CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187553_p0 (2529474)

Formula C₃₀H₃₉N₉

MW 525.7

InChIKey FDLXLYIFHPVTGM-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 3.44

logP 3.58048

PSA 87.45

MR 166.208

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.81616

PM7_Total_Energy_ev -5884.25392

PM7_Electronic_Energy_ev -57815.17844

PM7_Dipole_Debye 4.75959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 572.01

PM7_COSMO_Volue_cubic_ang 664.03

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 3.0769111814927017

OPENEYE_Name 4-[3-[[4-[[6-[4-(dimethylamino)-1-piperidyl]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)N6CCC(CC6)N(C)C)ncn4

Canonical_SMILES CN(C1CCN(CC1)c1ccc2c(n1)c(NC1CCN(CC1)CC1CN(C1)c1ccc(cc1)C#N)ncn2)C

InChI 1/C30H39N9/c1-36(2)25-11-15-38(16-12-25)28-8-7-27-29(35-28)30(33-21-32-27)34-24-9-13-37(14-10-24)18-23-19-39(20-23)26-5-3-22(17-31)4-6-26/h3-8,21,23-25H,9-16,18-20H2,1-2H3,(H,32,33,34)/f/h34H

InChI_3D 1S/C30H39N9/c1-36(2)25-11-15-38(16-12-25)28-8-7-27-29(35-28)30(33-21-32-27)34-24-9-13-37(14-10-24)18-23-19-39(20-23)26-5-3-22(17-31)4-6-26/h3-8,21,23-25H,9-16,18-20H2,1-2H3,(H,32,33,34)

AuxInfo 1/1/N:28,29,2,3,5,6,4,7,17,18,15,16,21,22,19,20,1,30,23,24,8,9,25,26,27,12,10,13,11,14,31,32,33,38,34,39,37,36,35/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s7;s11;;;;;s15;s16;s17;s18;;;s23s24;s17s18;s15s16;;;s25;t1;d8s10;s8d14;s11d13;s12s23s24;s13s19s20;s21s22s30;s14s26;s27s28s29;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;s28;s28;s28;s29;s29;s29;s30;s30;s38;/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;2.6112,-1.5112,0;1.7435,-3.0136,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;1.7408,-1.0085,0;.8731,-2.5109,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;2.6082,-2.5112,0;3.936,-3.6234,0;2.3089,-4.2172,0;-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;-4.8118,-5.2685,0;-2.6059,-2.5057,0;2.951,-3.4506,0;-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;3.1035,-1.599,0;2.7827,-1.0415,0;1.4225,-3.3969,0;2.0656,-3.3961,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;2.0629,-.6261,0;1.4209,-.6242,0;.3803,-2.426,0;.7029,-2.9811,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-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;3.1007,-2.4249,0;3.8496,-4.1159,0;4.0224,-3.1309,0;4.4285,-3.7098,0;2.6922,-4.5383,0;1.9256,-3.8961,0;1.9878,-4.6005,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;-2.173,-2.7558,0;

Duplicates CHEMBL5187553_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p0.sdf

Formula	C₃₀H₃₉N₉
MW	525.7
InChIKey	FDLXLYIFHPVTGM-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	3.44
logP	3.58048
PSA	87.45
MR	166.208
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.81616
PM7_Total_Energy_ev	-5884.25392
PM7_Electronic_Energy_ev	-57815.17844
PM7_Dipole_Debye	4.75959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	572.01
PM7_COSMO_Volue_cubic_ang	664.03
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	3.0769111814927017
OPENEYE_Name	4-[3-[[4-[[6-[4-(dimethylamino)-1-piperidyl]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)N6CCC(CC6)N(C)C)ncn4
Canonical_SMILES	CN(C1CCN(CC1)c1ccc2c(n1)c(NC1CCN(CC1)CC1CN(C1)c1ccc(cc1)C#N)ncn2)C
InChI	1/C30H39N9/c1-36(2)25-11-15-38(16-12-25)28-8-7-27-29(35-28)30(33-21-32-27)34-24-9-13-37(14-10-24)18-23-19-39(20-23)26-5-3-22(17-31)4-6-26/h3-8,21,23-25H,9-16,18-20H2,1-2H3,(H,32,33,34)/f/h34H
InChI_3D	1S/C30H39N9/c1-36(2)25-11-15-38(16-12-25)28-8-7-27-29(35-28)30(33-21-32-27)34-24-9-13-37(14-10-24)18-23-19-39(20-23)26-5-3-22(17-31)4-6-26/h3-8,21,23-25H,9-16,18-20H2,1-2H3,(H,32,33,34)
AuxInfo	1/1/N:28,29,2,3,5,6,4,7,17,18,15,16,21,22,19,20,1,30,23,24,8,9,25,26,27,12,10,13,11,14,31,32,33,38,34,39,37,36,35/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s7;s11;;;;;s15;s16;s17;s18;;;s23s24;s17s18;s15s16;;;s25;t1;d8s10;s8d14;s11d13;s12s23s24;s13s19s20;s21s22s30;s14s26;s27s28s29;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;s28;s28;s28;s29;s29;s29;s30;s30;s38;/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;2.6112,-1.5112,0;1.7435,-3.0136,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;1.7408,-1.0085,0;.8731,-2.5109,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;2.6082,-2.5112,0;3.936,-3.6234,0;2.3089,-4.2172,0;-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;-4.8118,-5.2685,0;-2.6059,-2.5057,0;2.951,-3.4506,0;-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;3.1035,-1.599,0;2.7827,-1.0415,0;1.4225,-3.3969,0;2.0656,-3.3961,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;2.0629,-.6261,0;1.4209,-.6242,0;.3803,-2.426,0;.7029,-2.9811,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-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;3.1007,-2.4249,0;3.8496,-4.1159,0;4.0224,-3.1309,0;4.4285,-3.7098,0;2.6922,-4.5383,0;1.9256,-3.8961,0;1.9878,-4.6005,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;-2.173,-2.7558,0;
Duplicates	CHEMBL5187553_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187553_p0.sdf