CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197173_p7 (2540030)

Formula C₂₄H₁₉F₇N₅O

MW 526.45

InChIKey GBXMTWFYZDBZJF-DBPCQACPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.97

logP 4.7695

PSA 67.63

MR 122.389

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.14893

PM7_Total_Energy_ev -7680.22314

PM7_Electronic_Energy_ev -60572.68712

PM7_Dipole_Debye 36.94222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.743

PM7_LUMO_Energy_ev -4.47

PM7_COSMO_Area_square_ang 471.89

PM7_COSMO_Volue_cubic_ang 554.74

PM7_Electron_Affinity_ev 4.47

PM7_Ionization_Energy_ev 10.743

PM7_Energy_Gap_ev 6.273

PM7_Global_Hardness_ev 3.1365

PM7_Global_Softness_ev 0.3188267176789415

PM7_Chemical_Potential_ev -7.6065

PM7_Electronigativity_ev 7.6065

PM7_Back_Donation_Energy_ev -0.784125

PM7_Electrophilicity_ev 9.223472381635581

OPENEYE_Name ~{N}-[3-[1-(azetidin-1-ium-3-yl)pyrazol-4-yl]prop-2-ynyl]-2-[3,5-bis(trifluoromethyl)-2-pyridyl]-~{N}-(4-fluorophenyl)acetamide

SMILES C(#CCN(c1ccc(cc1)F)C(=O)Cc2c(cc(cn2)C(F)(F)F)C(F)(F)F)c3cnn(c3)C4C[NH2+]C4

Canonical_SMILES Fc1ccc(cc1)N(C(=O)Cc1ncc(cc1C(F)(F)F)C(F)(F)F)CC#Cc1cnn(c1)C1C[NH2+]C1

InChI 1/C24H18F7N5O/c25-17-3-5-18(6-4-17)35(7-1-2-15-10-34-36(14-15)19-12-32-13-19)22(37)9-21-20(24(29,30)31)8-16(11-33-21)23(26,27)28/h3-6,8,10-11,14,19,32H,7,9,12-13H2/p+1/fC24H19F7N5O/h32H/q+1

InChI_3D 1S/C24H18F7N5O/c25-17-3-5-18(6-4-17)35(7-1-2-15-10-34-36(14-15)19-12-32-13-19)22(37)9-21-20(24(29,30)31)8-16(11-33-21)23(26,27)28/h3-6,8,10-11,14,19,32H,7,9,12-13H2/p+1

AuxInfo 1/1/N:2,1,5,6,3,4,21,7,22,8,9,18,19,10,11,12,15,14,20,13,16,17,23,24,31,32,33,34,35,36,37,28,25,26,29,27,30/E:(3,4)(5,6)(12,13)(26,27,28)(29,30,31)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s8d10;d7s9;s7;s3d4;s5d6;d13;;;;s18s19;s2;s16s17;s12;s13;d9s16;d8;s10s20s26;s18s19;s14s17s21;d17;s15;s23;s23;s23;s24;s24;s24;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;s28;/rC:5.2079,4.9899,0;4.3404,4.4925,0;.2264,3.8771,0;1.0983,5.3771,0;-.6426,4.3822,0;.2293,5.8822,0;;6.1842,6.4814,0;-.8675,1.5027,0;6.9897,5.0785,0;6.0754,5.4874,0;-.8675,.4975,0;.8675,.4975,0;1.0925,4.377,0;-.6456,5.3874,0;.8675,1.5027,0;2.6025,2.4976,0;9.6512,5.605,0;8.7646,6.7067,0;8.6571,5.7125,0;3.4729,3.995,0;1.735,2.0001,0;-1.7328,-.0038,0;2.3818,-.3797,0;0,2.0104,0;7.1623,6.6911,0;7.6629,5.8201,0;9.7587,6.5991,0;2.6054,3.4976,0;3.467,1.995,0;-1.5101,5.8899,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;.2257,3.3771,0;1.5324,5.6252,0;-1.0756,4.1322,0;.2322,6.3822,0;0,-.5,0;5.813,6.8164,0;-1.3012,1.7514,0;7.0922,4.5891,0;9.5974,5.1079,0;10.1483,5.5512,0;8.8184,7.2038,0;8.2675,6.7604,0;8.6033,5.2154,0;3.7217,3.5613,0;3.2242,4.4288,0;1.4863,2.4339,0;1.9837,1.5664,0;10.2558,6.5453,0;9.8125,7.0962,0;

Duplicates CHEMBL5197173_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p7.sdf

Formula	C₂₄H₁₉F₇N₅O
MW	526.45
InChIKey	GBXMTWFYZDBZJF-DBPCQACPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.97
logP	4.7695
PSA	67.63
MR	122.389
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.14893
PM7_Total_Energy_ev	-7680.22314
PM7_Electronic_Energy_ev	-60572.68712
PM7_Dipole_Debye	36.94222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.743
PM7_LUMO_Energy_ev	-4.47
PM7_COSMO_Area_square_ang	471.89
PM7_COSMO_Volue_cubic_ang	554.74
PM7_Electron_Affinity_ev	4.47
PM7_Ionization_Energy_ev	10.743
PM7_Energy_Gap_ev	6.273
PM7_Global_Hardness_ev	3.1365
PM7_Global_Softness_ev	0.3188267176789415
PM7_Chemical_Potential_ev	-7.6065
PM7_Electronigativity_ev	7.6065
PM7_Back_Donation_Energy_ev	-0.784125
PM7_Electrophilicity_ev	9.223472381635581
OPENEYE_Name	~{N}-[3-[1-(azetidin-1-ium-3-yl)pyrazol-4-yl]prop-2-ynyl]-2-[3,5-bis(trifluoromethyl)-2-pyridyl]-~{N}-(4-fluorophenyl)acetamide
SMILES	C(#CCN(c1ccc(cc1)F)C(=O)Cc2c(cc(cn2)C(F)(F)F)C(F)(F)F)c3cnn(c3)C4C[NH2+]C4
Canonical_SMILES	Fc1ccc(cc1)N(C(=O)Cc1ncc(cc1C(F)(F)F)C(F)(F)F)CC#Cc1cnn(c1)C1C[NH2+]C1
InChI	1/C24H18F7N5O/c25-17-3-5-18(6-4-17)35(7-1-2-15-10-34-36(14-15)19-12-32-13-19)22(37)9-21-20(24(29,30)31)8-16(11-33-21)23(26,27)28/h3-6,8,10-11,14,19,32H,7,9,12-13H2/p+1/fC24H19F7N5O/h32H/q+1
InChI_3D	1S/C24H18F7N5O/c25-17-3-5-18(6-4-17)35(7-1-2-15-10-34-36(14-15)19-12-32-13-19)22(37)9-21-20(24(29,30)31)8-16(11-33-21)23(26,27)28/h3-6,8,10-11,14,19,32H,7,9,12-13H2/p+1
AuxInfo	1/1/N:2,1,5,6,3,4,21,7,22,8,9,18,19,10,11,12,15,14,20,13,16,17,23,24,31,32,33,34,35,36,37,28,25,26,29,27,30/E:(3,4)(5,6)(12,13)(26,27,28)(29,30,31)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s8d10;d7s9;s7;s3d4;s5d6;d13;;;;s18s19;s2;s16s17;s12;s13;d9s16;d8;s10s20s26;s18s19;s14s17s21;d17;s15;s23;s23;s23;s24;s24;s24;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;s28;/rC:5.2079,4.9899,0;4.3404,4.4925,0;.2264,3.8771,0;1.0983,5.3771,0;-.6426,4.3822,0;.2293,5.8822,0;;6.1842,6.4814,0;-.8675,1.5027,0;6.9897,5.0785,0;6.0754,5.4874,0;-.8675,.4975,0;.8675,.4975,0;1.0925,4.377,0;-.6456,5.3874,0;.8675,1.5027,0;2.6025,2.4976,0;9.6512,5.605,0;8.7646,6.7067,0;8.6571,5.7125,0;3.4729,3.995,0;1.735,2.0001,0;-1.7328,-.0038,0;2.3818,-.3797,0;0,2.0104,0;7.1623,6.6911,0;7.6629,5.8201,0;9.7587,6.5991,0;2.6054,3.4976,0;3.467,1.995,0;-1.5101,5.8899,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;.2257,3.3771,0;1.5324,5.6252,0;-1.0756,4.1322,0;.2322,6.3822,0;0,-.5,0;5.813,6.8164,0;-1.3012,1.7514,0;7.0922,4.5891,0;9.5974,5.1079,0;10.1483,5.5512,0;8.8184,7.2038,0;8.2675,6.7604,0;8.6033,5.2154,0;3.7217,3.5613,0;3.2242,4.4288,0;1.4863,2.4339,0;1.9837,1.5664,0;10.2558,6.5453,0;9.8125,7.0962,0;
Duplicates	CHEMBL5197173_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p7.sdf