CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197173_p0 (2540029)

Formula C₂₄H₁₈F₇N₅O

MW 525.44

InChIKey GBXMTWFYZDBZJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 4.5553

PSA 63.05

MR 121.427

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.98448

PM7_Total_Energy_ev -7673.48912

PM7_Electronic_Energy_ev -60263.86833

PM7_Dipole_Debye 3.69116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -1.596

PM7_COSMO_Area_square_ang 473.22

PM7_COSMO_Volue_cubic_ang 557.14

PM7_Electron_Affinity_ev 1.596

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -5.323

PM7_Electronigativity_ev 5.323

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 3.801224711564261

OPENEYE_Name ~{N}-[3-[1-(azetidin-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)C4CNC4

Canonical_SMILES Fc1ccc(cc1)N(C(=O)Cc1ncc(cc1C(F)(F)F)C(F)(F)F)CC#Cc1cnn(c1)C1CNC1

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

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

AuxInfo 1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFFHHHHHHHHHHHHHHHHHH/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;/rC:.0118,5.0052,0;.8764,4.5027,0;4.3361,3.4899,0;3.473,4.9951,0;5.2081,3.99,0;4.345,5.4951,0;;-1.768,5.105,0;-.8675,1.5027,0;-.9558,6.504,0;-.8527,5.5078,0;-.8675,.4975,0;.8675,.4975,0;3.4729,3.995,0;5.217,4.9951,0;.8675,1.5027,0;2.6025,2.4976,0;-2.7425,8.5457,0;-3.2533,7.227,0;-2.3386,7.631,0;1.7409,4.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;2.3818,-.3797,0;0,2.0104,0;-2.4387,5.8472,0;-1.9346,6.7162,0;-3.6572,8.1417,0;2.6054,3.4976,0;3.467,1.995,0;6.0845,5.4925,0;-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;4.3339,2.99,0;3.0404,5.2457,0;5.6396,3.7374,0;4.345,5.9951,0;0,-.5,0;-1.8725,4.616,0;-1.3012,1.7514,0;-.5833,6.8375,0;-2.2851,8.7476,0;-2.9445,9.003,0;-3.7107,7.0251,0;-3.0513,6.7696,0;-1.8812,7.8329,0;1.9922,4.4324,0;1.4896,3.5679,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.1234,8.3223,0;

Duplicates CHEMBL5197173_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p0.sdf

Formula	C₂₄H₁₈F₇N₅O
MW	525.44
InChIKey	GBXMTWFYZDBZJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	4.5553
PSA	63.05
MR	121.427
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.98448
PM7_Total_Energy_ev	-7673.48912
PM7_Electronic_Energy_ev	-60263.86833
PM7_Dipole_Debye	3.69116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-1.596
PM7_COSMO_Area_square_ang	473.22
PM7_COSMO_Volue_cubic_ang	557.14
PM7_Electron_Affinity_ev	1.596
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-5.323
PM7_Electronigativity_ev	5.323
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	3.801224711564261
OPENEYE_Name	~{N}-[3-[1-(azetidin-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)C4CNC4
Canonical_SMILES	Fc1ccc(cc1)N(C(=O)Cc1ncc(cc1C(F)(F)F)C(F)(F)F)CC#Cc1cnn(c1)C1CNC1
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
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
AuxInfo	1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFFHHHHHHHHHHHHHHHHHH/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;/rC:.0118,5.0052,0;.8764,4.5027,0;4.3361,3.4899,0;3.473,4.9951,0;5.2081,3.99,0;4.345,5.4951,0;;-1.768,5.105,0;-.8675,1.5027,0;-.9558,6.504,0;-.8527,5.5078,0;-.8675,.4975,0;.8675,.4975,0;3.4729,3.995,0;5.217,4.9951,0;.8675,1.5027,0;2.6025,2.4976,0;-2.7425,8.5457,0;-3.2533,7.227,0;-2.3386,7.631,0;1.7409,4.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;2.3818,-.3797,0;0,2.0104,0;-2.4387,5.8472,0;-1.9346,6.7162,0;-3.6572,8.1417,0;2.6054,3.4976,0;3.467,1.995,0;6.0845,5.4925,0;-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;4.3339,2.99,0;3.0404,5.2457,0;5.6396,3.7374,0;4.345,5.9951,0;0,-.5,0;-1.8725,4.616,0;-1.3012,1.7514,0;-.5833,6.8375,0;-2.2851,8.7476,0;-2.9445,9.003,0;-3.7107,7.0251,0;-3.0513,6.7696,0;-1.8812,7.8329,0;1.9922,4.4324,0;1.4896,3.5679,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.1234,8.3223,0;
Duplicates	CHEMBL5197173_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197173_p0.sdf