CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185980_p7 (2527800)

Formula C₂₆H₂₇FN₇O

MW 472.55

InChIKey HXZIFANRLBZCMF-RVDQGSOZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.7762

PSA 99.66

MR 136.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.95776

PM7_Total_Energy_ev -5614.96008

PM7_Electronic_Energy_ev -53434.48749

PM7_Dipole_Debye 14.79669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.817

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 452.89

PM7_COSMO_Volue_cubic_ang 586.6

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 10.817

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -7.2625

PM7_Electronigativity_ev 7.2625

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 7.4193144253762835

OPENEYE_Name ~{N}-[3-[[2-[4-[(2-ethyl-4-methyl-imidazol-3-ium-1-yl)methyl]anilino]-5-fluoro-pyrimidin-4-yl]amino]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3)Cn4cc([nH+]c4CC)C)F

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1F)Nc1ccc(cc1)Cn1cc([nH]c1CC)C

InChI 1/C26H26FN7O/c1-4-23-29-17(3)15-34(23)16-18-9-11-19(12-10-18)32-26-28-14-22(27)25(33-26)31-21-8-6-7-20(13-21)30-24(35)5-2/h5-15H,2,4,16H2,1,3H3,(H,30,35)(H2,28,31,32,33)/p+1/fC26H27FN7O/h29-32H/q+1

InChI_3D 1S/C26H27FN7O/c1-4-23-29-17(3)15-34(23)16-18-9-11-19(12-10-18)32-26-28-14-22(27)25(33-26)31-21-8-6-7-20(13-21)30-24(35)5-2/h5-15,29H,2,4,16H2,1,3H3,(H,30,35)(H2,28,31,32,33)

AuxInfo 1/1/N:24,20,23,26,21,1,5,4,2,3,6,7,8,9,10,25,16,11,12,14,13,15,18,22,17,19,35,27,28,33,31,32,29,30,34/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;s6d7;s4d8;d5s8;d9;d10;s15;;;;d20;s21;s16;;s11;s18s24;s9d19;s16d18;d17s19;s10s18s25;s13s17;s12s19;s14s22;d22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;s33;s28;/rC:-1.5135,-3.8764,0;4.3389,-.5102,0;5.2108,.9899,0;-.6496,-3.3726,0;-2.3847,-3.3751,0;3.4699,-.005,0;4.3417,1.495,0;-1.5194,-1.8713,0;0,1.0051,0;7.8497,-.6094,0;5.205,-.0101,0;3.4668,1.0001,0;-.6481,-2.3726,0;-2.3921,-2.37,0;;8.5155,-1.3555,0;.8674,-.4976,0;7.0348,-2.0117,0;1.7348,1.0051,0;-4.1285,.6275,0;-4.1271,-.3725,0;-3.2603,-.8712,0;9.5102,-1.2524,0;5.5444,-3.3454,0;6.0696,-.5126,0;6.2896,-2.6785,0;.8674,1.5126,0;8.0169,-2.2226,0;1.7348,0,0;6.9341,-1.0151,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2589,-1.8712,0;-2.395,-.37,0;-.8653,-.5012,0;-1.512,-4.3764,0;4.3382,-1.0102,0;5.6449,1.238,0;-.2162,-3.622,0;-2.8166,-3.627,0;3.0369,-.2551,0;4.3446,1.995,0;-1.5187,-1.3713,0;-.4337,1.2538,0;7.9551,-.1207,0;-4.5619,.8769,0;-3.6959,.8782,0;-4.5597,-.6231,0;9.4586,-.755,0;9.5618,-1.7497,0;10.0075,-1.2008,0;5.8778,-3.718,0;5.211,-2.9728,0;5.1718,-3.6788,0;6.3208,-.0803,0;5.8183,-.9449,0;6.623,-3.0511,0;5.9562,-2.3059,0;1.3004,-1.7476,0;2.6037,2.0026,0;-3.6915,-2.1218,0;8.2201,-2.6794,0;

Duplicates CHEMBL5185980_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185980_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185980_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185980_p7.sdf

Formula	C₂₆H₂₇FN₇O
MW	472.55
InChIKey	HXZIFANRLBZCMF-RVDQGSOZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.7762
PSA	99.66
MR	136.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.95776
PM7_Total_Energy_ev	-5614.96008
PM7_Electronic_Energy_ev	-53434.48749
PM7_Dipole_Debye	14.79669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.817
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	452.89
PM7_COSMO_Volue_cubic_ang	586.6
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	10.817
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-7.2625
PM7_Electronigativity_ev	7.2625
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	7.4193144253762835
OPENEYE_Name	~{N}-[3-[[2-[4-[(2-ethyl-4-methyl-imidazol-3-ium-1-yl)methyl]anilino]-5-fluoro-pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3)Cn4cc([nH+]c4CC)C)F
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1F)Nc1ccc(cc1)Cn1cc([nH]c1CC)C
InChI	1/C26H26FN7O/c1-4-23-29-17(3)15-34(23)16-18-9-11-19(12-10-18)32-26-28-14-22(27)25(33-26)31-21-8-6-7-20(13-21)30-24(35)5-2/h5-15H,2,4,16H2,1,3H3,(H,30,35)(H2,28,31,32,33)/p+1/fC26H27FN7O/h29-32H/q+1
InChI_3D	1S/C26H27FN7O/c1-4-23-29-17(3)15-34(23)16-18-9-11-19(12-10-18)32-26-28-14-22(27)25(33-26)31-21-8-6-7-20(13-21)30-24(35)5-2/h5-15,29H,2,4,16H2,1,3H3,(H,30,35)(H2,28,31,32,33)
AuxInfo	1/1/N:24,20,23,26,21,1,5,4,2,3,6,7,8,9,10,25,16,11,12,14,13,15,18,22,17,19,35,27,28,33,31,32,29,30,34/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;s6d7;s4d8;d5s8;d9;d10;s15;;;;d20;s21;s16;;s11;s18s24;s9d19;s16d18;d17s19;s10s18s25;s13s17;s12s19;s14s22;d22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;s33;s28;/rC:-1.5135,-3.8764,0;4.3389,-.5102,0;5.2108,.9899,0;-.6496,-3.3726,0;-2.3847,-3.3751,0;3.4699,-.005,0;4.3417,1.495,0;-1.5194,-1.8713,0;0,1.0051,0;7.8497,-.6094,0;5.205,-.0101,0;3.4668,1.0001,0;-.6481,-2.3726,0;-2.3921,-2.37,0;;8.5155,-1.3555,0;.8674,-.4976,0;7.0348,-2.0117,0;1.7348,1.0051,0;-4.1285,.6275,0;-4.1271,-.3725,0;-3.2603,-.8712,0;9.5102,-1.2524,0;5.5444,-3.3454,0;6.0696,-.5126,0;6.2896,-2.6785,0;.8674,1.5126,0;8.0169,-2.2226,0;1.7348,0,0;6.9341,-1.0151,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2589,-1.8712,0;-2.395,-.37,0;-.8653,-.5012,0;-1.512,-4.3764,0;4.3382,-1.0102,0;5.6449,1.238,0;-.2162,-3.622,0;-2.8166,-3.627,0;3.0369,-.2551,0;4.3446,1.995,0;-1.5187,-1.3713,0;-.4337,1.2538,0;7.9551,-.1207,0;-4.5619,.8769,0;-3.6959,.8782,0;-4.5597,-.6231,0;9.4586,-.755,0;9.5618,-1.7497,0;10.0075,-1.2008,0;5.8778,-3.718,0;5.211,-2.9728,0;5.1718,-3.6788,0;6.3208,-.0803,0;5.8183,-.9449,0;6.623,-3.0511,0;5.9562,-2.3059,0;1.3004,-1.7476,0;2.6037,2.0026,0;-3.6915,-2.1218,0;8.2201,-2.6794,0;
Duplicates	CHEMBL5185980_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185980_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185980_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185980_p7.sdf