CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199146_p7 (2542090)

Formula C₂₅H₂₂F₃N₆O₃

MW 511.49

InChIKey BQLYBTLOWYZEAG-NMLVYYCVNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.75

logP 4.2511

PSA 118.78

MR 129.871

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.69246

PM7_Total_Energy_ev -6757.95383

PM7_Electronic_Energy_ev -50921.11715

PM7_Dipole_Debye 54.71037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -4.311

PM7_COSMO_Area_square_ang 514.51

PM7_COSMO_Volue_cubic_ang 563.99

PM7_Electron_Affinity_ev 4.311

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 5.278

PM7_Global_Hardness_ev 2.639

PM7_Global_Softness_ev 0.378931413414172

PM7_Chemical_Potential_ev -6.95

PM7_Electronigativity_ev 6.95

PM7_Back_Donation_Energy_ev -0.65975

PM7_Electrophilicity_ev 9.151667298219023

OPENEYE_Name cyclopropyl-[2-oxo-2-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]anilino]ethyl]ammonium

SMILES c1cc(ccc1c2nc(no2)c3ccnc(c3)Nc4ccc(cc4)OC(F)(F)F)NC(=O)C[NH2+]C5CC5

Canonical_SMILES O=C(Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F)C[NH2+]C1CC1

InChI 1/C25H21F3N6O3/c26-25(27,28)36-20-9-7-18(8-10-20)31-21-13-16(11-12-29-21)23-33-24(37-34-23)15-1-3-19(4-2-15)32-22(35)14-30-17-5-6-17/h1-4,7-13,17,30H,5-6,14H2,(H,29,31)(H,32,35)/p+1/fC25H22F3N6O3/h30-32H/q+1

InChI_3D 1S/C25H21F3N6O3/c26-25(27,28)36-20-9-7-18(8-10-20)31-21-13-16(11-12-29-21)23-33-24(37-34-23)15-1-3-19(4-2-15)32-22(35)14-30-17-5-6-17/h1-4,7-13,17,30H,5-6,14H2,(H,29,31)(H,32,35)/p+1

AuxInfo 1/1/N:1,2,3,4,21,22,5,6,7,8,9,11,10,24,12,13,23,14,15,16,17,20,18,19,25,35,36,37,26,31,29,30,27,28,32,34,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(26,27,28)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s9d10;s5d6;s3d4;s7d8;s10;s13;s12;;;s21;s21s22;s20;;s11d17;s18d19;d18;s14s17;s15s20;s23s24;d20;s19s28;s16s25;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s24;s29;s30;s31;s31;/rC:2.0838,-3.2373,0;.6818,-4.2594,0;2.6759,-4.0495,0;1.2739,-5.0716,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.0897,-3.3463,0;;1.7379,3.0001,0;2.274,-4.9708,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;5.3723,-9.4253,0;6.3429,-9.666,0;6.0666,-8.703,0;4.4465,-6.4808,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;5.0356,-7.2889,0;4.2627,-4.7586,0;-.4998,-2.5429,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;2.2857,-2.7799,0;.1845,-4.3117,0;3.1729,-3.995,0;1.0699,-5.5281,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.1696,-9.8824,0;4.9572,-9.1466,0;6.8401,-9.6135,0;6.3084,-10.1648,0;6.5158,-8.4834,0;4.8506,-6.1863,0;4.0425,-6.7754,0;2.1673,1.7489,0;2.6605,-6.236,0;4.6316,-7.5834,0;5.4397,-6.9944,0;

Duplicates CHEMBL5199146_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199146_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199146_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199146_p7.sdf

Formula	C₂₅H₂₂F₃N₆O₃
MW	511.49
InChIKey	BQLYBTLOWYZEAG-NMLVYYCVNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.75
logP	4.2511
PSA	118.78
MR	129.871
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.69246
PM7_Total_Energy_ev	-6757.95383
PM7_Electronic_Energy_ev	-50921.11715
PM7_Dipole_Debye	54.71037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-4.311
PM7_COSMO_Area_square_ang	514.51
PM7_COSMO_Volue_cubic_ang	563.99
PM7_Electron_Affinity_ev	4.311
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	5.278
PM7_Global_Hardness_ev	2.639
PM7_Global_Softness_ev	0.378931413414172
PM7_Chemical_Potential_ev	-6.95
PM7_Electronigativity_ev	6.95
PM7_Back_Donation_Energy_ev	-0.65975
PM7_Electrophilicity_ev	9.151667298219023
OPENEYE_Name	cyclopropyl-[2-oxo-2-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]anilino]ethyl]ammonium
SMILES	c1cc(ccc1c2nc(no2)c3ccnc(c3)Nc4ccc(cc4)OC(F)(F)F)NC(=O)C[NH2+]C5CC5
Canonical_SMILES	O=C(Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F)C[NH2+]C1CC1
InChI	1/C25H21F3N6O3/c26-25(27,28)36-20-9-7-18(8-10-20)31-21-13-16(11-12-29-21)23-33-24(37-34-23)15-1-3-19(4-2-15)32-22(35)14-30-17-5-6-17/h1-4,7-13,17,30H,5-6,14H2,(H,29,31)(H,32,35)/p+1/fC25H22F3N6O3/h30-32H/q+1
InChI_3D	1S/C25H21F3N6O3/c26-25(27,28)36-20-9-7-18(8-10-20)31-21-13-16(11-12-29-21)23-33-24(37-34-23)15-1-3-19(4-2-15)32-22(35)14-30-17-5-6-17/h1-4,7-13,17,30H,5-6,14H2,(H,29,31)(H,32,35)/p+1
AuxInfo	1/1/N:1,2,3,4,21,22,5,6,7,8,9,11,10,24,12,13,23,14,15,16,17,20,18,19,25,35,36,37,26,31,29,30,27,28,32,34,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(26,27,28)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s1d2;s9d10;s5d6;s3d4;s7d8;s10;s13;s12;;;s21;s21s22;s20;;s11d17;s18d19;d18;s14s17;s15s20;s23s24;d20;s19s28;s16s25;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s24;s29;s30;s31;s31;/rC:2.0838,-3.2373,0;.6818,-4.2594,0;2.6759,-4.0495,0;1.2739,-5.0716,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.0897,-3.3463,0;;1.7379,3.0001,0;2.274,-4.9708,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;5.3723,-9.4253,0;6.3429,-9.666,0;6.0666,-8.703,0;4.4465,-6.4808,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;5.0356,-7.2889,0;4.2627,-4.7586,0;-.4998,-2.5429,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;2.2857,-2.7799,0;.1845,-4.3117,0;3.1729,-3.995,0;1.0699,-5.5281,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.1696,-9.8824,0;4.9572,-9.1466,0;6.8401,-9.6135,0;6.3084,-10.1648,0;6.5158,-8.4834,0;4.8506,-6.1863,0;4.0425,-6.7754,0;2.1673,1.7489,0;2.6605,-6.236,0;4.6316,-7.5834,0;5.4397,-6.9944,0;
Duplicates	CHEMBL5199146_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199146_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199146_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199146_p7.sdf