CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103393_s0 (3500)

Formula C₂₄H₂₆F₃N₅O₃

MW 489.5

InChIKey XDOBBNPOLDUGHK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.87178

PSA 98.56

MR 127.661

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.82863

PM7_Total_Energy_ev -6512.46711

PM7_Electronic_Energy_ev -53314.64228

PM7_Dipole_Debye 4.31232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 490.14

PM7_COSMO_Volue_cubic_ang 569.59

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 3.1786051310169685

OPENEYE_Name methyl ~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccc(cc3)C(F)(F)F)NC(=O)OC

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccc(cc1)C(F)(F)F)NC(=O)OC

InChI 1/C24H26F3N5O3/c1-16-19(4-3-9-29-16)21(15-28)31-10-12-32(13-11-31)22(33)14-20(30-23(34)35-2)17-5-7-18(8-6-17)24(25,26)27/h3-9,20-21H,10-14H2,1-2H3,(H,30,34)/f/h30H

InChI_3D 1S/C24H26F3N5O3/c1-16-19(4-3-9-29-16)21(15-28)31-10-12-32(13-11-31)22(33)14-20(30-23(34)35-2)17-5-7-18(8-6-17)24(25,26)27/h3-9,20-21H,10-14H2,1-2H3,(H,30,34)/t20-,21-/m1/s1

AuxInfo 1/1/N:19,20,2,3,4,5,6,7,8,17,18,15,16,21,1,12,9,10,11,23,22,13,14,24,33,34,35,25,26,29,28,27,30,31,32/E:(5,6)(7,8)(10,11)(12,13)(25,26,27)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s4d5;s6d7;s3;d11;;;;;s15;s16;s12;;s13;s1s11;s9s21;s10;t1;d8s12;s13s15s16;s17s18s22;s14s23;d13;d14;s14s20;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s29;/rC:1.2315,-.8691,0;-.8675,.4975,0;;8.8092,-2.5318,0;7.3053,-3.3971,0;9.3105,-3.403,0;7.8067,-4.2683,0;-.8675,1.5027,0;7.8091,-2.5332,0;8.8118,-4.2757,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;6.9388,.7156,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;6.9413,2.4477,0;6.0696,-1.5151,0;1.7328,-.0038,0;6.9363,-1.0164,0;9.3105,-5.1425,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.4376,-.1497,0;5.2014,-3.0139,0;7.9388,.7142,0;6.4401,1.5824,0;10.1773,-4.6437,0;8.4438,-5.6412,0;9.8093,-6.0092,0;-1.3001,.2469,0;0,-.5,0;9.0592,-2.0988,0;6.8053,-3.3956,0;9.8105,-3.4023,0;7.5548,-4.7003,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.5087,2.6983,0;7.374,2.1971,0;7.192,2.8803,0;5.8202,-1.0818,0;6.3189,-1.9485,0;1.9834,.4289,0;7.3697,-.767,0;5.9376,-.1489,0;

Duplicates CHEMBL103393_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103393_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103393_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103393_s0.sdf

Formula	C₂₄H₂₆F₃N₅O₃
MW	489.5
InChIKey	XDOBBNPOLDUGHK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.87178
PSA	98.56
MR	127.661
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.82863
PM7_Total_Energy_ev	-6512.46711
PM7_Electronic_Energy_ev	-53314.64228
PM7_Dipole_Debye	4.31232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	490.14
PM7_COSMO_Volue_cubic_ang	569.59
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	3.1786051310169685
OPENEYE_Name	methyl ~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccc(cc3)C(F)(F)F)NC(=O)OC
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccc(cc1)C(F)(F)F)NC(=O)OC
InChI	1/C24H26F3N5O3/c1-16-19(4-3-9-29-16)21(15-28)31-10-12-32(13-11-31)22(33)14-20(30-23(34)35-2)17-5-7-18(8-6-17)24(25,26)27/h3-9,20-21H,10-14H2,1-2H3,(H,30,34)/f/h30H
InChI_3D	1S/C24H26F3N5O3/c1-16-19(4-3-9-29-16)21(15-28)31-10-12-32(13-11-31)22(33)14-20(30-23(34)35-2)17-5-7-18(8-6-17)24(25,26)27/h3-9,20-21H,10-14H2,1-2H3,(H,30,34)/t20-,21-/m1/s1
AuxInfo	1/1/N:19,20,2,3,4,5,6,7,8,17,18,15,16,21,1,12,9,10,11,23,22,13,14,24,33,34,35,25,26,29,28,27,30,31,32/E:(5,6)(7,8)(10,11)(12,13)(25,26,27)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s4d5;s6d7;s3;d11;;;;;s15;s16;s12;;s13;s1s11;s9s21;s10;t1;d8s12;s13s15s16;s17s18s22;s14s23;d13;d14;s14s20;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s29;/rC:1.2315,-.8691,0;-.8675,.4975,0;;8.8092,-2.5318,0;7.3053,-3.3971,0;9.3105,-3.403,0;7.8067,-4.2683,0;-.8675,1.5027,0;7.8091,-2.5332,0;8.8118,-4.2757,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;6.9388,.7156,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;6.9413,2.4477,0;6.0696,-1.5151,0;1.7328,-.0038,0;6.9363,-1.0164,0;9.3105,-5.1425,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.4376,-.1497,0;5.2014,-3.0139,0;7.9388,.7142,0;6.4401,1.5824,0;10.1773,-4.6437,0;8.4438,-5.6412,0;9.8093,-6.0092,0;-1.3001,.2469,0;0,-.5,0;9.0592,-2.0988,0;6.8053,-3.3956,0;9.8105,-3.4023,0;7.5548,-4.7003,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.5087,2.6983,0;7.374,2.1971,0;7.192,2.8803,0;5.8202,-1.0818,0;6.3189,-1.9485,0;1.9834,.4289,0;7.3697,-.767,0;5.9376,-.1489,0;
Duplicates	CHEMBL103393_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103393_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103393_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103393_s0.sdf