CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185542 (2527339)

Formula C₂₆H₂₅N₅O₄

MW 471.51

InChIKey QZKNFGBNZBZFQT-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

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 1.99

logP 4.6059

PSA 101.6

MR 135.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.08242

PM7_Total_Energy_ev -5640.61741

PM7_Electronic_Energy_ev -52745.79623

PM7_Dipole_Debye 3.61981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.548

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 446.68

PM7_COSMO_Volue_cubic_ang 554.6

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 7.548

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -4.0565

PM7_Electronigativity_ev 4.0565

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 2.3564645925819847

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

SMILES c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CCOCC6)C(=O)CC2

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CCOCC1

InChI 1/C26H25N5O4/c1-33-22-15-17(31-11-13-34-14-12-31)6-7-19(22)28-26-29-24-18(9-10-27-24)25(30-26)35-21-4-2-3-16-5-8-20(32)23(16)21/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,27,28,29,30)/f/h27-28H

InChI_3D 1S/C26H25N5O4/c1-33-22-15-17(31-11-13-34-14-12-31)6-7-19(22)28-26-29-24-18(9-10-27-24)25(30-26)35-21-4-2-3-16-5-8-20(32)23(16)21/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,27,28,29,30)

AuxInfo 1/1/N:26,1,2,5,20,3,4,21,6,8,22,23,24,25,7,11,12,9,13,19,14,15,10,16,17,18,29,31,27,28,30,32,35,33,34/E:(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;s16d18;d17s18;s8s16;s12s22s23;s13s18;d19;s24s25;s14s17;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s31;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.9411,.5589,0;-5.0743,.0601,0;-3.5567,1.1937,0;;-6.8109,-.9425,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-6.8093,.0627,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-5.9442,-1.4515,0;-.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;-8.54,.0654,0;-7.668,1.5654,0;-9.409,.5706,0;-8.537,2.0706,0;-6.8125,-2.9502,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6739,.5653,0;-3.5591,-1.818,0;-.9621,3.1638,0;-9.4119,1.5758,0;-1.8258,1.1969,0;-5.9457,-2.4515,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-5.9403,1.0589,0;-4.6413,.31,0;-3.5558,.6937,0;.1545,.4755,0;-7.245,-1.1905,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-8.219,-.318,0;-8.8621,-.317,0;-7.4951,2.0345,0;-7.176,1.4761,0;-9.5805,.1009,0;-9.9015,.657,0;-8.8557,2.4558,0;-8.2137,2.452,0;-7.0619,-2.5168,0;-6.5632,-3.3836,0;-7.2459,-3.1995,0;.1545,-2.1049,0;-3.5584,-2.318,0;

Duplicates CHEMBL5185542

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185542.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185542.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185542.sdf

Formula	C₂₆H₂₅N₅O₄
MW	471.51
InChIKey	QZKNFGBNZBZFQT-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
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	1.99
logP	4.6059
PSA	101.6
MR	135.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.08242
PM7_Total_Energy_ev	-5640.61741
PM7_Electronic_Energy_ev	-52745.79623
PM7_Dipole_Debye	3.61981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.548
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	446.68
PM7_COSMO_Volue_cubic_ang	554.6
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	7.548
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-4.0565
PM7_Electronigativity_ev	4.0565
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	2.3564645925819847
OPENEYE_Name	7-[[2-(2-methoxy-4-morpholino-anilino)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CCOCC6)C(=O)CC2
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2)N1CCOCC1
InChI	1/C26H25N5O4/c1-33-22-15-17(31-11-13-34-14-12-31)6-7-19(22)28-26-29-24-18(9-10-27-24)25(30-26)35-21-4-2-3-16-5-8-20(32)23(16)21/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,27,28,29,30)/f/h27-28H
InChI_3D	1S/C26H25N5O4/c1-33-22-15-17(31-11-13-34-14-12-31)6-7-19(22)28-26-29-24-18(9-10-27-24)25(30-26)35-21-4-2-3-16-5-8-20(32)23(16)21/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,27,28,29,30)
AuxInfo	1/1/N:26,1,2,5,20,3,4,21,6,8,22,23,24,25,7,11,12,9,13,19,14,15,10,16,17,18,29,31,27,28,30,32,35,33,34/E:(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3d7;s4;d5s10;s7d13;d9;s9;;s10;s11;s19s20;;;s22;s23;;s16d18;d17s18;s8s16;s12s22s23;s13s18;d19;s24s25;s14s17;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s31;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-5.9411,.5589,0;-5.0743,.0601,0;-3.5567,1.1937,0;;-6.8109,-.9425,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-6.8093,.0627,0;-5.0759,-.9451,0;-2.6918,1.6969,0;-5.9442,-1.4515,0;-.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;-8.54,.0654,0;-7.668,1.5654,0;-9.409,.5706,0;-8.537,2.0706,0;-6.8125,-2.9502,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.6739,.5653,0;-3.5591,-1.818,0;-.9621,3.1638,0;-9.4119,1.5758,0;-1.8258,1.1969,0;-5.9457,-2.4515,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-5.9403,1.0589,0;-4.6413,.31,0;-3.5558,.6937,0;.1545,.4755,0;-7.245,-1.1905,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-8.219,-.318,0;-8.8621,-.317,0;-7.4951,2.0345,0;-7.176,1.4761,0;-9.5805,.1009,0;-9.9015,.657,0;-8.8557,2.4558,0;-8.2137,2.452,0;-7.0619,-2.5168,0;-6.5632,-3.3836,0;-7.2459,-3.1995,0;.1545,-2.1049,0;-3.5584,-2.318,0;
Duplicates	CHEMBL5185542
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185542.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185542.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185542.sdf