CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195611_p0 (2538348)

Formula C₂₈H₃₅N₉

MW 497.65

InChIKey ZCUAKOZUNBGFHR-OKPOJWAQNA-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 2.32

logP 2.73978

PSA 87.45

MR 160.509

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.25222

PM7_Total_Energy_ev -5584.42916

PM7_Electronic_Energy_ev -52926.817

PM7_Dipole_Debye 6.85322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 539.22

PM7_COSMO_Volue_cubic_ang 621.65

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 7.239

PM7_Global_Hardness_ev 3.6195

PM7_Global_Softness_ev 0.2762812543168946

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -0.904875

PM7_Electrophilicity_ev 3.0638748791269514

OPENEYE_Name 4-[3-[[4-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-piperidyl]methyl]azetidin-1-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5c(ccc(n5)N6CCN(CC6)C)ncn4

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1nc(cc2)N1CCN(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)/f/h32H

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)

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.6749,-10.1376,0;-9.6825,-8.7197,0;-8.9513,-10.2931,0;-.8723,.5045,0;-8.7709,-8.2961,0;-8.0397,-9.8695,0;;-3.4735,-.0022,0;-9.768,-9.7161,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-7.9449,-8.8688,0;.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;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;3.474,-3.0112,0;-5.155,-6.2077,0;-11.5817,-10.559,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-7.038,-8.4474,0;.8673,-1.5058,0;2.608,-2.5111,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;-10.0921,-8.433,0;-8.9962,-10.7911,0;-.8736,1.0045,0;-8.7282,-7.7979,0;-7.6313,-10.158,0;.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;-5.6293,-8.9622,0;-6.2705,-9.2602,0;-7.1645,-7.3366,0;-6.5232,-7.0386,0;-5.286,-8.023,0;-4.2917,-2.91,0;3.2239,-3.4442,0;3.7241,-2.5782,0;3.907,-3.2613,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;-2.173,-2.7558,0;

Duplicates CHEMBL5195611_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p0.sdf

Formula	C₂₈H₃₅N₉
MW	497.65
InChIKey	ZCUAKOZUNBGFHR-OKPOJWAQNA-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	2.32
logP	2.73978
PSA	87.45
MR	160.509
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.25222
PM7_Total_Energy_ev	-5584.42916
PM7_Electronic_Energy_ev	-52926.817
PM7_Dipole_Debye	6.85322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	539.22
PM7_COSMO_Volue_cubic_ang	621.65
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	7.239
PM7_Global_Hardness_ev	3.6195
PM7_Global_Softness_ev	0.2762812543168946
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-0.904875
PM7_Electrophilicity_ev	3.0638748791269514
OPENEYE_Name	4-[3-[[4-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-piperidyl]methyl]azetidin-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC(C2)CN3CCC(CC3)Nc4c5c(ccc(n5)N6CCN(CC6)C)ncn4
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1nc(cc2)N1CCN(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)/f/h32H
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)
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-10.6749,-10.1376,0;-9.6825,-8.7197,0;-8.9513,-10.2931,0;-.8723,.5045,0;-8.7709,-8.2961,0;-8.0397,-9.8695,0;;-3.4735,-.0022,0;-9.768,-9.7161,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-7.9449,-8.8688,0;.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;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;3.474,-3.0112,0;-5.155,-6.2077,0;-11.5817,-10.559,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-7.038,-8.4474,0;.8673,-1.5058,0;2.608,-2.5111,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;-10.0921,-8.433,0;-8.9962,-10.7911,0;-.8736,1.0045,0;-8.7282,-7.7979,0;-7.6313,-10.158,0;.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;-5.6293,-8.9622,0;-6.2705,-9.2602,0;-7.1645,-7.3366,0;-6.5232,-7.0386,0;-5.286,-8.023,0;-4.2917,-2.91,0;3.2239,-3.4442,0;3.7241,-2.5782,0;3.907,-3.2613,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;-2.173,-2.7558,0;
Duplicates	CHEMBL5195611_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195611_p0.sdf