CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189039 (2531069)

Formula C₂₅H₂₂FN₇O₂

MW 471.49

InChIKey VEIJDWAAFSFTRQ-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.6584

PSA 98.89

MR 131.481

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.45057

PM7_Total_Energy_ev -5725.0008

PM7_Electronic_Energy_ev -52649.23157

PM7_Dipole_Debye 6.30477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 434.06

PM7_COSMO_Volue_cubic_ang 546.16

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 2.432020190023753

OPENEYE_Name ~{N}-[2-fluoro-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-1-methyl-imidazole-2-carboxamide

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)F)NC(=O)c5nccn5C

Canonical_SMILES COc1cc(F)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C

InChI 1/C25H22FN7O2/c1-32-11-10-27-23(32)24(34)29-19-13-20(22(35-3)12-17(19)26)31-25-28-9-8-18(30-25)16-14-33(2)21-7-5-4-6-15(16)21/h4-14H,1-3H3,(H,29,34)(H,28,30,31)/f/h29,31H

InChI_3D 1S/C25H22FN7O2/c1-32-11-10-27-23(32)24(34)29-19-13-20(22(35-3)12-17(19)26)31-25-28-9-8-18(30-25)16-14-33(2)21-7-5-4-6-15(16)21/h4-14H,1-3H3,(H,29,34)(H,28,30,31)

AuxInfo 1/1/N:24,23,25,1,2,3,4,5,8,9,10,7,6,11,12,13,18,19,16,15,14,17,20,22,21,35,26,27,32,28,31,30,29,33,34/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;d3;d11s12;d4s12;d6;s6;d7s15;s7d16;s5s13;;;s20;;;;s9d20;s8d21;d19s21;s11s14s23;s10s20s24;s15s21;s16s22;d22;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;6.5618,-3.7824,0;5.2266,-5.2783,0;2.6421,-2.9607,0;10.7602,-5.9119,0;10.5567,-6.891,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.5825,-3.5801,0;6.8752,-4.7375,0;4.9133,-4.3232,0;6.2091,-5.4903,0;3.0028,-1.2636,0;9.1484,-6.0912,0;4.292,-2.4247,0;8.169,-5.889,0;3.0028,2.268,0;9.0706,-7.8764,0;3.2667,-4.8607,0;9.8895,-5.4174,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;9.5631,-7.006,0;5.2708,-2.6299,0;7.8545,-4.9397,0;7.5042,-6.636,0;3.9348,-4.1166,0;6.5209,-6.4405,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;6.8948,-3.4093,0;4.892,-5.6498,0;2.3064,-3.3313,0;11.2158,-5.7059,0;10.894,-7.26,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;9.5058,-8.1226,0;8.6354,-7.6301,0;8.8243,-8.3115,0;3.6388,-5.1948,0;2.9327,-5.2327,0;2.8947,-4.5267,0;5.6043,-2.2574,0;8.1869,-4.5662,0;

Duplicates CHEMBL5189039

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189039.sdf

Formula	C₂₅H₂₂FN₇O₂
MW	471.49
InChIKey	VEIJDWAAFSFTRQ-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.6584
PSA	98.89
MR	131.481
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.45057
PM7_Total_Energy_ev	-5725.0008
PM7_Electronic_Energy_ev	-52649.23157
PM7_Dipole_Debye	6.30477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	434.06
PM7_COSMO_Volue_cubic_ang	546.16
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	2.432020190023753
OPENEYE_Name	~{N}-[2-fluoro-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-1-methyl-imidazole-2-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)F)NC(=O)c5nccn5C
Canonical_SMILES	COc1cc(F)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C
InChI	1/C25H22FN7O2/c1-32-11-10-27-23(32)24(34)29-19-13-20(22(35-3)12-17(19)26)31-25-28-9-8-18(30-25)16-14-33(2)21-7-5-4-6-15(16)21/h4-14H,1-3H3,(H,29,34)(H,28,30,31)/f/h29,31H
InChI_3D	1S/C25H22FN7O2/c1-32-11-10-27-23(32)24(34)29-19-13-20(22(35-3)12-17(19)26)31-25-28-9-8-18(30-25)16-14-33(2)21-7-5-4-6-15(16)21/h4-14H,1-3H3,(H,29,34)(H,28,30,31)
AuxInfo	1/1/N:24,23,25,1,2,3,4,5,8,9,10,7,6,11,12,13,18,19,16,15,14,17,20,22,21,35,26,27,32,28,31,30,29,33,34/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;d3;d11s12;d4s12;d6;s6;d7s15;s7d16;s5s13;;;s20;;;;s9d20;s8d21;d19s21;s11s14s23;s10s20s24;s15s21;s16s22;d22;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.3316,-2.0048,0;6.5618,-3.7824,0;5.2266,-5.2783,0;2.6421,-2.9607,0;10.7602,-5.9119,0;10.5567,-6.891,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.5825,-3.5801,0;6.8752,-4.7375,0;4.9133,-4.3232,0;6.2091,-5.4903,0;3.0028,-1.2636,0;9.1484,-6.0912,0;4.292,-2.4247,0;8.169,-5.889,0;3.0028,2.268,0;9.0706,-7.8764,0;3.2667,-4.8607,0;9.8895,-5.4174,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;9.5631,-7.006,0;5.2708,-2.6299,0;7.8545,-4.9397,0;7.5042,-6.636,0;3.9348,-4.1166,0;6.5209,-6.4405,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8426,-1.9002,0;6.8948,-3.4093,0;4.892,-5.6498,0;2.3064,-3.3313,0;11.2158,-5.7059,0;10.894,-7.26,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;9.5058,-8.1226,0;8.6354,-7.6301,0;8.8243,-8.3115,0;3.6388,-5.1948,0;2.9327,-5.2327,0;2.8947,-4.5267,0;5.6043,-2.2574,0;8.1869,-4.5662,0;
Duplicates	CHEMBL5189039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189039.sdf