CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188174_p7 (2530128)

Formula C₂₆H₂₇N₆O₂

MW 455.54

InChIKey OGAUNMYAWNHHHI-UAIRNNHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 4.6646

PSA 87.58

MR 140.218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.9496

PM7_Total_Energy_ev -5257.12481

PM7_Electronic_Energy_ev -49238.4513

PM7_Dipole_Debye 32.02987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev -3.979

PM7_COSMO_Area_square_ang 449.05

PM7_COSMO_Volue_cubic_ang 553.11

PM7_Electron_Affinity_ev 3.979

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 5.917

PM7_Global_Hardness_ev 2.9585

PM7_Global_Softness_ev 0.33800912624640866

PM7_Chemical_Potential_ev -6.9375

PM7_Electronigativity_ev 6.9375

PM7_Back_Donation_Energy_ev -0.739625

PM7_Electrophilicity_ev 8.134004774378909

OPENEYE_Name 7-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(cc5)N6CC[NH+](CC6)C)C(=O)CC2

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2

InChI 1/C26H26N6O2/c1-31-13-15-32(16-14-31)19-8-6-18(7-9-19)28-26-29-24-20(11-12-27-24)25(30-26)34-22-4-2-3-17-5-10-21(33)23(17)22/h2-4,6-9,11-12H,5,10,13-16H2,1H3,(H2,27,28,29,30)/p+1/fC26H27N6O2/h27-28,31H/q+1

InChI_3D 1S/C26H26N6O2/c1-31-13-15-32(16-14-31)19-8-6-18(7-9-19)28-26-29-24-20(11-12-27-24)25(30-26)34-22-4-2-3-17-5-10-21(33)23(17)22/h2-4,6-9,11-12H,5,10,13-16H2,1H3,(H2,27,28,29,30)/p+1

AuxInfo 1/1/N:26,1,2,7,20,5,6,3,4,21,8,9,24,25,22,23,12,14,13,10,19,15,11,16,17,18,29,32,27,28,31,30,33,34/E:(6,7)(8,9)(13,14)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s8;;s2d11;s3d4;s5d6;d7s11;d10;s10;;s11;s12;s19s20;;;s22;s23;;s16d18;d17s18;s9s16;s13s22s23;s24s25s26;s14s18;d19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;s31;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-2.6881,-4.3297,0;-4.4231,-4.3321,0;-2.6895,-3.3245,0;-4.4245,-3.3269,0;-3.5567,1.1937,0;;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.5549,-4.8284,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-2.6854,-6.3248,0;-4.4202,-6.3272,0;-2.684,-7.3299,0;-4.4188,-7.3323,0;-2.4213,-9.1754,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5535,-5.8284,0;-3.5507,-7.8386,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-2.2551,-4.5797,0;-4.8554,-4.5834,0;-2.2561,-3.0752,0;-4.8586,-3.0788,0;-3.5558,.6937,0;.1545,.4755,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-2.5159,-5.8544,0;-2.1928,-6.4105,0;-4.9126,-6.4143,0;-4.591,-5.8573,0;-2.1919,-7.2414,0;-2.5105,-7.7988,0;-4.591,-7.8018,0;-4.9112,-7.2452,0;-2.0394,-8.8528,0;-2.8033,-9.4981,0;-2.0987,-9.5574,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-3.8723,-8.2215,0;

Duplicates CHEMBL5188174_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p7.sdf

Formula	C₂₆H₂₇N₆O₂
MW	455.54
InChIKey	OGAUNMYAWNHHHI-UAIRNNHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	4.6646
PSA	87.58
MR	140.218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.9496
PM7_Total_Energy_ev	-5257.12481
PM7_Electronic_Energy_ev	-49238.4513
PM7_Dipole_Debye	32.02987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	-3.979
PM7_COSMO_Area_square_ang	449.05
PM7_COSMO_Volue_cubic_ang	553.11
PM7_Electron_Affinity_ev	3.979
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	5.917
PM7_Global_Hardness_ev	2.9585
PM7_Global_Softness_ev	0.33800912624640866
PM7_Chemical_Potential_ev	-6.9375
PM7_Electronigativity_ev	6.9375
PM7_Back_Donation_Energy_ev	-0.739625
PM7_Electrophilicity_ev	8.134004774378909
OPENEYE_Name	7-[[2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(cc5)N6CC[NH+](CC6)C)C(=O)CC2
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2
InChI	1/C26H26N6O2/c1-31-13-15-32(16-14-31)19-8-6-18(7-9-19)28-26-29-24-20(11-12-27-24)25(30-26)34-22-4-2-3-17-5-10-21(33)23(17)22/h2-4,6-9,11-12H,5,10,13-16H2,1H3,(H2,27,28,29,30)/p+1/fC26H27N6O2/h27-28,31H/q+1
InChI_3D	1S/C26H26N6O2/c1-31-13-15-32(16-14-31)19-8-6-18(7-9-19)28-26-29-24-20(11-12-27-24)25(30-26)34-22-4-2-3-17-5-10-21(33)23(17)22/h2-4,6-9,11-12H,5,10,13-16H2,1H3,(H2,27,28,29,30)/p+1
AuxInfo	1/1/N:26,1,2,7,20,5,6,3,4,21,8,9,24,25,22,23,12,14,13,10,19,15,11,16,17,18,29,32,27,28,31,30,33,34/E:(6,7)(8,9)(13,14)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s8;;s2d11;s3d4;s5d6;d7s11;d10;s10;;s11;s12;s19s20;;;s22;s23;;s16d18;d17s18;s9s16;s13s22s23;s24s25s26;s14s18;d19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;s31;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-2.6881,-4.3297,0;-4.4231,-4.3321,0;-2.6895,-3.3245,0;-4.4245,-3.3269,0;-3.5567,1.1937,0;;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.5549,-4.8284,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-2.6854,-6.3248,0;-4.4202,-6.3272,0;-2.684,-7.3299,0;-4.4188,-7.3323,0;-2.4213,-9.1754,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5535,-5.8284,0;-3.5507,-7.8386,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-2.2551,-4.5797,0;-4.8554,-4.5834,0;-2.2561,-3.0752,0;-4.8586,-3.0788,0;-3.5558,.6937,0;.1545,.4755,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-2.5159,-5.8544,0;-2.1928,-6.4105,0;-4.9126,-6.4143,0;-4.591,-5.8573,0;-2.1919,-7.2414,0;-2.5105,-7.7988,0;-4.591,-7.8018,0;-4.9112,-7.2452,0;-2.0394,-8.8528,0;-2.8033,-9.4981,0;-2.0987,-9.5574,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-3.8723,-8.2215,0;
Duplicates	CHEMBL5188174_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188174_p7.sdf