8.317,0;-6.9169,7.6346,0;-8.0968,6.5821,0;-4.2925,2.9161,0;3.4154,3.282,0;2.4749,3.6219,0;3.1151,3.9222,0;-6.5787,5.7116,0;-6.0812,6.5791,0;-2.1739,2.7613,0;3.0975,2.4239,0;-4.6404,5.7445,0;

Duplicates CHEMBL5198558_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p7.sdf

Formula	C₂₈H₃₇N₉
MW	499.66
InChIKey	IMNJROKKFNYZBD-WIWIFMKMNA-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	1.88
logP	3.16818
PSA	89.85
MR	162.434
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	498.95112
PM7_Total_Energy_ev	-5596.891
PM7_Electronic_Energy_ev	-53202.20381
PM7_Dipole_Debye	30.77946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.877
PM7_LUMO_Energy_ev	-5.867
PM7_COSMO_Area_square_ang	541.46
PM7_COSMO_Volue_cubic_ang	626.2
PM7_Electron_Affinity_ev	5.867
PM7_Ionization_Energy_ev	11.877
PM7_Energy_Gap_ev	6.01
PM7_Global_Hardness_ev	3.005
PM7_Global_Softness_ev	0.33277870216306155
PM7_Chemical_Potential_ev	-8.872
PM7_Electronigativity_ev	8.872
PM7_Back_Donation_Energy_ev	-0.75125
PM7_Electrophilicity_ev	13.096902495840267
OPENEYE_Name	4-[3-[[4-[[6-(4-methylpiperazin-4-ium-1-yl)pyrido[3,4-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)Nc4c5cc(ncc5ncn4)N6CC[NH+](CC6)C
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(nc2)N1CC[N@H+](CC1)C
InChI	1/C28H35N9/c1-34-10-12-36(13-11-34)27-14-25-26(16-30-27)31-20-32-28(25)33-23-6-8-35(9-7-23)17-22-18-37(19-22)24-4-2-21(15-29)3-5-24/h2-5,14,16,20,22-23H,6-13,17-19H2,1H3,(H,31,32,33)/p+2/fC28H37N9/h33-35H/q+2
InChI_3D	1S/C28H35N9/c1-34-10-12-36(13-11-34)27-14-25-26(16-30-27)31-20-32-28(25)33-23-6-8-35(9-7-23)17-22-18-37(19-22)24-4-2-21(15-29)3-5-24/h2-5,14,16,20,22-23H,6-13,17-19H2,1H3,(H,31,32,33)/p+2
AuxInfo	1/1/N:27,2,3,4,5,15,16,17,18,21,22,19,20,6,1,7,28,23,24,8,9,25,26,12,10,11,13,14,29,30,31,32,37,35,36,34,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s10;;;s15;s16;;;s19;s20;;;s23s24;s15s16;;s25;t1;s7d13;d8s11;s8d14;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:-9.2674,12.2514,0;-8.0383,11.0331,0;-9.7129,10.5791,0;-7.7753,10.0629,0;-9.4499,9.6089,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.0058,11.2862,0;-1.739,1.0035,0;-1.7377,-.0022,0;-8.4797,9.3459,0;-.0013,1.0057,0;-2.6069,1.5113,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;1.7294,1.0038,0;.8616,2.5059,0;2.5997,1.5066,0;1.7319,3.0087,0;-8.7155,7.5133,0;-7.3507,7.8833,0;-7.8481,7.0159,0;-4.1224,3.3863,0;2.9452,3.4519,0;-6.33,6.1453,0;-9.5291,13.2166,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-8.2181,8.3807,0;.8646,1.5059,0;2.6052,2.5115,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-7.6863,11.3882,0;-10.196,10.7078,0;-7.2916,9.9363,0;-9.8034,9.2554,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;1.4074,.6213,0;2.0505,.6205,0;.69,2.9756,0;.3693,2.4181,0;2.7699,1.0364,0;3.0924,1.5916,0;2.0517,3.3931,0;1.4096,3.391,0;-8.9642,7.0796,0;-9.1492,7.762,0;-7.1019,8.317,0;-6.9169,7.6346,0;-8.0968,6.5821,0;-4.2925,2.9161,0;3.4154,3.282,0;2.4749,3.6219,0;3.1151,3.9222,0;-6.5787,5.7116,0;-6.0812,6.5791,0;-2.1739,2.7613,0;3.0975,2.4239,0;-4.6404,5.7445,0;
Duplicates	CHEMBL5198558_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p7.sdf