CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186851_p0 (2528721)

Formula C₂₆H₂₅FN₆O₂

MW 472.52

InChIKey YBCRJGHZTCTCIO-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.5895

PSA 86.38

MR 139.213

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.78455

PM7_Total_Energy_ev -5702.08617

PM7_Electronic_Energy_ev -52964.10214

PM7_Dipole_Debye 2.68949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.681

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 442.14

PM7_COSMO_Volue_cubic_ang 549.98

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 7.681

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -4.1025

PM7_Electronigativity_ev 4.1025

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 2.3516146779376834

OPENEYE_Name 7-[[2-[3-fluoro-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(c(c5)F)N6CCN(CC6)C)C(=O)CC2

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1F)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2

InChI 1/C26H25FN6O2/c1-32-11-13-33(14-12-32)20-7-6-17(15-19(20)27)29-26-30-24-18(9-10-28-24)25(31-26)35-22-4-2-3-16-5-8-21(34)23(16)22/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,28,29,30,31)/f/h28-29H

InChI_3D 1S/C26H25FN6O2/c1-32-11-13-33(14-12-32)20-7-6-17(15-19(20)27)29-26-30-24-18(9-10-28-24)25(31-26)35-22-4-2-3-16-5-8-21(34)23(16)22/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,28,29,30,31)

AuxInfo 1/1/N:26,1,2,5,20,4,3,21,6,8,24,25,22,23,7,11,13,9,15,12,19,14,10,16,17,18,35,29,32,27,28,31,30,33,34/E:(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3;s4d7;d5s10;s7d12;d9;s9;;s10;s11;s19s20;;;s22;s23;;s16d18;d17s18;s8s16;s12s22s23;s24s25s26;s13s18;d19;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-4.4253,-4.3205,0;-4.4223,-3.3205,0;-3.5567,1.1937,0;;-2.6872,-3.3207,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.5548,-4.8232,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-2.6813,-4.3258,0;-.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;-4.4267,-6.3182,0;-2.6919,-6.3234,0;-4.4297,-7.3233,0;-2.6949,-7.3285,0;-3.5668,-8.8333,0;-1.8258,-1.8147,0;-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;-1.8153,-4.8258,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-4.8587,-4.5699,0;-4.8553,-3.0705,0;-3.5558,.6937,0;.1545,.4755,0;-2.2549,-3.0694,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-4.5954,-5.8475,0;-4.9194,-6.4031,0;-2.1997,-6.4112,0;-2.5203,-5.8537,0;-4.9217,-7.234,0;-4.6039,-7.7919,0;-2.5235,-7.7982,0;-2.2024,-7.2422,0;-4.0668,-8.8318,0;-3.0668,-8.8348,0;-3.5683,-9.3333,0;.1545,-2.1049,0;-3.9925,-1.5686,0;

Duplicates CHEMBL5186851_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p0.sdf

Formula	C₂₆H₂₅FN₆O₂
MW	472.52
InChIKey	YBCRJGHZTCTCIO-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.5895
PSA	86.38
MR	139.213
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.78455
PM7_Total_Energy_ev	-5702.08617
PM7_Electronic_Energy_ev	-52964.10214
PM7_Dipole_Debye	2.68949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.681
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	442.14
PM7_COSMO_Volue_cubic_ang	549.98
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	7.681
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-4.1025
PM7_Electronigativity_ev	4.1025
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	2.3516146779376834
OPENEYE_Name	7-[[2-[3-fluoro-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(c(c5)F)N6CCN(CC6)C)C(=O)CC2
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1F)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2
InChI	1/C26H25FN6O2/c1-32-11-13-33(14-12-32)20-7-6-17(15-19(20)27)29-26-30-24-18(9-10-28-24)25(31-26)35-22-4-2-3-16-5-8-21(34)23(16)22/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,28,29,30,31)/f/h28-29H
InChI_3D	1S/C26H25FN6O2/c1-32-11-13-33(14-12-32)20-7-6-17(15-19(20)27)29-26-30-24-18(9-10-28-24)25(31-26)35-22-4-2-3-16-5-8-21(34)23(16)22/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,28,29,30,31)
AuxInfo	1/1/N:26,1,2,5,20,4,3,21,6,8,24,25,22,23,7,11,13,9,15,12,19,14,10,16,17,18,35,29,32,27,28,31,30,33,34/E:(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3;s4d7;d5s10;s7d12;d9;s9;;s10;s11;s19s20;;;s22;s23;;s16d18;d17s18;s8s16;s12s22s23;s24s25s26;s13s18;d19;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-4.4253,-4.3205,0;-4.4223,-3.3205,0;-3.5567,1.1937,0;;-2.6872,-3.3207,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.5548,-4.8232,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-2.6813,-4.3258,0;-.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;-4.4267,-6.3182,0;-2.6919,-6.3234,0;-4.4297,-7.3233,0;-2.6949,-7.3285,0;-3.5668,-8.8333,0;-1.8258,-1.8147,0;-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;-1.8153,-4.8258,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-4.8587,-4.5699,0;-4.8553,-3.0705,0;-3.5558,.6937,0;.1545,.4755,0;-2.2549,-3.0694,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-4.5954,-5.8475,0;-4.9194,-6.4031,0;-2.1997,-6.4112,0;-2.5203,-5.8537,0;-4.9217,-7.234,0;-4.6039,-7.7919,0;-2.5235,-7.7982,0;-2.2024,-7.2422,0;-4.0668,-8.8318,0;-3.0668,-8.8348,0;-3.5683,-9.3333,0;.1545,-2.1049,0;-3.9925,-1.5686,0;
Duplicates	CHEMBL5186851_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p0.sdf