CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194729 (2537362)

Formula C₂₂H₂₁F₂N₇O₃

MW 469.45

InChIKey ZJHISUJEQWHKOI-FNUBFHOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.2109

PSA 144.03

MR 119.775

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.13066

PM7_Total_Energy_ev -6104.55172

PM7_Electronic_Energy_ev -53228.88541

PM7_Dipole_Debye 7.45557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 422.66

PM7_COSMO_Volue_cubic_ang 532.65

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 3.3754339025061966

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

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

Canonical_SMILES C=CC(=O)NCCc1ccc(c(c1F)C(=O)n1nc(nc1N)Nc1ccc(cc1)C(=O)NC)F

InChI 1/C22H21F2N7O3/c1-3-16(32)27-11-10-12-6-9-15(23)17(18(12)24)20(34)31-21(25)29-22(30-31)28-14-7-4-13(5-8-14)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/C22H21F2N7O3/c1-3-16(32)27-11-10-12-6-9-15(23)17(18(12)24)20(34)31-21(25)29-22(30-31)28-14-7-4-13(5-8-14)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:15,20,16,1,2,3,4,5,6,21,22,9,7,10,11,19,8,12,18,17,14,13,33,34,26,28,29,27,23,24,25,32,31,30/E:(4,5)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;;s3;s4d5;s6d8;s8d9;;;;d15;s8;s7;s16;;s9;s21;s13d14;d13;s14s17s24;s14;s10s13;s18s20;s19s22;d17;d18;d19;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;2.0935,4.0569,0;-.8202,-1.8325,0;.764,-2.5401,0;1.2238,4.5505,0;-.6409,-3.5584,0;.363,3.0439,0;2.098,3.0517,0;.179,-1.7228,0;.3585,4.0491,0;1.2328,2.5401,0;;-1.308,.9518,0;7.3015,2.0903,0;6.4392,1.5839,0;-.5022,2.5426,0;-1.0488,-4.4714,0;5.5695,2.0775,0;-2.4513,-5.4878,0;2.9677,2.5581,0;3.8374,2.0646,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-2.0434,-4.5748,0;4.7072,1.571,0;-1.369,3.0413,0;-.462,-5.2812,0;5.562,3.0774,0;-.509,4.5465,0;1.2373,1.5401,0;-1.7274,-2.8027,0;.6468,-3.8632,0;2.525,4.3094,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;1.2216,5.0505,0;7.7363,1.8436,0;7.2977,2.5903,0;6.4429,1.0839,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;2.721,2.1233,0;3.2145,2.993,0;3.5907,1.6297,0;4.0842,2.4994,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-2.3368,-4.1699,0;4.7109,1.0711,0;

Duplicates CHEMBL5194729

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194729.sdf

Formula	C₂₂H₂₁F₂N₇O₃
MW	469.45
InChIKey	ZJHISUJEQWHKOI-FNUBFHOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.2109
PSA	144.03
MR	119.775
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.13066
PM7_Total_Energy_ev	-6104.55172
PM7_Electronic_Energy_ev	-53228.88541
PM7_Dipole_Debye	7.45557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	422.66
PM7_COSMO_Volue_cubic_ang	532.65
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	3.3754339025061966
OPENEYE_Name	4-[[5-amino-1-[2,6-difluoro-3-[2-(prop-2-enoylamino)ethyl]benzoyl]-1,2,4-triazol-3-yl]amino]-~{N}-methyl-benzamide
SMILES	c1cc(ccc1C(=O)NC)Nc2nc(n(n2)C(=O)c3c(ccc(c3F)CCNC(=O)C=C)F)N
Canonical_SMILES	C=CC(=O)NCCc1ccc(c(c1F)C(=O)n1nc(nc1N)Nc1ccc(cc1)C(=O)NC)F
InChI	1/C22H21F2N7O3/c1-3-16(32)27-11-10-12-6-9-15(23)17(18(12)24)20(34)31-21(25)29-22(30-31)28-14-7-4-13(5-8-14)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/C22H21F2N7O3/c1-3-16(32)27-11-10-12-6-9-15(23)17(18(12)24)20(34)31-21(25)29-22(30-31)28-14-7-4-13(5-8-14)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:15,20,16,1,2,3,4,5,6,21,22,9,7,10,11,19,8,12,18,17,14,13,33,34,26,28,29,27,23,24,25,32,31,30/E:(4,5)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;;s3;s4d5;s6d8;s8d9;;;;d15;s8;s7;s16;;s9;s21;s13d14;d13;s14s17s24;s14;s10s13;s18s20;s19s22;d17;d18;d19;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;2.0935,4.0569,0;-.8202,-1.8325,0;.764,-2.5401,0;1.2238,4.5505,0;-.6409,-3.5584,0;.363,3.0439,0;2.098,3.0517,0;.179,-1.7228,0;.3585,4.0491,0;1.2328,2.5401,0;;-1.308,.9518,0;7.3015,2.0903,0;6.4392,1.5839,0;-.5022,2.5426,0;-1.0488,-4.4714,0;5.5695,2.0775,0;-2.4513,-5.4878,0;2.9677,2.5581,0;3.8374,2.0646,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-2.0434,-4.5748,0;4.7072,1.571,0;-1.369,3.0413,0;-.462,-5.2812,0;5.562,3.0774,0;-.509,4.5465,0;1.2373,1.5401,0;-1.7274,-2.8027,0;.6468,-3.8632,0;2.525,4.3094,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;1.2216,5.0505,0;7.7363,1.8436,0;7.2977,2.5903,0;6.4429,1.0839,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;2.721,2.1233,0;3.2145,2.993,0;3.5907,1.6297,0;4.0842,2.4994,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-2.3368,-4.1699,0;4.7109,1.0711,0;
Duplicates	CHEMBL5194729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194729.sdf