CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198291_p0 (2541203)

Formula C₂₇H₂₈N₆O₃

MW 484.56

InChIKey JOHODJPJVIVEGD-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 4.459

PSA 95.61

MR 145.747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.02702

PM7_Total_Energy_ev -5694.86081

PM7_Electronic_Energy_ev -55012.19106

PM7_Dipole_Debye 5.45697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.474

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 467.9

PM7_COSMO_Volue_cubic_ang 576.28

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 7.474

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -4

PM7_Electronigativity_ev 4

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 2.3028209556706964

OPENEYE_Name 7-[[2-[2-methoxy-4-(4-methylpiperazin-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(cc5OC)N6CCN(CC6)C)C(=O)CC2

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CCN(CC1)C

InChI 1/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-20(23(16-18)35-2)29-27-30-25-19(10-11-28-25)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)/f/h28-29H

InChI_3D 1S/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-20(23(16-18)35-2)29-27-30-25-19(10-11-28-25)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)

AuxInfo 1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,11,12,9,13,19,14,15,10,16,17,18,30,33,28,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s16d18;d17s18;s8s16;s12s22s23;s24s25s26;s13s18;d19;s14s17;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-4.4277,-4.3193,0;-4.429,-3.3193,0;-3.5567,1.1937,0;;-2.6925,-4.3219,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.5639,-4.8232,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-2.6851,-3.3168,0;-.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;-4.4357,-6.3182,0;-2.701,-6.3234,0;-4.4388,-7.3232,0;-2.704,-7.3284,0;-3.5759,-8.8333,0;-.953,-3.3195,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5669,-5.8232,0;-3.5729,-7.8333,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-1.8183,-2.8181,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-4.8611,-4.5686,0;-4.862,-3.0692,0;-3.5558,.6937,0;.1545,.4755,0;-2.2607,-4.5739,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-4.6045,-5.8475,0;-4.9285,-6.403,0;-2.2087,-6.4112,0;-2.5294,-5.8537,0;-4.9307,-7.234,0;-4.613,-7.7919,0;-2.5326,-7.7981,0;-2.2115,-7.2422,0;-4.0759,-8.8318,0;-3.0759,-8.8348,0;-3.5774,-9.3333,0;-1.2037,-3.7521,0;-.7023,-2.8869,0;-.5204,-3.5701,0;.1545,-2.1049,0;-3.9925,-1.5686,0;

Duplicates CHEMBL5198291_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p0.sdf

Formula	C₂₇H₂₈N₆O₃
MW	484.56
InChIKey	JOHODJPJVIVEGD-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	4.459
PSA	95.61
MR	145.747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.02702
PM7_Total_Energy_ev	-5694.86081
PM7_Electronic_Energy_ev	-55012.19106
PM7_Dipole_Debye	5.45697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.474
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	467.9
PM7_COSMO_Volue_cubic_ang	576.28
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	7.474
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-4
PM7_Electronigativity_ev	4
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	2.3028209556706964
OPENEYE_Name	7-[[2-[2-methoxy-4-(4-methylpiperazin-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(cc5OC)N6CCN(CC6)C)C(=O)CC2
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CCN(CC1)C
InChI	1/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-20(23(16-18)35-2)29-27-30-25-19(10-11-28-25)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)/f/h28-29H
InChI_3D	1S/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-20(23(16-18)35-2)29-27-30-25-19(10-11-28-25)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16H,6,9,12-15H2,1-2H3,(H2,28,29,30,31)
AuxInfo	1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,11,12,9,13,19,14,15,10,16,17,18,30,33,28,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s16d18;d17s18;s8s16;s12s22s23;s24s25s26;s13s18;d19;s14s17;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-4.4277,-4.3193,0;-4.429,-3.3193,0;-3.5567,1.1937,0;;-2.6925,-4.3219,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.5639,-4.8232,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-2.6851,-3.3168,0;-.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;-4.4357,-6.3182,0;-2.701,-6.3234,0;-4.4388,-7.3232,0;-2.704,-7.3284,0;-3.5759,-8.8333,0;-.953,-3.3195,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5669,-5.8232,0;-3.5729,-7.8333,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-1.8183,-2.8181,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-4.8611,-4.5686,0;-4.862,-3.0692,0;-3.5558,.6937,0;.1545,.4755,0;-2.2607,-4.5739,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-4.6045,-5.8475,0;-4.9285,-6.403,0;-2.2087,-6.4112,0;-2.5294,-5.8537,0;-4.9307,-7.234,0;-4.613,-7.7919,0;-2.5326,-7.7981,0;-2.2115,-7.2422,0;-4.0759,-8.8318,0;-3.0759,-8.8348,0;-3.5774,-9.3333,0;-1.2037,-3.7521,0;-.7023,-2.8869,0;-.5204,-3.5701,0;.1545,-2.1049,0;-3.9925,-1.5686,0;
Duplicates	CHEMBL5198291_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198291_p0.sdf