CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188948_p7 (2530962)

Formula C₂₉H₃₆N₇

MW 482.65

InChIKey AZUUDKHVTNEDSF-DBJSUIQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 6.017

PSA 62.45

MR 156.463

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.72366

PM7_Total_Energy_ev -5343.25215

PM7_Electronic_Energy_ev -51528.26792

PM7_Dipole_Debye 41.57032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -3.928

PM7_COSMO_Area_square_ang 517.51

PM7_COSMO_Volue_cubic_ang 604.68

PM7_Electron_Affinity_ev 3.928

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 5.379

PM7_Global_Hardness_ev 2.6895

PM7_Global_Softness_ev 0.3718163227365681

PM7_Chemical_Potential_ev -6.6175

PM7_Electronigativity_ev 6.6175

PM7_Back_Donation_Energy_ev -0.672375

PM7_Electrophilicity_ev 8.141161228852946

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

SMILES c1ccc(cc1)NCc2cc3cnc(nc3n2C4CCCC4)Nc5ccc(cc5)N6CC[NH+](CC6)C

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC29H36N7/h32,34H/q+1

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)/p+1

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-10.4997,.8754,0;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;-10.4113,.3832,0;-10.5882,1.3675,0;-10.9918,.7869,0;1.592,-.3145,0;1.592,-1.3145,0;-3.5584,-2.318,0;2.842,-.3815,0;-8.9481,1.6549,0;

Duplicates CHEMBL5188948_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p7.sdf

Formula	C₂₉H₃₆N₇
MW	482.65
InChIKey	AZUUDKHVTNEDSF-DBJSUIQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	6.017
PSA	62.45
MR	156.463
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.72366
PM7_Total_Energy_ev	-5343.25215
PM7_Electronic_Energy_ev	-51528.26792
PM7_Dipole_Debye	41.57032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-3.928
PM7_COSMO_Area_square_ang	517.51
PM7_COSMO_Volue_cubic_ang	604.68
PM7_Electron_Affinity_ev	3.928
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	5.379
PM7_Global_Hardness_ev	2.6895
PM7_Global_Softness_ev	0.3718163227365681
PM7_Chemical_Potential_ev	-6.6175
PM7_Electronigativity_ev	6.6175
PM7_Back_Donation_Energy_ev	-0.672375
PM7_Electrophilicity_ev	8.141161228852946
OPENEYE_Name	6-(anilinomethyl)-7-cyclopentyl-~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILES	c1ccc(cc1)NCc2cc3cnc(nc3n2C4CCCC4)Nc5ccc(cc5)N6CC[NH+](CC6)C
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC29H36N7/h32,34H/q+1
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)/p+1
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-10.4997,.8754,0;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;-10.4113,.3832,0;-10.5882,1.3675,0;-10.9918,.7869,0;1.592,-.3145,0;1.592,-1.3145,0;-3.5584,-2.318,0;2.842,-.3815,0;-8.9481,1.6549,0;
Duplicates	CHEMBL5188948_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188948_p7.sdf