CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190123 (2532298)

Formula C₂₅H₂₀FN₇O₂

MW 469.48

InChIKey APGCTODDMILVKR-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 4.7149

PSA 106.85

MR 130.024

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.74793

PM7_Total_Energy_ev -5697.79228

PM7_Electronic_Energy_ev -51441.22985

PM7_Dipole_Debye 2.78333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 430.6

PM7_COSMO_Volue_cubic_ang 535.9

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 6.832

PM7_Global_Hardness_ev 3.416

PM7_Global_Softness_ev 0.2927400468384075

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -0.854

PM7_Electrophilicity_ev 3.2747218969555036

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

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)F)NC(=O)c5cnccn5

Canonical_SMILES COc1cc(F)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1cnccn1

InChI 1/C25H20FN7O2/c1-33-14-16(15-5-3-4-6-22(15)33)18-7-8-29-25(31-18)32-20-12-19(17(26)11-23(20)35-2)30-24(34)21-13-27-9-10-28-21/h3-14H,1-2H3,(H,30,34)(H,29,31,32)/f/h30,32H

InChI_3D 1S/C25H20FN7O2/c1-33-14-16(15-5-3-4-6-22(15)33)18-7-8-29-25(31-18)32-20-12-19(17(26)11-23(20)35-2)30-24(34)21-13-27-9-10-28-21/h3-14H,1-2H3,(H,30,34)(H,29,31,32)

AuxInfo 1/1/N:24,25,1,2,3,4,5,8,9,10,7,6,11,12,13,14,19,20,17,16,21,15,18,23,22,35,26,27,28,32,29,31,30,33,34/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;;d3;d12s13;d4s13;d6;s6;d7s16;s7d17;s5s14;s11;;s21;;;s9d11;s10d21;s8d22;d20s22;s12s15s24;s16s22;s17s23;d23;s18s25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;11.4639,-4.7918,0;10.7979,-5.5445,0;10.1647,-3.6422,0;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;9.4987,-4.3949,0;4.292,-2.4247,0;8.5193,-4.1927,0;3.0028,2.268,0;3.2667,-4.8607,0;11.144,-3.8443,0;9.812,-5.3498,0;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;-.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;11.954,-4.8908,0;10.9579,-6.0182,0;10.0067,-3.1678,0;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 CHEMBL5190123

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190123.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190123.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190123.sdf

Formula	C₂₅H₂₀FN₇O₂
MW	469.48
InChIKey	APGCTODDMILVKR-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	4.7149
PSA	106.85
MR	130.024
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.74793
PM7_Total_Energy_ev	-5697.79228
PM7_Electronic_Energy_ev	-51441.22985
PM7_Dipole_Debye	2.78333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	430.6
PM7_COSMO_Volue_cubic_ang	535.9
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	6.832
PM7_Global_Hardness_ev	3.416
PM7_Global_Softness_ev	0.2927400468384075
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-0.854
PM7_Electrophilicity_ev	3.2747218969555036
OPENEYE_Name	~{N}-[2-fluoro-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)F)NC(=O)c5cnccn5
Canonical_SMILES	COc1cc(F)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1cnccn1
InChI	1/C25H20FN7O2/c1-33-14-16(15-5-3-4-6-22(15)33)18-7-8-29-25(31-18)32-20-12-19(17(26)11-23(20)35-2)30-24(34)21-13-27-9-10-28-21/h3-14H,1-2H3,(H,30,34)(H,29,31,32)/f/h30,32H
InChI_3D	1S/C25H20FN7O2/c1-33-14-16(15-5-3-4-6-22(15)33)18-7-8-29-25(31-18)32-20-12-19(17(26)11-23(20)35-2)30-24(34)21-13-27-9-10-28-21/h3-14H,1-2H3,(H,30,34)(H,29,31,32)
AuxInfo	1/1/N:24,25,1,2,3,4,5,8,9,10,7,6,11,12,13,14,19,20,17,16,21,15,18,23,22,35,26,27,28,32,29,31,30,33,34/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;;d3;d12s13;d4s13;d6;s6;d7s16;s7d17;s5s14;s11;;s21;;;s9d11;s10d21;s8d22;d20s22;s12s15s24;s16s22;s17s23;d23;s18s25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;11.4639,-4.7918,0;10.7979,-5.5445,0;10.1647,-3.6422,0;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;9.4987,-4.3949,0;4.292,-2.4247,0;8.5193,-4.1927,0;3.0028,2.268,0;3.2667,-4.8607,0;11.144,-3.8443,0;9.812,-5.3498,0;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;-.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;11.954,-4.8908,0;10.9579,-6.0182,0;10.0067,-3.1678,0;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	CHEMBL5190123
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190123.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190123.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190123.sdf