CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195011 (2537677)

Formula C₂₁H₁₉F₂N₇O₃

MW 455.43

InChIKey AYQKSXNHEVANMM-VHQWDMRRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

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 2.4

logP 3.1684

PSA 144.03

MR 114.968

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.34423

PM7_Total_Energy_ev -5954.40639

PM7_Electronic_Energy_ev -50563.35799

PM7_Dipole_Debye 6.91128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 405.24

PM7_COSMO_Volue_cubic_ang 509.36

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.18

PM7_Global_Hardness_ev 3.59

PM7_Global_Softness_ev 0.2785515320334262

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.8975

PM7_Electrophilicity_ev 3.497231337047354

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

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

Canonical_SMILES C=CC(=O)NCc1ccc(c(c1F)C(=O)n1nc(nc1N)Nc1ccc(cc1)C(=O)NC)F

InChI 1/C21H19F2N7O3/c1-3-15(31)26-10-12-6-9-14(22)16(17(12)23)19(33)30-20(24)28-21(29-30)27-13-7-4-11(5-8-13)18(32)25-2/h3-9H,1,10H2,2H3,(H,25,32)(H,26,31)(H3,24,27,28,29)/f/h25-27H,24H2

InChI_3D 1S/C21H19F2N7O3/c1-3-15(31)26-10-12-6-9-14(22)16(17(12)23)19(33)30-20(24)28-21(29-30)27-13-7-4-11(5-8-13)18(32)25-2/h3-9H,1,10H2,2H3,(H,25,32)(H,26,31)(H3,24,27,28,29)

AuxInfo 1/1/N:15,20,16,1,2,3,4,5,6,21,7,9,10,11,19,8,12,18,17,14,13,32,33,25,27,28,26,22,23,24,31,30,29/E:(4,5)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;;s3;s4d5;s6d8;s8d9;;;;d15;s8;s7;s16;;s9;s13d14;d13;s14s17s23;s14;s10s13;s18s20;s19s21;d17;d18;d19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s20;s20;s20;s21;s21;s25;s25;s26;s27;s28;/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;4.722,-.4289,0;4.7146,.5711,0;-.5022,2.5426,0;-1.0488,-4.4714,0;3.8449,1.0646,0;-2.4513,-5.4878,0;2.9677,2.5581,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-2.0434,-4.5748,0;3.8374,2.0646,0;-1.369,3.0413,0;-.462,-5.2812,0;2.9826,.5582,0;-.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;5.1569,-.6757,0;4.2909,-.6821,0;5.1457,.8243,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;3.2145,2.993,0;2.721,2.1233,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-2.3368,-4.1699,0;4.2686,2.3178,0;

Duplicates CHEMBL5195011

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195011.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195011.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195011.sdf

Formula	C₂₁H₁₉F₂N₇O₃
MW	455.43
InChIKey	AYQKSXNHEVANMM-VHQWDMRRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
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	2.4
logP	3.1684
PSA	144.03
MR	114.968
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.34423
PM7_Total_Energy_ev	-5954.40639
PM7_Electronic_Energy_ev	-50563.35799
PM7_Dipole_Debye	6.91128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	405.24
PM7_COSMO_Volue_cubic_ang	509.36
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.18
PM7_Global_Hardness_ev	3.59
PM7_Global_Softness_ev	0.2785515320334262
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.8975
PM7_Electrophilicity_ev	3.497231337047354
OPENEYE_Name	4-[[5-amino-1-[2,6-difluoro-3-[(prop-2-enoylamino)methyl]benzoyl]-1,2,4-triazol-3-yl]amino]-~{N}-methyl-benzamide
SMILES	c1cc(ccc1C(=O)NC)Nc2nc(n(n2)C(=O)c3c(ccc(c3F)CNC(=O)C=C)F)N
Canonical_SMILES	C=CC(=O)NCc1ccc(c(c1F)C(=O)n1nc(nc1N)Nc1ccc(cc1)C(=O)NC)F
InChI	1/C21H19F2N7O3/c1-3-15(31)26-10-12-6-9-14(22)16(17(12)23)19(33)30-20(24)28-21(29-30)27-13-7-4-11(5-8-13)18(32)25-2/h3-9H,1,10H2,2H3,(H,25,32)(H,26,31)(H3,24,27,28,29)/f/h25-27H,24H2
InChI_3D	1S/C21H19F2N7O3/c1-3-15(31)26-10-12-6-9-14(22)16(17(12)23)19(33)30-20(24)28-21(29-30)27-13-7-4-11(5-8-13)18(32)25-2/h3-9H,1,10H2,2H3,(H,25,32)(H,26,31)(H3,24,27,28,29)
AuxInfo	1/1/N:15,20,16,1,2,3,4,5,6,21,7,9,10,11,19,8,12,18,17,14,13,32,33,25,27,28,26,22,23,24,31,30,29/E:(4,5)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;;s3;s4d5;s6d8;s8d9;;;;d15;s8;s7;s16;;s9;s13d14;d13;s14s17s23;s14;s10s13;s18s20;s19s21;d17;d18;d19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s20;s20;s20;s21;s21;s25;s25;s26;s27;s28;/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;4.722,-.4289,0;4.7146,.5711,0;-.5022,2.5426,0;-1.0488,-4.4714,0;3.8449,1.0646,0;-2.4513,-5.4878,0;2.9677,2.5581,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;-2.0434,-4.5748,0;3.8374,2.0646,0;-1.369,3.0413,0;-.462,-5.2812,0;2.9826,.5582,0;-.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;5.1569,-.6757,0;4.2909,-.6821,0;5.1457,.8243,0;-2.9078,-5.2839,0;-2.6552,-5.9443,0;-1.9947,-5.6917,0;3.2145,2.993,0;2.721,2.1233,0;-2.3633,1.7495,0;-2.6306,.9257,0;1.0841,-.7581,0;-2.3368,-4.1699,0;4.2686,2.3178,0;
Duplicates	CHEMBL5195011
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195011.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195011.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195011.sdf