CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192334 (2534707)

Formula C₂₁H₁₉FN₆O

MW 390.42

InChIKey ATPDSTVJCBICCM-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.7621

PSA 89.93

MR 109.516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.88378

PM7_Total_Energy_ev -4711.71483

PM7_Electronic_Energy_ev -39082.2449

PM7_Dipole_Debye 5.37716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 376.96

PM7_COSMO_Volue_cubic_ang 450.37

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.061937306900103

OPENEYE_Name 2-[(2-amino-3-methyl-7-quinolyl)methyl]-~{N}-(3-fluoro-2-pyridyl)-~{N}-methyl-pyrazole-3-carboxamide

SMILES c1cc(c(nc1)N(C(=O)c2ccnn2Cc3ccc4cc(c(nc4c3)N)C)C)F

Canonical_SMILES O=C(N(c1ncccc1F)C)c1ccnn1Cc1ccc2c(c1)nc(c(c2)C)N

InChI 1/C21H19FN6O/c1-13-10-15-6-5-14(11-17(15)26-19(13)23)12-28-18(7-9-25-28)21(29)27(2)20-16(22)4-3-8-24-20/h3-11H,12H2,1-2H3,(H2,23,26)/f/h23H2

InChI_3D 1S/C21H19FN6O/c1-13-10-15-6-5-14(11-17(15)26-19(13)23)12-28-18(7-9-25-28)21(29)27(2)20-16(22)4-3-8-24-20/h3-11H,12H2,1-2H3,(H2,23,26)

AuxInfo 1/1/N:19,20,1,4,3,2,5,8,9,6,7,21,12,11,10,14,13,15,16,17,18,29,26,22,23,24,27,25,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;s5;s2d6;s3d7;s6;s7s10;s4;d5;d12;d14;s15;s12;;s11;d8s17;d9;d13s16;s15s21s23;s16;s17s18s20;d18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s26;s26;/rC:.9087,6.6718,0;.8707,-.4993,0;;-.045,6.9726,0;-2.8236,3.2061,0;2.6039,-.5053,0;.8707,1.5185,0;1.1233,5.6898,0;-3.3199,2.3381,0;1.7371,0,0;0,1.0089,0;3.4805,-.0073,0;1.7414,1.0089,0;-.7863,6.3014,0;-1.8437,2.9994,0;3.4848,1.0014,0;-.5717,5.3194,0;-1.1024,3.6706,0;4.3437,-.5122,0;-2.2649,4.9546,0;-.8675,1.5063,0;.3842,5.0086,0;-2.6519,1.5934,0;2.6125,1.5125,0;-1.735,2.0038,0;4.3535,1.4968,0;-1.313,4.6482,0;-.1505,3.3642,0;-1.7387,6.6063,0;1.2779,7.009,0;.8712,-.9993,0;-.4326,-.2506,0;-.1518,7.4611,0;-3.0283,3.6623,0;2.6011,-1.0053,0;.8707,2.0185,0;1.6002,5.5394,0;-3.8171,2.2852,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-2.1117,5.4305,0;-2.4181,4.4786,0;-2.7408,5.1078,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.3561,1.9968,0;4.7852,1.2445,0;

Duplicates CHEMBL5192334

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192334.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192334.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192334.sdf

Formula	C₂₁H₁₉FN₆O
MW	390.42
InChIKey	ATPDSTVJCBICCM-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.7621
PSA	89.93
MR	109.516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.88378
PM7_Total_Energy_ev	-4711.71483
PM7_Electronic_Energy_ev	-39082.2449
PM7_Dipole_Debye	5.37716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	376.96
PM7_COSMO_Volue_cubic_ang	450.37
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.061937306900103
OPENEYE_Name	2-[(2-amino-3-methyl-7-quinolyl)methyl]-~{N}-(3-fluoro-2-pyridyl)-~{N}-methyl-pyrazole-3-carboxamide
SMILES	c1cc(c(nc1)N(C(=O)c2ccnn2Cc3ccc4cc(c(nc4c3)N)C)C)F
Canonical_SMILES	O=C(N(c1ncccc1F)C)c1ccnn1Cc1ccc2c(c1)nc(c(c2)C)N
InChI	1/C21H19FN6O/c1-13-10-15-6-5-14(11-17(15)26-19(13)23)12-28-18(7-9-25-28)21(29)27(2)20-16(22)4-3-8-24-20/h3-11H,12H2,1-2H3,(H2,23,26)/f/h23H2
InChI_3D	1S/C21H19FN6O/c1-13-10-15-6-5-14(11-17(15)26-19(13)23)12-28-18(7-9-25-28)21(29)27(2)20-16(22)4-3-8-24-20/h3-11H,12H2,1-2H3,(H2,23,26)
AuxInfo	1/1/N:19,20,1,4,3,2,5,8,9,6,7,21,12,11,10,14,13,15,16,17,18,29,26,22,23,24,27,25,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;s5;s2d6;s3d7;s6;s7s10;s4;d5;d12;d14;s15;s12;;s11;d8s17;d9;d13s16;s15s21s23;s16;s17s18s20;d18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s26;s26;/rC:.9087,6.6718,0;.8707,-.4993,0;;-.045,6.9726,0;-2.8236,3.2061,0;2.6039,-.5053,0;.8707,1.5185,0;1.1233,5.6898,0;-3.3199,2.3381,0;1.7371,0,0;0,1.0089,0;3.4805,-.0073,0;1.7414,1.0089,0;-.7863,6.3014,0;-1.8437,2.9994,0;3.4848,1.0014,0;-.5717,5.3194,0;-1.1024,3.6706,0;4.3437,-.5122,0;-2.2649,4.9546,0;-.8675,1.5063,0;.3842,5.0086,0;-2.6519,1.5934,0;2.6125,1.5125,0;-1.735,2.0038,0;4.3535,1.4968,0;-1.313,4.6482,0;-.1505,3.3642,0;-1.7387,6.6063,0;1.2779,7.009,0;.8712,-.9993,0;-.4326,-.2506,0;-.1518,7.4611,0;-3.0283,3.6623,0;2.6011,-1.0053,0;.8707,2.0185,0;1.6002,5.5394,0;-3.8171,2.2852,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-2.1117,5.4305,0;-2.4181,4.4786,0;-2.7408,5.1078,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.3561,1.9968,0;4.7852,1.2445,0;
Duplicates	CHEMBL5192334
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192334.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192334.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192334.sdf