CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198558_p0 (2541480)

Formula C₂₈H₃₅N₉

MW 497.65

InChIKey IMNJROKKFNYZBD-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.73978

PSA 87.45

MR 160.509

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.86945

PM7_Total_Energy_ev -5584.34839

PM7_Electronic_Energy_ev -52446.80401

PM7_Dipole_Debye 4.95152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 538.07

PM7_COSMO_Volue_cubic_ang 618.64

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 7.066

PM7_Global_Hardness_ev 3.533

PM7_Global_Softness_ev 0.2830455703368242

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -0.88325

PM7_Electrophilicity_ev 3.237629351825644

OPENEYE_Name 4-[3-[[4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-1-piperidyl]methyl]azetidin-1-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5cc(ncc5ncn4)N6CCN(CC6)C

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1cc(nc2)N1CCN(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)/f/h33H

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)

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.6734,10.1458,0;-9.6815,8.7276,0;-8.9497,10.3008,0;-8.77,8.3037,0;-8.0383,9.8768,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.7667,9.724,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-.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;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;3.4711,3.0117,0;-5.1548,6.2142,0;-11.5801,10.5675,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;.8646,1.5059,0;2.6052,2.5115,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-10.0912,8.441,0;-8.9945,10.7988,0;-8.7274,7.8055,0;-7.6299,10.1652,0;-.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;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-5.2852,8.0295,0;-4.2925,2.9161,0;3.221,3.4447,0;3.7212,2.5788,0;3.904,3.2619,0;-5.6245,6.0427,0;-4.6851,6.3856,0;-2.1739,2.7613,0;

Duplicates CHEMBL5198558_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p0.sdf

Formula	C₂₈H₃₅N₉
MW	497.65
InChIKey	IMNJROKKFNYZBD-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.73978
PSA	87.45
MR	160.509
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.86945
PM7_Total_Energy_ev	-5584.34839
PM7_Electronic_Energy_ev	-52446.80401
PM7_Dipole_Debye	4.95152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	538.07
PM7_COSMO_Volue_cubic_ang	618.64
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	7.066
PM7_Global_Hardness_ev	3.533
PM7_Global_Softness_ev	0.2830455703368242
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-0.88325
PM7_Electrophilicity_ev	3.237629351825644
OPENEYE_Name	4-[3-[[4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-1-piperidyl]methyl]azetidin-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5cc(ncc5ncn4)N6CCN(CC6)C
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1cc(nc2)N1CCN(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)/f/h33H
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)
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.6734,10.1458,0;-9.6815,8.7276,0;-8.9497,10.3008,0;-8.77,8.3037,0;-8.0383,9.8768,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-9.7667,9.724,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-.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;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;3.4711,3.0117,0;-5.1548,6.2142,0;-11.5801,10.5675,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;.8646,1.5059,0;2.6052,2.5115,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-10.0912,8.441,0;-8.9945,10.7988,0;-8.7274,7.8055,0;-7.6299,10.1652,0;-.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;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-5.2852,8.0295,0;-4.2925,2.9161,0;3.221,3.4447,0;3.7212,2.5788,0;3.904,3.2619,0;-5.6245,6.0427,0;-4.6851,6.3856,0;-2.1739,2.7613,0;
Duplicates	CHEMBL5198558_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198558_p0.sdf