CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185518_p7 (2527304)

Formula C₂₂H₂₃FN₇O

MW 420.47

InChIKey RONAHISFEVHOEE-QQYAWBKBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 3.1266

PSA 99.65

MR 126.849

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.20681

PM7_Total_Energy_ev -5068.61439

PM7_Electronic_Energy_ev -41825.35754

PM7_Dipole_Debye 37.84384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.955

PM7_LUMO_Energy_ev -4.175

PM7_COSMO_Area_square_ang 426.17

PM7_COSMO_Volue_cubic_ang 488

PM7_Electron_Affinity_ev 4.175

PM7_Ionization_Energy_ev 10.955

PM7_Energy_Gap_ev 6.78

PM7_Global_Hardness_ev 3.39

PM7_Global_Softness_ev 0.2949852507374631

PM7_Chemical_Potential_ev -7.565

PM7_Electronigativity_ev 7.565

PM7_Back_Donation_Energy_ev -0.8475

PM7_Electrophilicity_ev 8.440888643067847

OPENEYE_Name 6-[5-fluoro-2-[(5-piperazin-4-ium-1-yl-2-pyridyl)amino]pyrimidin-4-yl]-3,4-dihydro-2~{H}-isoquinolin-1-one

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)N5CC[NH2+]CC5)F)CCNC2=O

Canonical_SMILES Fc1cnc(nc1c1ccc2c(c1)CCNC2=O)Nc1ccc(cn1)N1CC[NH2+]CC1

InChI 1/C22H22FN7O/c23-18-13-27-22(28-19-4-2-16(12-26-19)30-9-7-24-8-10-30)29-20(18)15-1-3-17-14(11-15)5-6-25-21(17)31/h1-4,11-13,24H,5-10H2,(H,25,31)(H,26,27,28,29)/p+1/fC22H23FN7O/h24-25,28H/q+1

InChI_3D 1S/C22H22FN7O/c23-18-13-27-22(28-19-4-2-16(12-26-19)30-9-7-24-8-10-30)29-20(18)15-1-3-17-14(11-15)5-6-25-21(17)31/h1-4,11-13,24H,5-10H2,(H,25,31)(H,26,27,28,29)/p+1

AuxInfo 1/1/N:1,3,2,4,17,18,19,20,21,22,5,6,7,10,8,11,9,12,14,13,16,15,31,27,26,23,24,29,25,28,30/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s2;s5d9;s3d6;d7;s8s12;s4;;s9;s10;s17;;;s19;s20;s6d14;s7d15;d13s15;s16s18;s19s20;s11s21s22;s14s15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s29;s27;/rC:0,1.0089,0;.8707,1.5185,0;-2.5901,2.4961,0;-2.5915,1.496,0;.8707,-.4993,0;-4.3252,2.5036,0;-1.7308,-2.0051,0;;1.7414,1.0089,0;1.7371,0,0;-3.4525,3.0024,0;-.8611,-1.5013,0;-.8653,-.5013,0;-3.4643,.9973,0;-2.6004,-.504,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3053,5.5101,0;-2.5705,5.5,0;-4.3111,4.505,0;-2.5763,4.4949,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;3.4848,1.0014,0;-3.4349,6.0125,0;-3.4466,4.0024,0;-3.4657,-.0027,0;2.6154,2.5125,0;.0064,-1.9988,0;-.4338,1.2576,0;.8707,2.0185,0;-2.156,2.7442,0;-2.1593,1.2448,0;.8712,-.9993,0;-4.7563,2.7568,0;-1.7286,-2.5051,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.798,5.4252,0;-4.4753,5.9803,0;-2.3949,5.9682,0;-2.0788,5.4093,0;-4.484,4.0358,0;-4.8031,4.5942,0;-2.0834,4.5784,0;-2.4089,4.0238,0;3.9191,1.2491,0;-3.7548,6.3968,0;-3.899,-.2521,0;-3.1106,6.393,0;

Duplicates CHEMBL5185518_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185518_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185518_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185518_p7.sdf

Formula	C₂₂H₂₃FN₇O
MW	420.47
InChIKey	RONAHISFEVHOEE-QQYAWBKBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	3.1266
PSA	99.65
MR	126.849
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.20681
PM7_Total_Energy_ev	-5068.61439
PM7_Electronic_Energy_ev	-41825.35754
PM7_Dipole_Debye	37.84384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.955
PM7_LUMO_Energy_ev	-4.175
PM7_COSMO_Area_square_ang	426.17
PM7_COSMO_Volue_cubic_ang	488
PM7_Electron_Affinity_ev	4.175
PM7_Ionization_Energy_ev	10.955
PM7_Energy_Gap_ev	6.78
PM7_Global_Hardness_ev	3.39
PM7_Global_Softness_ev	0.2949852507374631
PM7_Chemical_Potential_ev	-7.565
PM7_Electronigativity_ev	7.565
PM7_Back_Donation_Energy_ev	-0.8475
PM7_Electrophilicity_ev	8.440888643067847
OPENEYE_Name	6-[5-fluoro-2-[(5-piperazin-4-ium-1-yl-2-pyridyl)amino]pyrimidin-4-yl]-3,4-dihydro-2~{H}-isoquinolin-1-one
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)N5CC[NH2+]CC5)F)CCNC2=O
Canonical_SMILES	Fc1cnc(nc1c1ccc2c(c1)CCNC2=O)Nc1ccc(cn1)N1CC[NH2+]CC1
InChI	1/C22H22FN7O/c23-18-13-27-22(28-19-4-2-16(12-26-19)30-9-7-24-8-10-30)29-20(18)15-1-3-17-14(11-15)5-6-25-21(17)31/h1-4,11-13,24H,5-10H2,(H,25,31)(H,26,27,28,29)/p+1/fC22H23FN7O/h24-25,28H/q+1
InChI_3D	1S/C22H22FN7O/c23-18-13-27-22(28-19-4-2-16(12-26-19)30-9-7-24-8-10-30)29-20(18)15-1-3-17-14(11-15)5-6-25-21(17)31/h1-4,11-13,24H,5-10H2,(H,25,31)(H,26,27,28,29)/p+1
AuxInfo	1/1/N:1,3,2,4,17,18,19,20,21,22,5,6,7,10,8,11,9,12,14,13,16,15,31,27,26,23,24,29,25,28,30/E:(7,8)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1d5;s2;s5d9;s3d6;d7;s8s12;s4;;s9;s10;s17;;;s19;s20;s6d14;s7d15;d13s15;s16s18;s19s20;s11s21s22;s14s15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s29;s27;/rC:0,1.0089,0;.8707,1.5185,0;-2.5901,2.4961,0;-2.5915,1.496,0;.8707,-.4993,0;-4.3252,2.5036,0;-1.7308,-2.0051,0;;1.7414,1.0089,0;1.7371,0,0;-3.4525,3.0024,0;-.8611,-1.5013,0;-.8653,-.5013,0;-3.4643,.9973,0;-2.6004,-.504,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3053,5.5101,0;-2.5705,5.5,0;-4.3111,4.505,0;-2.5763,4.4949,0;-4.3355,1.4985,0;-2.6047,-1.5089,0;-1.7307,-.0001,0;3.4848,1.0014,0;-3.4349,6.0125,0;-3.4466,4.0024,0;-3.4657,-.0027,0;2.6154,2.5125,0;.0064,-1.9988,0;-.4338,1.2576,0;.8707,2.0185,0;-2.156,2.7442,0;-2.1593,1.2448,0;.8712,-.9993,0;-4.7563,2.7568,0;-1.7286,-2.5051,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.798,5.4252,0;-4.4753,5.9803,0;-2.3949,5.9682,0;-2.0788,5.4093,0;-4.484,4.0358,0;-4.8031,4.5942,0;-2.0834,4.5784,0;-2.4089,4.0238,0;3.9191,1.2491,0;-3.7548,6.3968,0;-3.899,-.2521,0;-3.1106,6.393,0;
Duplicates	CHEMBL5185518_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185518_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185518_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185518_p7.sdf