CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189494_p7 (2531579)

Formula C₂₁H₂₀F₃N₄

MW 385.42

InChIKey JLBPNLXFYAARQM-XQICPYNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.00328

PSA 69.25

MR 102.941

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.80521

PM7_Total_Energy_ev -4984.26738

PM7_Electronic_Energy_ev -39756.51679

PM7_Dipole_Debye 13.03786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.858

PM7_LUMO_Energy_ev -3.925

PM7_COSMO_Area_square_ang 363.65

PM7_COSMO_Volue_cubic_ang 464

PM7_Electron_Affinity_ev 3.925

PM7_Ionization_Energy_ev 11.858

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -7.8915

PM7_Electronigativity_ev 7.8915

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 7.850217099457961

OPENEYE_Name [4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methylammonium

SMILES C(#N)c1ccc(cc1C(F)(F)F)c2c(ncn2C)c3c(cc(cc3C)C[NH3+])C

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)c1n(C)cnc1c1c(C)cc(cc1C)C[NH3+]

InChI 1/C21H19F3N4/c1-12-6-14(9-25)7-13(2)18(12)19-20(28(3)11-27-19)15-4-5-16(10-26)17(8-15)21(22,23)24/h4-8,11H,9,25H2,1-3H3/p+1/fC21H20F3N4/h25H/q+1

InChI_3D 1S/C21H19F3N4/c1-12-6-14(9-25)7-13(2)18(12)19-20(28(3)11-27-19)15-4-5-16(10-26)17(8-15)21(22,23)24/h4-8,11H,9,25H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,3,2,5,6,4,20,1,7,13,14,12,9,8,11,10,15,16,21,26,27,28,25,22,23,24/E:(1,2)(6,7)(12,13)(22,23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+FFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2;s3d4;;s4d8;d5s6;s5d10;d6s10;s10;s9d15;s13;s14;;s12;s11;t1;d7s15;s7s16s19;s20;s21;s21;s21;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s25;s25;/rC:-4.8308,2.4155,0;-3.6675,1.1282,0;-2.7149,.8237,0;-2.1819,2.4749,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8783,2.111,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-3.1365,2.7894,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-3.2552,-4.4396,0;-3.3462,3.7671,0;-5.7833,2.72,0;1.0014,0,0;.5007,1.5426,0;-3.8476,-5.2453,0;-4.324,3.5574,0;-2.3685,3.9768,0;-3.5559,4.7449,0;-4.0379,.7924,0;-2.6101,.3348,0;-1.8099,2.809,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.658,-4.1434,0;-2.8524,-4.7358,0;-4.2504,-4.9491,0;-3.4448,-5.5415,0;-4.1438,-5.6481,0;

Duplicates CHEMBL5189494_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p7.sdf

Formula	C₂₁H₂₀F₃N₄
MW	385.42
InChIKey	JLBPNLXFYAARQM-XQICPYNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.00328
PSA	69.25
MR	102.941
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.80521
PM7_Total_Energy_ev	-4984.26738
PM7_Electronic_Energy_ev	-39756.51679
PM7_Dipole_Debye	13.03786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.858
PM7_LUMO_Energy_ev	-3.925
PM7_COSMO_Area_square_ang	363.65
PM7_COSMO_Volue_cubic_ang	464
PM7_Electron_Affinity_ev	3.925
PM7_Ionization_Energy_ev	11.858
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-7.8915
PM7_Electronigativity_ev	7.8915
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	7.850217099457961
OPENEYE_Name	[4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methylammonium
SMILES	C(#N)c1ccc(cc1C(F)(F)F)c2c(ncn2C)c3c(cc(cc3C)C[NH3+])C
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)c1n(C)cnc1c1c(C)cc(cc1C)C[NH3+]
InChI	1/C21H19F3N4/c1-12-6-14(9-25)7-13(2)18(12)19-20(28(3)11-27-19)15-4-5-16(10-26)17(8-15)21(22,23)24/h4-8,11H,9,25H2,1-3H3/p+1/fC21H20F3N4/h25H/q+1
InChI_3D	1S/C21H19F3N4/c1-12-6-14(9-25)7-13(2)18(12)19-20(28(3)11-27-19)15-4-5-16(10-26)17(8-15)21(22,23)24/h4-8,11H,9,25H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,3,2,5,6,4,20,1,7,13,14,12,9,8,11,10,15,16,21,26,27,28,25,22,23,24/E:(1,2)(6,7)(12,13)(22,23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+FFFHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2;s3d4;;s4d8;d5s6;s5d10;d6s10;s10;s9d15;s13;s14;;s12;s11;t1;d7s15;s7s16s19;s20;s21;s21;s21;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s25;s25;/rC:-4.8308,2.4155,0;-3.6675,1.1282,0;-2.7149,.8237,0;-2.1819,2.4749,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8783,2.111,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-3.1365,2.7894,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-3.2552,-4.4396,0;-3.3462,3.7671,0;-5.7833,2.72,0;1.0014,0,0;.5007,1.5426,0;-3.8476,-5.2453,0;-4.324,3.5574,0;-2.3685,3.9768,0;-3.5559,4.7449,0;-4.0379,.7924,0;-2.6101,.3348,0;-1.8099,2.809,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.658,-4.1434,0;-2.8524,-4.7358,0;-4.2504,-4.9491,0;-3.4448,-5.5415,0;-4.1438,-5.6481,0;
Duplicates	CHEMBL5189494_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p7.sdf