CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188948_p0 (2530961)

Formula C₂₉H₃₅N₇

MW 481.64

InChIKey AZUUDKHVTNEDSF-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 5.8028

PSA 61.25

MR 155.5

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.53935

PM7_Total_Energy_ev -5336.09695

PM7_Electronic_Energy_ev -51085.23436

PM7_Dipole_Debye 1.94618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.533

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 515.31

PM7_COSMO_Volue_cubic_ang 599.59

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 7.533

PM7_Energy_Gap_ev 6.947

PM7_Global_Hardness_ev 3.4735

PM7_Global_Softness_ev 0.2878940549877645

PM7_Chemical_Potential_ev -4.0595

PM7_Electronigativity_ev 4.0595

PM7_Back_Donation_Energy_ev -0.868375

PM7_Electrophilicity_ev 2.3721808334532892

OPENEYE_Name 6-(anilinomethyl)-7-cyclopentyl-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

SMILES c1ccc(cc1)NCc2cc3cnc(nc3n2C4CCCC4)Nc5ccc(cc5)N6CCN(CC6)C

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)n(C1CCCC1)c(c2)CNc1ccccc1

InChI 1/C29H35N7/c1-34-15-17-35(18-16-34)25-13-11-24(12-14-25)32-29-31-20-22-19-27(21-30-23-7-3-2-4-8-23)36(28(22)33-29)26-9-5-6-10-26/h2-4,7-8,11-14,19-20,26,30H,5-6,9-10,15-18,21H2,1H3,(H,31,32,33)/f/h32H

InChI_3D 1S/C29H35N7/c1-34-15-17-35(18-16-34)25-13-11-24(12-14-25)32-29-31-20-22-19-27(21-30-23-7-3-2-4-8-23)36(28(22)33-29)26-9-5-6-10-26/h2-4,7-8,11-14,19-20,26,30H,5-6,9-10,15-18,21H2,1H3,(H,31,32,33)

AuxInfo 1/1/N:28,1,2,3,19,20,6,7,21,22,8,9,4,5,25,26,23,24,10,11,29,12,15,14,13,27,16,17,18,36,30,35,31,34,33,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10d11;s4d5;s8d9;d6s7;d10;s12;;;s19;s19;s20;;;s23;s24;s21s22;;s16;s11d18;d17s18;s16s17s27;s13s23s24;s25s26s28;s14s18;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s35;s36;/rC:4.0974,-3.4215,0;3.0973,-3.4244,0;4.5998,-2.5569,0;-5.3044,.1873,0;-6.1698,-1.3165,0;2.5947,-2.5539,0;4.0972,-1.6864,0;-4.4332,-.3141,0;-5.2986,-1.8179,0;;-1.8258,.1969,0;-.9578,-.311,0;-6.1683,-.3165,0;-4.4258,-1.3192,0;3.0921,-1.6805,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-7.899,-.3213,0;-7.0337,1.1823,0;-8.7701,.18,0;-7.9048,1.6836,0;.5407,-3.2938,0;-9.6441,1.6838,0;1.592,-.8145,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.035,.1823,0;-8.7773,1.185,0;-3.5591,-1.818,0;2.592,-.8145,0;4.3474,-3.8545,0;2.848,-3.8578,0;5.0998,-2.5575,0;-5.3058,.6873,0;-6.6028,-1.5665,0;2.0947,-2.5554,0;4.3484,-1.2541,0;-4.0013,-.0622,0;-5.2994,-2.3179,0;.1545,.4755,0;-1.8258,.6969,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-7.5763,-.7033,0;-8.2195,-.7051,0;-6.8629,1.6522,0;-6.5413,1.0953,0;-8.9396,-.2904,0;-9.263,.2643,0;-8.2253,2.0674,0;-7.5832,2.0665,0;.9971,-3.0895,0;-9.8934,1.2504,0;-9.3947,2.1171,0;-10.0774,1.9332,0;1.592,-.3145,0;1.592,-1.3145,0;-3.5584,-2.318,0;2.842,-.3815,0;

Duplicates CHEMBL5188948_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p0.sdf

Formula	C₂₉H₃₅N₇
MW	481.64
InChIKey	AZUUDKHVTNEDSF-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	5.8028
PSA	61.25
MR	155.5
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.53935
PM7_Total_Energy_ev	-5336.09695
PM7_Electronic_Energy_ev	-51085.23436
PM7_Dipole_Debye	1.94618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.533
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	515.31
PM7_COSMO_Volue_cubic_ang	599.59
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	7.533
PM7_Energy_Gap_ev	6.947
PM7_Global_Hardness_ev	3.4735
PM7_Global_Softness_ev	0.2878940549877645
PM7_Chemical_Potential_ev	-4.0595
PM7_Electronigativity_ev	4.0595
PM7_Back_Donation_Energy_ev	-0.868375
PM7_Electrophilicity_ev	2.3721808334532892
OPENEYE_Name	6-(anilinomethyl)-7-cyclopentyl-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILES	c1ccc(cc1)NCc2cc3cnc(nc3n2C4CCCC4)Nc5ccc(cc5)N6CCN(CC6)C
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)n(C1CCCC1)c(c2)CNc1ccccc1
InChI	1/C29H35N7/c1-34-15-17-35(18-16-34)25-13-11-24(12-14-25)32-29-31-20-22-19-27(21-30-23-7-3-2-4-8-23)36(28(22)33-29)26-9-5-6-10-26/h2-4,7-8,11-14,19-20,26,30H,5-6,9-10,15-18,21H2,1H3,(H,31,32,33)/f/h32H
InChI_3D	1S/C29H35N7/c1-34-15-17-35(18-16-34)25-13-11-24(12-14-25)32-29-31-20-22-19-27(21-30-23-7-3-2-4-8-23)36(28(22)33-29)26-9-5-6-10-26/h2-4,7-8,11-14,19-20,26,30H,5-6,9-10,15-18,21H2,1H3,(H,31,32,33)
AuxInfo	1/1/N:28,1,2,3,19,20,6,7,21,22,8,9,4,5,25,26,23,24,10,11,29,12,15,14,13,27,16,17,18,36,30,35,31,34,33,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10d11;s4d5;s8d9;d6s7;d10;s12;;;s19;s19;s20;;;s23;s24;s21s22;;s16;s11d18;d17s18;s16s17s27;s13s23s24;s25s26s28;s14s18;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s35;s36;/rC:4.0974,-3.4215,0;3.0973,-3.4244,0;4.5998,-2.5569,0;-5.3044,.1873,0;-6.1698,-1.3165,0;2.5947,-2.5539,0;4.0972,-1.6864,0;-4.4332,-.3141,0;-5.2986,-1.8179,0;;-1.8258,.1969,0;-.9578,-.311,0;-6.1683,-.3165,0;-4.4258,-1.3192,0;3.0921,-1.6805,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;-7.899,-.3213,0;-7.0337,1.1823,0;-8.7701,.18,0;-7.9048,1.6836,0;.5407,-3.2938,0;-9.6441,1.6838,0;1.592,-.8145,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.035,.1823,0;-8.7773,1.185,0;-3.5591,-1.818,0;2.592,-.8145,0;4.3474,-3.8545,0;2.848,-3.8578,0;5.0998,-2.5575,0;-5.3058,.6873,0;-6.6028,-1.5665,0;2.0947,-2.5554,0;4.3484,-1.2541,0;-4.0013,-.0622,0;-5.2994,-2.3179,0;.1545,.4755,0;-1.8258,.6969,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;-7.5763,-.7033,0;-8.2195,-.7051,0;-6.8629,1.6522,0;-6.5413,1.0953,0;-8.9396,-.2904,0;-9.263,.2643,0;-8.2253,2.0674,0;-7.5832,2.0665,0;.9971,-3.0895,0;-9.8934,1.2504,0;-9.3947,2.1171,0;-10.0774,1.9332,0;1.592,-.3145,0;1.592,-1.3145,0;-3.5584,-2.318,0;2.842,-.3815,0;
Duplicates	CHEMBL5188948_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p0.sdf