CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187337 (2529240)

Formula C₂₃H₁₇F₆N₃O

MW 465.41

InChIKey BWDIUCBHKQPJNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 5.0851

PSA 38.13

MR 109.457

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.46376

PM7_Total_Energy_ev -6701.07017

PM7_Electronic_Energy_ev -49732.58805

PM7_Dipole_Debye 5.06719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 427.09

PM7_COSMO_Volue_cubic_ang 509.53

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 3.47875885179565

OPENEYE_Name 2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-[3-(3-methylimidazol-4-yl)prop-2-ynyl]-~{N}-phenyl-acetamide

SMILES C(#CCN(c1ccccc1)C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3cncn3C

Canonical_SMILES O=C(N(c1ccccc1)CC#Cc1cncn1C)Cc1ccc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C23H17F6N3O/c1-31-15-30-14-19(31)8-5-11-32(18-6-3-2-4-7-18)21(33)12-16-9-10-17(22(24,25)26)13-20(16)23(27,28)29/h2-4,6-7,9-10,13-15H,11-12H2,1H3

InChI_3D 1S/C23H17F6N3O/c1-31-15-30-14-19(31)8-5-11-32(18-6-3-2-4-7-18)21(33)12-16-9-10-17(22(24,25)26)13-20(16)23(27,28)29/h2-4,6-7,9-10,13-15H,11-12H2,1H3

AuxInfo 1/0/N:19,3,4,5,2,8,9,1,7,6,20,21,10,11,12,15,14,17,13,16,18,22,23,28,29,30,31,32,33,24,25,26,27/E:(3,4)(6,7)(24,25,26)(27,28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;;;;s1d11;s6d10;s7;s10d15;d8s9;;;s2;s15s18;s14;s16;s11d12;s12s13s19;s17s18s20;d18;s22;s22;s22;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;/rC:-1.2577,1.2606,0;-2.2089,1.5692,0;-4.7382,5.1309,0;-3.7861,4.825,0;-5.4831,4.4636,0;-3.1159,-2.4581,0;-3.3243,-1.48,0;-3.5768,3.8418,0;-5.2737,3.4804,0;-4.8119,-2.8245,0;;1.3131,.9519,0;-.3065,.9519,0;-3.8549,-3.1319,0;-4.2813,-1.1726,0;-5.03,-1.8433,0;-4.3195,3.1646,0;-4.8541,1.5171,0;.4992,2.5426,0;-3.16,1.8779,0;-4.6458,.539,0;-3.6423,-4.109,0;-5.9821,-1.5374,0;1.0014,0,0;.5007,1.5426,0;-4.1112,2.1865,0;-5.8053,1.8257,0;-4.6194,-4.3216,0;-2.6652,-3.8964,0;-3.4297,-5.0862,0;-5.6762,-.5853,0;-6.2879,-2.4895,0;-6.9342,-1.2316,0;-4.8424,5.6199,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-2.6399,-2.611,0;-2.9533,-1.1448,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-5.1814,-3.1614,0;-.2944,-.4041,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.1568,.6432,0;-5.1348,.4349,0;

Duplicates CHEMBL5187337

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187337.sdf

Formula	C₂₃H₁₇F₆N₃O
MW	465.41
InChIKey	BWDIUCBHKQPJNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	5.0851
PSA	38.13
MR	109.457
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.46376
PM7_Total_Energy_ev	-6701.07017
PM7_Electronic_Energy_ev	-49732.58805
PM7_Dipole_Debye	5.06719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	427.09
PM7_COSMO_Volue_cubic_ang	509.53
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	3.47875885179565
OPENEYE_Name	2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-[3-(3-methylimidazol-4-yl)prop-2-ynyl]-~{N}-phenyl-acetamide
SMILES	C(#CCN(c1ccccc1)C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3cncn3C
Canonical_SMILES	O=C(N(c1ccccc1)CC#Cc1cncn1C)Cc1ccc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C23H17F6N3O/c1-31-15-30-14-19(31)8-5-11-32(18-6-3-2-4-7-18)21(33)12-16-9-10-17(22(24,25)26)13-20(16)23(27,28)29/h2-4,6-7,9-10,13-15H,11-12H2,1H3
InChI_3D	1S/C23H17F6N3O/c1-31-15-30-14-19(31)8-5-11-32(18-6-3-2-4-7-18)21(33)12-16-9-10-17(22(24,25)26)13-20(16)23(27,28)29/h2-4,6-7,9-10,13-15H,11-12H2,1H3
AuxInfo	1/0/N:19,3,4,5,2,8,9,1,7,6,20,21,10,11,12,15,14,17,13,16,18,22,23,28,29,30,31,32,33,24,25,26,27/E:(3,4)(6,7)(24,25,26)(27,28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;;;;s1d11;s6d10;s7;s10d15;d8s9;;;s2;s15s18;s14;s16;s11d12;s12s13s19;s17s18s20;d18;s22;s22;s22;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;/rC:-1.2577,1.2606,0;-2.2089,1.5692,0;-4.7382,5.1309,0;-3.7861,4.825,0;-5.4831,4.4636,0;-3.1159,-2.4581,0;-3.3243,-1.48,0;-3.5768,3.8418,0;-5.2737,3.4804,0;-4.8119,-2.8245,0;;1.3131,.9519,0;-.3065,.9519,0;-3.8549,-3.1319,0;-4.2813,-1.1726,0;-5.03,-1.8433,0;-4.3195,3.1646,0;-4.8541,1.5171,0;.4992,2.5426,0;-3.16,1.8779,0;-4.6458,.539,0;-3.6423,-4.109,0;-5.9821,-1.5374,0;1.0014,0,0;.5007,1.5426,0;-4.1112,2.1865,0;-5.8053,1.8257,0;-4.6194,-4.3216,0;-2.6652,-3.8964,0;-3.4297,-5.0862,0;-5.6762,-.5853,0;-6.2879,-2.4895,0;-6.9342,-1.2316,0;-4.8424,5.6199,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-2.6399,-2.611,0;-2.9533,-1.1448,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-5.1814,-3.1614,0;-.2944,-.4041,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.1568,.6432,0;-5.1348,.4349,0;
Duplicates	CHEMBL5187337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187337.sdf