CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188877_p0 (2530888)

Formula C₂₆H₂₇N₇O₃

MW 485.54

InChIKey QVYHHOJUOOLZNI-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 1.81

logP 3.854

PSA 108.5

MR 143.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.35349

PM7_Total_Energy_ev -5744.79582

PM7_Electronic_Energy_ev -55067.79095

PM7_Dipole_Debye 4.32573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.672

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 466.2

PM7_COSMO_Volue_cubic_ang 568.28

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 7.672

PM7_Energy_Gap_ev 7.078

PM7_Global_Hardness_ev 3.539

PM7_Global_Softness_ev 0.2825656965244419

PM7_Chemical_Potential_ev -4.133

PM7_Electronigativity_ev 4.133

PM7_Back_Donation_Energy_ev -0.88475

PM7_Electrophilicity_ev 2.413349675049449

OPENEYE_Name 7-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(nc5OC)N6CCN(CC6)C)C(=O)CC2

Canonical_SMILES COc1nc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CCN(CC1)C

InChI 1/C26H27N7O3/c1-32-12-14-33(15-13-32)21-9-7-18(25(29-21)35-2)28-26-30-23-17(10-11-27-23)24(31-26)36-20-5-3-4-16-6-8-19(34)22(16)20/h3-5,7,9-11H,6,8,12-15H2,1-2H3,(H2,27,28,30,31)/f/h27-28H

InChI_3D 1S/C26H27N7O3/c1-32-12-14-33(15-13-32)21-9-7-18(25(29-21)35-2)28-26-30-23-17(10-11-27-23)24(31-26)36-20-5-3-4-16-6-8-19(34)22(16)20/h3-5,7,9-11H,6,8,12-15H2,1-2H3,(H2,27,28,30,31)

AuxInfo 1/1/N:25,26,1,2,4,19,3,20,5,6,7,23,24,21,22,10,8,11,18,12,14,9,13,15,16,17,30,33,28,27,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s6;;s2d9;s3;d4s9;d8;s5;s8;d11;;s9;s10;s18s19;;;s21;s22;;;s13d17;d14s16;d15s17;s7s13;s14s21s22;s23s24s25;s11s17;d18;s12s15;s16s26;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s30;s33;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-4.4223,-3.3205,0;-3.5567,1.1937,0;-4.4253,-4.3205,0;;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-3.5548,-4.8232,0;-1.8258,.1969,0;-2.6872,-3.3207,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-2.6919,-6.3234,0;-4.4267,-6.3182,0;-2.6949,-7.3285,0;-4.4297,-7.3233,0;-3.5668,-8.8333,0;-.9552,-3.3156,0;-1.8258,-1.8147,0;-2.6813,-4.3258,0;-2.6938,-.311,0;0,-1.6294,0;-3.5578,-5.8232,0;-3.5638,-7.8334,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-1.8226,-2.8181,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-4.8553,-3.0705,0;-3.5558,.6937,0;-4.8587,-4.5699,0;.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;-2.5203,-5.8537,0;-2.1997,-6.4112,0;-4.9194,-6.4031,0;-4.5954,-5.8475,0;-2.2024,-7.2422,0;-2.5235,-7.7982,0;-4.6039,-7.7919,0;-4.9217,-7.234,0;-3.0668,-8.8348,0;-4.0668,-8.8318,0;-3.5683,-9.3333,0;-1.2039,-3.7494,0;-.7064,-2.8819,0;-.5214,-3.5644,0;.1545,-2.1049,0;-3.9925,-1.5686,0;

Duplicates CHEMBL5188877_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p0.sdf

Formula	C₂₆H₂₇N₇O₃
MW	485.54
InChIKey	QVYHHOJUOOLZNI-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	1.81
logP	3.854
PSA	108.5
MR	143.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.35349
PM7_Total_Energy_ev	-5744.79582
PM7_Electronic_Energy_ev	-55067.79095
PM7_Dipole_Debye	4.32573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.672
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	466.2
PM7_COSMO_Volue_cubic_ang	568.28
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	7.672
PM7_Energy_Gap_ev	7.078
PM7_Global_Hardness_ev	3.539
PM7_Global_Softness_ev	0.2825656965244419
PM7_Chemical_Potential_ev	-4.133
PM7_Electronigativity_ev	4.133
PM7_Back_Donation_Energy_ev	-0.88475
PM7_Electrophilicity_ev	2.413349675049449
OPENEYE_Name	7-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(nc5OC)N6CCN(CC6)C)C(=O)CC2
Canonical_SMILES	COc1nc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CCN(CC1)C
InChI	1/C26H27N7O3/c1-32-12-14-33(15-13-32)21-9-7-18(25(29-21)35-2)28-26-30-23-17(10-11-27-23)24(31-26)36-20-5-3-4-16-6-8-19(34)22(16)20/h3-5,7,9-11H,6,8,12-15H2,1-2H3,(H2,27,28,30,31)/f/h27-28H
InChI_3D	1S/C26H27N7O3/c1-32-12-14-33(15-13-32)21-9-7-18(25(29-21)35-2)28-26-30-23-17(10-11-27-23)24(31-26)36-20-5-3-4-16-6-8-19(34)22(16)20/h3-5,7,9-11H,6,8,12-15H2,1-2H3,(H2,27,28,30,31)
AuxInfo	1/1/N:25,26,1,2,4,19,3,20,5,6,7,23,24,21,22,10,8,11,18,12,14,9,13,15,16,17,30,33,28,27,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s6;;s2d9;s3;d4s9;d8;s5;s8;d11;;s9;s10;s18s19;;;s21;s22;;;s13d17;d14s16;d15s17;s7s13;s14s21s22;s23s24s25;s11s17;d18;s12s15;s16s26;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s30;s33;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-4.4223,-3.3205,0;-3.5567,1.1937,0;-4.4253,-4.3205,0;;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-3.5548,-4.8232,0;-1.8258,.1969,0;-2.6872,-3.3207,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-2.6919,-6.3234,0;-4.4267,-6.3182,0;-2.6949,-7.3285,0;-4.4297,-7.3233,0;-3.5668,-8.8333,0;-.9552,-3.3156,0;-1.8258,-1.8147,0;-2.6813,-4.3258,0;-2.6938,-.311,0;0,-1.6294,0;-3.5578,-5.8232,0;-3.5638,-7.8334,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-1.8226,-2.8181,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-4.8553,-3.0705,0;-3.5558,.6937,0;-4.8587,-4.5699,0;.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;-2.5203,-5.8537,0;-2.1997,-6.4112,0;-4.9194,-6.4031,0;-4.5954,-5.8475,0;-2.2024,-7.2422,0;-2.5235,-7.7982,0;-4.6039,-7.7919,0;-4.9217,-7.234,0;-3.0668,-8.8348,0;-4.0668,-8.8318,0;-3.5683,-9.3333,0;-1.2039,-3.7494,0;-.7064,-2.8819,0;-.5214,-3.5644,0;.1545,-2.1049,0;-3.9925,-1.5686,0;
Duplicates	CHEMBL5188877_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188877_p0.sdf