CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189494_p0 (2531578)

Formula C₂₁H₁₉F₃N₄

MW 384.41

InChIKey JLBPNLXFYAARQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.42038

PSA 67.63

MR 101.683

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.85292

PM7_Total_Energy_ev -4977.21134

PM7_Electronic_Energy_ev -38526.31591

PM7_Dipole_Debye 6.53644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -1.566

PM7_COSMO_Area_square_ang 378.03

PM7_COSMO_Volue_cubic_ang 455.45

PM7_Electron_Affinity_ev 1.566

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -5.422

PM7_Electronigativity_ev 5.422

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.8119922199170126

OPENEYE_Name 4-[5-[4-(aminomethyl)-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]-2-(trifluoromethyl)benzonitrile

SMILES C(#N)c1ccc(cc1C(F)(F)F)c2c(ncn2C)c3c(cc(cc3C)CN)C

Canonical_SMILES NCc1cc(C)c(c(c1)C)c1ncn(c1c1ccc(c(c1)C(F)(F)F)C#N)C

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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHHHHHHHH/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;/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;-2.8109,-3.8354,0;-3.3462,3.7671,0;-5.7833,2.72,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-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;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-3.9002,-4.5859,0;-3.2025,-5.099,0;

Duplicates CHEMBL5189494_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p0.sdf

Formula	C₂₁H₁₉F₃N₄
MW	384.41
InChIKey	JLBPNLXFYAARQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.42038
PSA	67.63
MR	101.683
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.85292
PM7_Total_Energy_ev	-4977.21134
PM7_Electronic_Energy_ev	-38526.31591
PM7_Dipole_Debye	6.53644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-1.566
PM7_COSMO_Area_square_ang	378.03
PM7_COSMO_Volue_cubic_ang	455.45
PM7_Electron_Affinity_ev	1.566
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-5.422
PM7_Electronigativity_ev	5.422
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.8119922199170126
OPENEYE_Name	4-[5-[4-(aminomethyl)-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)c2c(ncn2C)c3c(cc(cc3C)CN)C
Canonical_SMILES	NCc1cc(C)c(c(c1)C)c1ncn(c1c1ccc(c(c1)C(F)(F)F)C#N)C
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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHHHHHHHH/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;/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;-2.8109,-3.8354,0;-3.3462,3.7671,0;-5.7833,2.72,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-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;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-3.9002,-4.5859,0;-3.2025,-5.099,0;
Duplicates	CHEMBL5189494_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189494_p0.sdf