CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188417_p0 (2530394)

Formula C₂₇H₃₃N₉

MW 483.62

InChIKey FNLMOWYVYCOJCX-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.78848

PSA 96.24

MR 155.607

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.04984

PM7_Total_Energy_ev -5434.57492

PM7_Electronic_Energy_ev -50550.25165

PM7_Dipole_Debye 6.84084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 520.55

PM7_COSMO_Volue_cubic_ang 597.1

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 3.104795228559591

OPENEYE_Name 4-[3-[[4-[(6-piperazin-1-ylpyrido[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)N6CCNCC6)ncn4

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1nc(cc2)N1CCNCC1

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)/f/h32H

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)

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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.7433,-3.0134,0;2.6109,-1.5111,0;.873,-2.5107,0;1.7405,-1.0085,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;-5.155,-6.2077,0;-11.5817,-10.559,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;2.608,-2.5111,0;-7.038,-8.4474,0;.8673,-1.5058,0;-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;2.0654,-3.3959,0;1.4223,-3.3967,0;2.7824,-1.0414,0;3.1031,-1.5989,0;.7028,-2.9809,0;.3802,-2.4258,0;1.4207,-.6242,0;2.0627,-.6261,0;-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;-5.6246,-6.0361,0;-4.6854,-6.3793,0;3.041,-2.7612,0;-2.173,-2.7558,0;

Duplicates CHEMBL5188417_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p0.sdf

Formula	C₂₇H₃₃N₉
MW	483.62
InChIKey	FNLMOWYVYCOJCX-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.78848
PSA	96.24
MR	155.607
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.04984
PM7_Total_Energy_ev	-5434.57492
PM7_Electronic_Energy_ev	-50550.25165
PM7_Dipole_Debye	6.84084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	520.55
PM7_COSMO_Volue_cubic_ang	597.1
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	3.104795228559591
OPENEYE_Name	4-[3-[[4-[(6-piperazin-1-ylpyrido[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)N6CCNCC6)ncn4
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1nc(cc2)N1CCNCC1
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)/f/h32H
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)
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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.7433,-3.0134,0;2.6109,-1.5111,0;.873,-2.5107,0;1.7405,-1.0085,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;-5.155,-6.2077,0;-11.5817,-10.559,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;2.608,-2.5111,0;-7.038,-8.4474,0;.8673,-1.5058,0;-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;2.0654,-3.3959,0;1.4223,-3.3967,0;2.7824,-1.0414,0;3.1031,-1.5989,0;.7028,-2.9809,0;.3802,-2.4258,0;1.4207,-.6242,0;2.0627,-.6261,0;-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;-5.6246,-6.0361,0;-4.6854,-6.3793,0;3.041,-2.7612,0;-2.173,-2.7558,0;
Duplicates	CHEMBL5188417_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188417_p0.sdf