CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188268 (2530235)

Formula C₂₄H₁₇F₄N₅O₃

MW 499.43

InChIKey HVZFCTSHGGGVCZ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.11568

PSA 105.7

MR 120.712

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.61389

PM7_Total_Energy_ev -6855.19146

PM7_Electronic_Energy_ev -56278.81445

PM7_Dipole_Debye 4.95155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -1.481

PM7_COSMO_Area_square_ang 445.43

PM7_COSMO_Volue_cubic_ang 543.04

PM7_Electron_Affinity_ev 1.481

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.7512883988975196

OPENEYE_Name 3-fluoro-5-[3-methyl-4-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]phenyl]benzonitrile

SMILES C(#N)c1cc(cc(c1)F)c2ccc(c(c2)C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES N#Cc1cc(F)cc(c1)c1ccc(c(c1)C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C24H17F4N5O3/c1-13-7-15(16-8-14(11-29)9-17(25)10-16)3-4-19(13)36-21-18(24(26,27)28)5-6-33(22(21)34)12-20-30-31-23(35)32(20)2/h3-10H,12H2,1-2H3,(H,31,35)/f/h31H

InChI_3D 1S/C24H17F4N5O3/c1-13-7-15(16-8-14(11-29)9-17(25)10-16)3-4-19(13)36-21-18(24(26,27)28)5-6-33(22(21)34)12-20-30-31-23(35)32(20)2/h3-10H,12H2,1-2H3,(H,31,35)

AuxInfo 1/1/N:21,22,2,3,14,15,6,4,5,7,1,23,11,8,9,10,13,16,12,19,17,18,20,24,33,34,35,36,25,26,27,29,28,30,31,32/E:(26,27,28)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4s5;s2d6;s4d7s9;s6;s3d11;d5s7;;d14;s14;d16;s17;;;s11;;s19;s16;t1;d19;s20s26;s15s18s23;s19s20s22;d18;d20;s12s17;s13;s24;s24;s24;s2;s3;s4;s5;s6;s7;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:8.4577,1.8617,0;4.1283,2.3755,0;3.257,1.8742,0;6.7249,1.8704,0;7.5968,3.3706,0;4.9936,.8717,0;5.8618,3.3757,0;7.5939,2.3654,0;4.9921,1.8717,0;5.8589,2.3705,0;4.1223,.3704,0;3.2496,.869,0;6.7308,3.8808,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;4.1238,-.6296,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;9.3215,1.3579,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;6.7337,4.8808,0;1,-1,0;-1,-1,0;0,-2,0;4.1297,2.8755,0;2.8251,2.1261,0;6.7235,1.3704,0;8.0313,3.6181,0;5.4266,.6217,0;5.4288,3.6256,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6238,-.6304,0;4.1246,-1.1296,0;4.6238,-.6289,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates CHEMBL5188268

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188268.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188268.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188268.sdf

Formula	C₂₄H₁₇F₄N₅O₃
MW	499.43
InChIKey	HVZFCTSHGGGVCZ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.11568
PSA	105.7
MR	120.712
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.61389
PM7_Total_Energy_ev	-6855.19146
PM7_Electronic_Energy_ev	-56278.81445
PM7_Dipole_Debye	4.95155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-1.481
PM7_COSMO_Area_square_ang	445.43
PM7_COSMO_Volue_cubic_ang	543.04
PM7_Electron_Affinity_ev	1.481
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.7512883988975196
OPENEYE_Name	3-fluoro-5-[3-methyl-4-[[1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-3-pyridyl]oxy]phenyl]benzonitrile
SMILES	C(#N)c1cc(cc(c1)F)c2ccc(c(c2)C)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	N#Cc1cc(F)cc(c1)c1ccc(c(c1)C)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C24H17F4N5O3/c1-13-7-15(16-8-14(11-29)9-17(25)10-16)3-4-19(13)36-21-18(24(26,27)28)5-6-33(22(21)34)12-20-30-31-23(35)32(20)2/h3-10H,12H2,1-2H3,(H,31,35)/f/h31H
InChI_3D	1S/C24H17F4N5O3/c1-13-7-15(16-8-14(11-29)9-17(25)10-16)3-4-19(13)36-21-18(24(26,27)28)5-6-33(22(21)34)12-20-30-31-23(35)32(20)2/h3-10H,12H2,1-2H3,(H,31,35)
AuxInfo	1/1/N:21,22,2,3,14,15,6,4,5,7,1,23,11,8,9,10,13,16,12,19,17,18,20,24,33,34,35,36,25,26,27,29,28,30,31,32/E:(26,27,28)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4s5;s2d6;s4d7s9;s6;s3d11;d5s7;;d14;s14;d16;s17;;;s11;;s19;s16;t1;d19;s20s26;s15s18s23;s19s20s22;d18;d20;s12s17;s13;s24;s24;s24;s2;s3;s4;s5;s6;s7;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:8.4577,1.8617,0;4.1283,2.3755,0;3.257,1.8742,0;6.7249,1.8704,0;7.5968,3.3706,0;4.9936,.8717,0;5.8618,3.3757,0;7.5939,2.3654,0;4.9921,1.8717,0;5.8589,2.3705,0;4.1223,.3704,0;3.2496,.869,0;6.7308,3.8808,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;4.1238,-.6296,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;9.3215,1.3579,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;1.7328,-.0038,0;6.7337,4.8808,0;1,-1,0;-1,-1,0;0,-2,0;4.1297,2.8755,0;2.8251,2.1261,0;6.7235,1.3704,0;8.0313,3.6181,0;5.4266,.6217,0;5.4288,3.6256,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6238,-.6304,0;4.1246,-1.1296,0;4.6238,-.6289,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	CHEMBL5188268
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188268.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188268.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188268.sdf