CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188212_p0 (2530170)

Formula C₃₀H₃₅N₉O

MW 537.67

InChIKey XETPQLUAHXKPDI-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.8

logP 4.5016

PSA 94.45

MR 170.004

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.73989

PM7_Total_Energy_ev -6125.52721

PM7_Electronic_Energy_ev -64012.76401

PM7_Dipole_Debye 6.16154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.499

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 519.68

PM7_COSMO_Volue_cubic_ang 657.61

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 7.499

PM7_Energy_Gap_ev 6.888

PM7_Global_Hardness_ev 3.444

PM7_Global_Softness_ev 0.29036004645760743

PM7_Chemical_Potential_ev -4.055

PM7_Electronigativity_ev 4.055

PM7_Back_Donation_Energy_ev -0.861

PM7_Electrophilicity_ev 2.3871987514518

OPENEYE_Name 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-1-piperidyl]prop-2-en-1-one

SMILES c1ccc(cc1)Nc2nc3cnc(nc3n2C4CCN(CC4)C(=O)C=C)Nc5ccc(cc5)N6CCN(CC6)C

Canonical_SMILES C=CC(=O)N1CCC(CC1)n1c(Nc2ccccc2)nc2c1nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C

InChI 1/C30H35N9O/c1-3-27(40)38-15-13-25(14-16-38)39-28-26(34-30(39)33-22-7-5-4-6-8-22)21-31-29(35-28)32-23-9-11-24(12-10-23)37-19-17-36(2)18-20-37/h3-12,21,25H,1,13-20H2,2H3,(H,33,34)(H,31,32,35)/f/h32-33H

InChI_3D 1S/C30H35N9O/c1-3-27(40)38-15-13-25(14-16-38)39-28-26(34-30(39)33-22-7-5-4-6-8-22)21-31-29(35-28)32-23-9-11-24(12-10-23)37-19-17-36(2)18-20-37/h3-12,21,25H,1,13-20H2,2H3,(H,33,34)(H,31,32,35)

AuxInfo 1/1/N:18,30,19,1,2,3,6,7,8,9,4,5,21,22,23,24,27,28,25,26,10,14,13,12,29,11,20,15,16,17,31,38,39,32,33,37,35,36,34,40/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s4d5;s8d9;d6s7;s11;;;;d18;s19;;;s21;s22;;;s25;s26;s21s22;;s10d16;s11d17;d15s16;s15s17s29;s12s25s26;s20s23s24;s27s28s30;s13s16;s14s17;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s38;s39;/rC:4.9228,1.5957,0;3.9228,1.5986,0;5.4254,.7312,0;-3.4786,-.0096,0;-4.344,-1.5134,0;3.4203,.728,0;4.9229,-.1394,0;-2.6074,-.511,0;-3.4728,-2.0148,0;;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;3.9177,-.1454,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;-.1225,-7.3505,0;.2512,-6.423,0;1.2413,-6.2829,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;-6.0732,-.5182,0;-5.2079,.9854,0;-6.9443,-.0169,0;-6.079,1.4867,0;2.3665,-3.4907,0;-7.8183,1.4869,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-5.2092,-.0146,0;1.6151,-5.3554,0;-6.9515,.9881,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.8577,-7.0704,0;5.1728,2.0288,0;3.6734,2.0319,0;5.9254,.7319,0;-3.48,.4904,0;-4.777,-1.7634,0;2.9203,.7295,0;5.1742,-.5717,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;0,.5,0;-.6176,-7.4206,0;.1856,-7.7442,0;-.057,-6.0293,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;-5.7505,-.9002,0;-6.3937,-.902,0;-5.0371,1.4553,0;-4.7155,.8984,0;-7.1138,-.4873,0;-7.4372,.0674,0;-6.3995,1.8705,0;-5.7574,1.8696,0;2.8075,-3.2551,0;-8.0676,1.0535,0;-7.5689,1.9202,0;-8.2516,1.7363,0;-1.7326,-2.5149,0;3.6678,-1.4444,0;

Duplicates CHEMBL5188212_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188212_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188212_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188212_p0.sdf

Formula	C₃₀H₃₅N₉O
MW	537.67
InChIKey	XETPQLUAHXKPDI-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.8
logP	4.5016
PSA	94.45
MR	170.004
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.73989
PM7_Total_Energy_ev	-6125.52721
PM7_Electronic_Energy_ev	-64012.76401
PM7_Dipole_Debye	6.16154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.499
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	519.68
PM7_COSMO_Volue_cubic_ang	657.61
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	7.499
PM7_Energy_Gap_ev	6.888
PM7_Global_Hardness_ev	3.444
PM7_Global_Softness_ev	0.29036004645760743
PM7_Chemical_Potential_ev	-4.055
PM7_Electronigativity_ev	4.055
PM7_Back_Donation_Energy_ev	-0.861
PM7_Electrophilicity_ev	2.3871987514518
OPENEYE_Name	1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-1-piperidyl]prop-2-en-1-one
SMILES	c1ccc(cc1)Nc2nc3cnc(nc3n2C4CCN(CC4)C(=O)C=C)Nc5ccc(cc5)N6CCN(CC6)C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)n1c(Nc2ccccc2)nc2c1nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C
InChI	1/C30H35N9O/c1-3-27(40)38-15-13-25(14-16-38)39-28-26(34-30(39)33-22-7-5-4-6-8-22)21-31-29(35-28)32-23-9-11-24(12-10-23)37-19-17-36(2)18-20-37/h3-12,21,25H,1,13-20H2,2H3,(H,33,34)(H,31,32,35)/f/h32-33H
InChI_3D	1S/C30H35N9O/c1-3-27(40)38-15-13-25(14-16-38)39-28-26(34-30(39)33-22-7-5-4-6-8-22)21-31-29(35-28)32-23-9-11-24(12-10-23)37-19-17-36(2)18-20-37/h3-12,21,25H,1,13-20H2,2H3,(H,33,34)(H,31,32,35)
AuxInfo	1/1/N:18,30,19,1,2,3,6,7,8,9,4,5,21,22,23,24,27,28,25,26,10,14,13,12,29,11,20,15,16,17,31,38,39,32,33,37,35,36,34,40/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s4d5;s8d9;d6s7;s11;;;;d18;s19;;;s21;s22;;;s25;s26;s21s22;;s10d16;s11d17;d15s16;s15s17s29;s12s25s26;s20s23s24;s27s28s30;s13s16;s14s17;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s38;s39;/rC:4.9228,1.5957,0;3.9228,1.5986,0;5.4254,.7312,0;-3.4786,-.0096,0;-4.344,-1.5134,0;3.4203,.728,0;4.9229,-.1394,0;-2.6074,-.511,0;-3.4728,-2.0148,0;;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;3.9177,-.1454,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;-.1225,-7.3505,0;.2512,-6.423,0;1.2413,-6.2829,0;2.9852,-4.2764,0;1.3759,-3.6279,0;2.6095,-5.2087,0;1.0002,-4.5602,0;-6.0732,-.5182,0;-5.2079,.9854,0;-6.9443,-.0169,0;-6.079,1.4867,0;2.3665,-3.4907,0;-7.8183,1.4869,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-5.2092,-.0146,0;1.6151,-5.3554,0;-6.9515,.9881,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;1.8577,-7.0704,0;5.1728,2.0288,0;3.6734,2.0319,0;5.9254,.7319,0;-3.48,.4904,0;-4.777,-1.7634,0;2.9203,.7295,0;5.1742,-.5717,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;0,.5,0;-.6176,-7.4206,0;.1856,-7.7442,0;-.057,-6.0293,0;3.3187,-3.9038,0;3.4097,-4.5405,0;.8869,-3.5239,0;1.3939,-3.1282,0;3.0989,-5.3112,0;2.5945,-5.7085,0;.6645,-4.9308,0;.5765,-4.2948,0;-5.7505,-.9002,0;-6.3937,-.902,0;-5.0371,1.4553,0;-4.7155,.8984,0;-7.1138,-.4873,0;-7.4372,.0674,0;-6.3995,1.8705,0;-5.7574,1.8696,0;2.8075,-3.2551,0;-8.0676,1.0535,0;-7.5689,1.9202,0;-8.2516,1.7363,0;-1.7326,-2.5149,0;3.6678,-1.4444,0;
Duplicates	CHEMBL5188212_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188212_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188212_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188212_p0.sdf