CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187777 (2529712)

Formula C₂₂H₂₁F₂N₇O₄

MW 485.45

InChIKey MTGAALZDCDLBSU-FNUBFHOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.75

logP 3.0472

PSA 153.26

MR 121.301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.39069

PM7_Total_Energy_ev -6399.36967

PM7_Electronic_Energy_ev -56478.64189

PM7_Dipole_Debye 6.60641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 422.64

PM7_COSMO_Volue_cubic_ang 552.73

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 3.2789602202763715

OPENEYE_Name 4-[[5-amino-1-[2,6-difluoro-3-[2-(prop-2-enoylamino)ethoxy]benzoyl]-1,2,4-triazol-3-yl]amino]-~{N}-methyl-benzamide

SMILES c1cc(ccc1C(=O)NC)Nc2nc(n(n2)C(=O)c3c(ccc(c3F)OCCNC(=O)C=C)F)N

Canonical_SMILES C=CC(=O)NCCOc1ccc(c(c1F)C(=O)n1nc(nc1N)Nc1ccc(cc1)C(=O)NC)F

InChI 1/C22H21F2N7O4/c1-3-16(32)27-10-11-35-15-9-8-14(23)17(18(15)24)20(34)31-21(25)29-22(30-31)28-13-6-4-12(5-7-13)19(33)26-2/h3-9H,1,10-11H2,2H3,(H,26,33)(H,27,32)(H3,25,28,29,30)/f/h26-28H,25H2

InChI_3D 1S/C22H21F2N7O4/c1-3-16(32)27-10-11-35-15-9-8-14(23)17(18(15)24)20(34)31-21(25)29-22(30-31)28-13-6-4-12(5-7-13)19(33)26-2/h3-9H,1,10-11H2,2H3,(H,26,33)(H,27,32)(H3,25,28,29,30)

AuxInfo 1/1/N:15,20,16,1,2,3,4,6,5,21,22,7,9,11,10,19,8,12,18,17,14,13,34,35,26,28,29,27,23,24,25,32,31,30,33/E:(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s5;s6d8;s8d10;;;;d15;s8;s7;s16;;;s21;s13d14;d13;s14s17s24;s14;s9s13;s18s20;s19s21;d17;d18;d19;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s20;s20;s20;s21;s21;s22;s22;s26;s26;s27;s28;s29;/rC:-1.2301,-2.7503,0;.354,-3.4579,0;-.8202,-1.8325,0;.764,-2.5401,0;2.0935,4.0569,0;1.2238,4.5505,0;-.6409,-3.5584,0;.363,3.0439,0;.179,-1.7228,0;2.098,3.0517,0;.3585,4.0491,0;1.2328,2.5401,0;;-1.308,.9518,0;8.1563,3.5967,0;7.2866,4.0903,0;-.5022,2.5426,0;-1.0488,-4.4714,0;6.4243,3.5839,0;-2.4513,-5.4878,0;4.6923,3.571,0;3.83,3.0646,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-2.0434,-4.5748,0;5.5546,4.0774,0;-1.369,3.0413,0;-.462,-5.2812,0;6.4317,2.5839,0;2.9677,2.5581,0;-.509,4.5465,0;1.2373,1.5401,0;-1.7274,-2.8027,0;.6468,-3.8632,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;2.525,4.3094,0;1.2216,5.0505,0;8.5875,3.8499,0;8.16,3.0967,0;7.2829,4.5903,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;4.4391,4.0021,0;4.9455,3.1398,0;4.0832,2.6334,0;3.5768,3.4957,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-2.3368,-4.1699,0;5.5509,4.5774,0;

Duplicates CHEMBL5187777

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187777.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187777.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187777.sdf

Formula	C₂₂H₂₁F₂N₇O₄
MW	485.45
InChIKey	MTGAALZDCDLBSU-FNUBFHOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.75
logP	3.0472
PSA	153.26
MR	121.301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.39069
PM7_Total_Energy_ev	-6399.36967
PM7_Electronic_Energy_ev	-56478.64189
PM7_Dipole_Debye	6.60641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	422.64
PM7_COSMO_Volue_cubic_ang	552.73
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	3.2789602202763715
OPENEYE_Name	4-[[5-amino-1-[2,6-difluoro-3-[2-(prop-2-enoylamino)ethoxy]benzoyl]-1,2,4-triazol-3-yl]amino]-~{N}-methyl-benzamide
SMILES	c1cc(ccc1C(=O)NC)Nc2nc(n(n2)C(=O)c3c(ccc(c3F)OCCNC(=O)C=C)F)N
Canonical_SMILES	C=CC(=O)NCCOc1ccc(c(c1F)C(=O)n1nc(nc1N)Nc1ccc(cc1)C(=O)NC)F
InChI	1/C22H21F2N7O4/c1-3-16(32)27-10-11-35-15-9-8-14(23)17(18(15)24)20(34)31-21(25)29-22(30-31)28-13-6-4-12(5-7-13)19(33)26-2/h3-9H,1,10-11H2,2H3,(H,26,33)(H,27,32)(H3,25,28,29,30)/f/h26-28H,25H2
InChI_3D	1S/C22H21F2N7O4/c1-3-16(32)27-10-11-35-15-9-8-14(23)17(18(15)24)20(34)31-21(25)29-22(30-31)28-13-6-4-12(5-7-13)19(33)26-2/h3-9H,1,10-11H2,2H3,(H,26,33)(H,27,32)(H3,25,28,29,30)
AuxInfo	1/1/N:15,20,16,1,2,3,4,6,5,21,22,7,9,11,10,19,8,12,18,17,14,13,34,35,26,28,29,27,23,24,25,32,31,30,33/E:(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s3d4;s5;s6d8;s8d10;;;;d15;s8;s7;s16;;;s21;s13d14;d13;s14s17s24;s14;s9s13;s18s20;s19s21;d17;d18;d19;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s20;s20;s20;s21;s21;s22;s22;s26;s26;s27;s28;s29;/rC:-1.2301,-2.7503,0;.354,-3.4579,0;-.8202,-1.8325,0;.764,-2.5401,0;2.0935,4.0569,0;1.2238,4.5505,0;-.6409,-3.5584,0;.363,3.0439,0;.179,-1.7228,0;2.098,3.0517,0;.3585,4.0491,0;1.2328,2.5401,0;;-1.308,.9518,0;8.1563,3.5967,0;7.2866,4.0903,0;-.5022,2.5426,0;-1.0488,-4.4714,0;6.4243,3.5839,0;-2.4513,-5.4878,0;4.6923,3.571,0;3.83,3.0646,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-2.0434,-4.5748,0;5.5546,4.0774,0;-1.369,3.0413,0;-.462,-5.2812,0;6.4317,2.5839,0;2.9677,2.5581,0;-.509,4.5465,0;1.2373,1.5401,0;-1.7274,-2.8027,0;.6468,-3.8632,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;2.525,4.3094,0;1.2216,5.0505,0;8.5875,3.8499,0;8.16,3.0967,0;7.2829,4.5903,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;4.4391,4.0021,0;4.9455,3.1398,0;4.0832,2.6334,0;3.5768,3.4957,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-2.3368,-4.1699,0;5.5509,4.5774,0;
Duplicates	CHEMBL5187777
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187777.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187777.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187777.sdf