CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191334 (2533646)

Formula C₂₃H₁₅F₄N₅O₃

MW 485.4

InChIKey QDCBWZAARFDCJZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 53

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 4.19

logP 3.80728

PSA 105.7

MR 115.746

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.67742

PM7_Total_Energy_ev -6705.01258

PM7_Electronic_Energy_ev -53743.42314

PM7_Dipole_Debye 2.84239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.495

PM7_COSMO_Area_square_ang 433.06

PM7_COSMO_Volue_cubic_ang 521.34

PM7_Electron_Affinity_ev 1.495

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -5.5115

PM7_Electronigativity_ev 5.5115

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.781480424498942

OPENEYE_Name 3-[3-fluoro-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)c1cccc(c1)c2ccc(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES N#Cc1cccc(c1)c1ccc(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-8-7-16(23(25,26)27)20(21(32)33)35-18-6-5-15(10-17(18)24)14-4-2-3-13(9-14)11-28/h2-10H,12H2,1H3,(H,30,34)/f/h30H

InChI_3D 1S/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-8-7-16(23(25,26)27)20(21(32)33)35-18-6-5-15(10-17(18)24)14-4-2-3-13(9-14)11-28/h2-10H,12H2,1H3,(H,30,34)

AuxInfo 1/1/N:21,2,3,4,5,6,14,15,7,8,1,22,9,10,11,16,13,12,19,17,18,20,23,32,33,34,35,24,25,26,28,27,29,30,31/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s1s3d7;d4s7;s5d8s10;s6;s8d12;;d14;s14;d16;s17;;;;s19;s16;t1;d19;s20s25;s15s18s22;s19s20s21;d18;d20;s12s17;s13;s23;s23;s23;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s26;/rC:7.4025,4.4829,0;8.2539,1.9753,0;8.2568,2.9753,0;7.3804,1.4778,0;5.6337,.4854,0;4.7669,-.0133,0;6.5217,2.9854,0;4.7727,1.9918,0;7.3952,3.4829,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;3.8971,1.4982,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;7.4098,5.4828,0;.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;2.3818,-.3797,0;3.0333,2.0021,0;1,-1,0;-1,-1,0;0,-2,0;8.6858,1.7234,0;8.6913,3.2228,0;7.379,.9778,0;6.0656,.2335,0;4.7654,-.5133,0;6.091,3.2392,0;4.7764,2.4918,0;-1.3001,.2469,0;-1.3012,1.7514,0;-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 CHEMBL5191334

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191334.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191334.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191334.sdf

Formula	C₂₃H₁₅F₄N₅O₃
MW	485.4
InChIKey	QDCBWZAARFDCJZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	53
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	4.19
logP	3.80728
PSA	105.7
MR	115.746
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.67742
PM7_Total_Energy_ev	-6705.01258
PM7_Electronic_Energy_ev	-53743.42314
PM7_Dipole_Debye	2.84239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.495
PM7_COSMO_Area_square_ang	433.06
PM7_COSMO_Volue_cubic_ang	521.34
PM7_Electron_Affinity_ev	1.495
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-5.5115
PM7_Electronigativity_ev	5.5115
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.781480424498942
OPENEYE_Name	3-[3-fluoro-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)c1cccc(c1)c2ccc(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	N#Cc1cccc(c1)c1ccc(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-8-7-16(23(25,26)27)20(21(32)33)35-18-6-5-15(10-17(18)24)14-4-2-3-13(9-14)11-28/h2-10H,12H2,1H3,(H,30,34)/f/h30H
InChI_3D	1S/C23H15F4N5O3/c1-31-19(29-30-22(31)34)12-32-8-7-16(23(25,26)27)20(21(32)33)35-18-6-5-15(10-17(18)24)14-4-2-3-13(9-14)11-28/h2-10H,12H2,1H3,(H,30,34)
AuxInfo	1/1/N:21,2,3,4,5,6,14,15,7,8,1,22,9,10,11,16,13,12,19,17,18,20,23,32,33,34,35,24,25,26,28,27,29,30,31/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s1s3d7;d4s7;s5d8s10;s6;s8d12;;d14;s14;d16;s17;;;;s19;s16;t1;d19;s20s25;s15s18s22;s19s20s21;d18;d20;s12s17;s13;s23;s23;s23;s2;s3;s4;s5;s6;s7;s8;s14;s15;s21;s21;s21;s22;s22;s26;/rC:7.4025,4.4829,0;8.2539,1.9753,0;8.2568,2.9753,0;7.3804,1.4778,0;5.6337,.4854,0;4.7669,-.0133,0;6.5217,2.9854,0;4.7727,1.9918,0;7.3952,3.4829,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;3.8971,1.4982,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;7.4098,5.4828,0;.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;2.3818,-.3797,0;3.0333,2.0021,0;1,-1,0;-1,-1,0;0,-2,0;8.6858,1.7234,0;8.6913,3.2228,0;7.379,.9778,0;6.0656,.2335,0;4.7654,-.5133,0;6.091,3.2392,0;4.7764,2.4918,0;-1.3001,.2469,0;-1.3012,1.7514,0;-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	CHEMBL5191334
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191334.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191334.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191334.sdf