CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189910_p0 (2532052)

Formula C₂₆H₃₂N₈

MW 456.59

InChIKey YPMLDLHIIBLGQJ-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.87838

PSA 93

MR 143.168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.88849

PM7_Total_Energy_ev -5112.82134

PM7_Electronic_Energy_ev -45708.10123

PM7_Dipole_Debye 5.55498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 504.92

PM7_COSMO_Volue_cubic_ang 574.2

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 7.136

PM7_Global_Hardness_ev 3.568

PM7_Global_Softness_ev 0.2802690582959641

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -0.892

PM7_Electrophilicity_ev 3.2949552970852016

OPENEYE_Name 4-[3-[[4-[[6-(isopropylamino)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)NC(C)C

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1cc(nc2)NC(C)C

InChI 1/C26H32N8/c1-18(2)31-25-11-23-24(13-28-25)29-17-30-26(23)32-21-7-9-33(10-8-21)14-20-15-34(16-20)22-5-3-19(12-27)4-6-22/h3-6,11,13,17-18,20-21H,7-10,14-16H2,1-2H3,(H,28,31)(H,29,30,32)/f/h31-32H

InChI_3D 1S/C26H32N8/c1-18(2)31-25-11-23-24(13-28-25)29-17-30-26(23)32-21-7-9-33(10-8-21)14-20-15-34(16-20)22-5-3-19(12-27)4-6-22/h3-6,11,13,17-18,20-21H,7-10,14-16H2,1-2H3,(H,28,31)(H,29,30,32)

AuxInfo 1/1/N:23,24,2,3,4,5,15,16,17,18,6,1,7,25,19,20,8,26,9,21,22,12,10,11,13,14,27,28,29,30,34,33,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s10;;;s15;s16;;;s19s20;s15s16;;;s21;s23s24;t1;s7d13;d8s11;s8d14;s12s19s20;s17s18s25;s14s22;s13s26;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s33;s34;/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;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;2.2305,1.8723,0;1.231,.14,0;-5.1548,6.2142,0;1.7308,1.0062,0;-11.5801,10.5675,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-4.8119,5.2748,0;-2.6069,2.5113,0;.8646,1.5059,0;-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;-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;2.6636,1.6224,0;2.4804,2.3054,0;1.7974,2.1222,0;.7979,.3899,0;1.6641,-.1099,0;.9811,-.2931,0;-5.6245,6.0427,0;-4.6851,6.3856,0;2.1638,.7563,0;-2.1739,2.7613,0;.8645,2.0059,0;

Duplicates CHEMBL5189910_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p0.sdf

Formula	C₂₆H₃₂N₈
MW	456.59
InChIKey	YPMLDLHIIBLGQJ-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.87838
PSA	93
MR	143.168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.88849
PM7_Total_Energy_ev	-5112.82134
PM7_Electronic_Energy_ev	-45708.10123
PM7_Dipole_Debye	5.55498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	504.92
PM7_COSMO_Volue_cubic_ang	574.2
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	7.136
PM7_Global_Hardness_ev	3.568
PM7_Global_Softness_ev	0.2802690582959641
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-0.892
PM7_Electrophilicity_ev	3.2949552970852016
OPENEYE_Name	4-[3-[[4-[[6-(isopropylamino)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)NC(C)C
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)CN1CCC(CC1)Nc1ncnc2c1cc(nc2)NC(C)C
InChI	1/C26H32N8/c1-18(2)31-25-11-23-24(13-28-25)29-17-30-26(23)32-21-7-9-33(10-8-21)14-20-15-34(16-20)22-5-3-19(12-27)4-6-22/h3-6,11,13,17-18,20-21H,7-10,14-16H2,1-2H3,(H,28,31)(H,29,30,32)/f/h31-32H
InChI_3D	1S/C26H32N8/c1-18(2)31-25-11-23-24(13-28-25)29-17-30-26(23)32-21-7-9-33(10-8-21)14-20-15-34(16-20)22-5-3-19(12-27)4-6-22/h3-6,11,13,17-18,20-21H,7-10,14-16H2,1-2H3,(H,28,31)(H,29,30,32)
AuxInfo	1/1/N:23,24,2,3,4,5,15,16,17,18,6,1,7,25,19,20,8,26,9,21,22,12,10,11,13,14,27,28,29,30,34,33,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;d6;d7s10;s4d5;s6;s10;;;s15;s16;;;s19s20;s15s16;;;s21;s23s24;t1;s7d13;d8s11;s8d14;s12s19s20;s17s18s25;s14s22;s13s26;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s33;s34;/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;-6.0978,8.7973,0;-6.6942,7.5151,0;-5.7549,7.858,0;-4.1224,3.3863,0;2.2305,1.8723,0;1.231,.14,0;-5.1548,6.2142,0;1.7308,1.0062,0;-11.5801,10.5675,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-4.8119,5.2748,0;-2.6069,2.5113,0;.8646,1.5059,0;-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;-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;2.6636,1.6224,0;2.4804,2.3054,0;1.7974,2.1222,0;.7979,.3899,0;1.6641,-.1099,0;.9811,-.2931,0;-5.6245,6.0427,0;-4.6851,6.3856,0;2.1638,.7563,0;-2.1739,2.7613,0;.8645,2.0059,0;
Duplicates	CHEMBL5189910_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189910_p0.sdf