CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190854 (2533115)

Formula C₂₆H₂₀ClFN₆O₂

MW 502.94

InChIKey UMTXQJAKHVZJHI-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.9

logP 5.9733

PSA 93.96

MR 137.239

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.503

PM7_Total_Energy_ev -5901.71021

PM7_Electronic_Energy_ev -54284.35924

PM7_Dipole_Debye 3.06135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 445.64

PM7_COSMO_Volue_cubic_ang 570.3

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 3.1877822868110774

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

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)F)NC(=O)c5ccnc(c5)Cl

Canonical_SMILES COc1cc(F)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccnc(c1)Cl

InChI 1/C26H20ClFN6O2/c1-34-14-17(16-5-3-4-6-22(16)34)19-8-10-30-26(32-19)33-21-13-20(18(28)12-23(21)36-2)31-25(35)15-7-9-29-24(27)11-15/h3-14H,1-2H3,(H,31,35)(H,30,32,33)/f/h31,33H

InChI_3D 1S/C26H20ClFN6O2/c1-34-14-17(16-5-3-4-6-22(16)34)19-8-10-30-26(32-19)33-21-13-20(18(28)12-23(21)36-2)31-25(35)15-7-9-29-24(27)11-15/h3-14H,1-2H3,(H,31,35)(H,30,32,33)

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,10,11,7,9,8,12,15,13,14,20,21,18,17,16,19,22,24,23,36,35,27,28,32,29,31,30,33,34/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;d6;;d3;d12s13;s5d7;d4s13;d8;s8;d9s17;s9d18;s6s14;s7;;s15;;;s10d22;s11d23;d21s23;s12s16s25;s17s23;s18s24;d24;s19s26;s20;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s31;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;10.1613,-3.646,0;2.3316,-2.0048,0;9.8104,-5.3451,0;6.5618,-3.7824,0;5.2266,-5.2783,0;11.1457,-3.8493,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;9.4987,-4.3949,0;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;10.7949,-5.5484,0;4.292,-2.4247,0;8.5193,-4.1927,0;3.0028,2.268,0;3.2667,-4.8607,0;11.4675,-4.8015,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;7.8545,-4.9397,0;8.2048,-3.2435,0;3.9348,-4.1166,0;6.5209,-6.4405,0;11.1066,-6.4986,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;10.0034,-3.1716,0;1.8426,-1.9002,0;9.4775,-5.7182,0;6.8948,-3.4093,0;4.892,-5.6498,0;11.477,-3.4748,0;2.3064,-3.3313,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.6388,-5.1948,0;2.9327,-5.2327,0;2.8947,-4.5267,0;5.6043,-2.2574,0;8.0118,-5.4143,0;

Duplicates CHEMBL5190854

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190854.sdf

Formula	C₂₆H₂₀ClFN₆O₂
MW	502.94
InChIKey	UMTXQJAKHVZJHI-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.9
logP	5.9733
PSA	93.96
MR	137.239
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.503
PM7_Total_Energy_ev	-5901.71021
PM7_Electronic_Energy_ev	-54284.35924
PM7_Dipole_Debye	3.06135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	445.64
PM7_COSMO_Volue_cubic_ang	570.3
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	3.1877822868110774
OPENEYE_Name	2-chloro-~{N}-[2-fluoro-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-4-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)F)NC(=O)c5ccnc(c5)Cl
Canonical_SMILES	COc1cc(F)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccnc(c1)Cl
InChI	1/C26H20ClFN6O2/c1-34-14-17(16-5-3-4-6-22(16)34)19-8-10-30-26(32-19)33-21-13-20(18(28)12-23(21)36-2)31-25(35)15-7-9-29-24(27)11-15/h3-14H,1-2H3,(H,31,35)(H,30,32,33)/f/h31,33H
InChI_3D	1S/C26H20ClFN6O2/c1-34-14-17(16-5-3-4-6-22(16)34)19-8-10-30-26(32-19)33-21-13-20(18(28)12-23(21)36-2)31-25(35)15-7-9-29-24(27)11-15/h3-14H,1-2H3,(H,31,35)(H,30,32,33)
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,10,11,7,9,8,12,15,13,14,20,21,18,17,16,19,22,24,23,36,35,27,28,32,29,31,30,33,34/F:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d5;d6;;d3;d12s13;s5d7;d4s13;d8;s8;d9s17;s9d18;s6s14;s7;;s15;;;s10d22;s11d23;d21s23;s12s16s25;s17s23;s18s24;d24;s19s26;s20;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s26;s31;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;10.1613,-3.646,0;2.3316,-2.0048,0;9.8104,-5.3451,0;6.5618,-3.7824,0;5.2266,-5.2783,0;11.1457,-3.8493,0;2.6421,-2.9607,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;9.4987,-4.3949,0;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;10.7949,-5.5484,0;4.292,-2.4247,0;8.5193,-4.1927,0;3.0028,2.268,0;3.2667,-4.8607,0;11.4675,-4.8015,0;3.6239,-3.1754,0;3.9815,-1.4688,0;2.6938,1.3169,0;5.2708,-2.6299,0;7.8545,-4.9397,0;8.2048,-3.2435,0;3.9348,-4.1166,0;6.5209,-6.4405,0;11.1066,-6.4986,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;10.0034,-3.1716,0;1.8426,-1.9002,0;9.4775,-5.7182,0;6.8948,-3.4093,0;4.892,-5.6498,0;11.477,-3.4748,0;2.3064,-3.3313,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.6388,-5.1948,0;2.9327,-5.2327,0;2.8947,-4.5267,0;5.6043,-2.2574,0;8.0118,-5.4143,0;
Duplicates	CHEMBL5190854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190854.sdf