CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103636_s0 (3749)

Formula C₂₂H₂₃F₃N₄O

MW 416.45

InChIKey DJVGGWBBBINHRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.71088

PSA 60.23

MR 113.567

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.2664

PM7_Total_Energy_ev -5449.30343

PM7_Electronic_Energy_ev -42834.23669

PM7_Dipole_Debye 3.03264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 415.22

PM7_COSMO_Volue_cubic_ang 489.91

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 2.930790065366843

OPENEYE_Name (2~{S})-2-(2-methyl-3-pyridyl)-2-[4-[(3~{S})-4,4,4-trifluoro-3-phenyl-butanoyl]piperazin-1-yl]acetonitrile

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)C(F)(F)F

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](C(F)(F)F)c1ccccc1

InChI 1/C22H23F3N4O/c1-16-18(8-5-9-27-16)20(15-26)28-10-12-29(13-11-28)21(30)14-19(22(23,24)25)17-6-3-2-4-7-17/h2-9,19-20H,10-14H2,1H3

InChI_3D 1S/C22H23F3N4O/c1-16-18(8-5-9-27-16)20(15-26)28-10-12-29(13-11-28)21(30)14-19(22(23,24)25)17-6-3-2-4-7-17/h2-9,19-20H,10-14H2,1H3/t19-,20+/m0/s1

AuxInfo 1/0/N:18,2,3,4,5,6,7,8,9,16,17,14,15,19,1,12,10,11,21,20,13,22,28,29,30,23,24,26,25,27/E:(3,4)(6,7)(10,11)(12,13)(23,24,25)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s14;s15;s12;s13;s1s11;s10s19;s21;t1;d9s12;s13s14s15;s16s17s20;d13;s22;s22;s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:1.2315,-.8691,0;9.6093,-4.3953,0;9.1131,-3.5271,0;9.1105,-5.2621,0;-.8675,.4975,0;8.1079,-3.5256,0;8.1053,-5.2606,0;;-.8675,1.5027,0;7.5989,-4.3924,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;4.8489,-4.3884,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.7185,-1.8911,0;4.8503,-3.3884,0;4.8474,-5.3884,0;3.8489,-4.3869,0;10.1093,-4.396,0;9.3643,-3.0948,0;9.3605,-5.6951,0;-1.3001,.2469,0;7.8598,-3.0915,0;7.856,-5.694,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.3503,-3.3891,0;6.3503,-3.3906,0;1.9834,.4289,0;5.8482,-4.8898,0;

Duplicates CHEMBL103636_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103636_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103636_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103636_s0.sdf

Formula	C₂₂H₂₃F₃N₄O
MW	416.45
InChIKey	DJVGGWBBBINHRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.71088
PSA	60.23
MR	113.567
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.2664
PM7_Total_Energy_ev	-5449.30343
PM7_Electronic_Energy_ev	-42834.23669
PM7_Dipole_Debye	3.03264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	415.22
PM7_COSMO_Volue_cubic_ang	489.91
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	2.930790065366843
OPENEYE_Name	(2~{S})-2-(2-methyl-3-pyridyl)-2-[4-[(3~{S})-4,4,4-trifluoro-3-phenyl-butanoyl]piperazin-1-yl]acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)C(F)(F)F
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](C(F)(F)F)c1ccccc1
InChI	1/C22H23F3N4O/c1-16-18(8-5-9-27-16)20(15-26)28-10-12-29(13-11-28)21(30)14-19(22(23,24)25)17-6-3-2-4-7-17/h2-9,19-20H,10-14H2,1H3
InChI_3D	1S/C22H23F3N4O/c1-16-18(8-5-9-27-16)20(15-26)28-10-12-29(13-11-28)21(30)14-19(22(23,24)25)17-6-3-2-4-7-17/h2-9,19-20H,10-14H2,1H3/t19-,20+/m0/s1
AuxInfo	1/0/N:18,2,3,4,5,6,7,8,9,16,17,14,15,19,1,12,10,11,21,20,13,22,28,29,30,23,24,26,25,27/E:(3,4)(6,7)(10,11)(12,13)(23,24,25)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s14;s15;s12;s13;s1s11;s10s19;s21;t1;d9s12;s13s14s15;s16s17s20;d13;s22;s22;s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:1.2315,-.8691,0;9.6093,-4.3953,0;9.1131,-3.5271,0;9.1105,-5.2621,0;-.8675,.4975,0;8.1079,-3.5256,0;8.1053,-5.2606,0;;-.8675,1.5027,0;7.5989,-4.3924,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;4.8489,-4.3884,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.7185,-1.8911,0;4.8503,-3.3884,0;4.8474,-5.3884,0;3.8489,-4.3869,0;10.1093,-4.396,0;9.3643,-3.0948,0;9.3605,-5.6951,0;-1.3001,.2469,0;7.8598,-3.0915,0;7.856,-5.694,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.3503,-3.3891,0;6.3503,-3.3906,0;1.9834,.4289,0;5.8482,-4.8898,0;
Duplicates	CHEMBL103636_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103636_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103636_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103636_s0.sdf