CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188270_p7 (2530238)

Formula C₁₆H₁₆F₃N₂

MW 293.32

InChIKey XANTUXCZEHFYSH-SGKVOZQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 3.05

PSA 21.54

MR 79.5364

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.084

PM7_Total_Energy_ev -3944.10608

PM7_Electronic_Energy_ev -25819.49632

PM7_Dipole_Debye 18.39961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.32

PM7_LUMO_Energy_ev -3.986

PM7_COSMO_Area_square_ang 302.27

PM7_COSMO_Volue_cubic_ang 334.64

PM7_Electron_Affinity_ev 3.986

PM7_Ionization_Energy_ev 11.32

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -7.653

PM7_Electronigativity_ev 7.653

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 7.985875238614671

OPENEYE_Name methyl-[[9-(2,2,2-trifluoroethyl)carbazol-3-yl]methyl]ammonium

SMILES c1ccc2c(c1)c3cc(ccc3n2CC(F)(F)F)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc2c(c1)c1ccccc1n2CC(F)(F)F

InChI 1/C16H15F3N2/c1-20-9-11-6-7-15-13(8-11)12-4-2-3-5-14(12)21(15)10-16(17,18)19/h2-8,20H,9-10H2,1H3/p+1/fC16H16F3N2/h20H/q+1

InChI_3D 1S/C16H15F3N2/c1-20-9-11-6-7-15-13(8-11)12-4-2-3-5-14(12)21(15)10-16(17,18)19/h2-8,20H,9-10H2,1H3/p+1

AuxInfo 1/1/N:13,1,2,3,5,4,6,7,14,15,10,8,9,11,12,16,19,20,21,18,17/E:(17,18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNN+FFFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;s10;;s15;s11s12s15;s13s14;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s18;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;6.6096,-3.2342,0;5.2851,-1.7356,0;2.4652,2.122,0;2.4638,3.122,0;2.4666,1.122,0;5.9474,-2.4849,0;1.4638,3.1206,0;3.4638,3.1234,0;2.4625,4.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;6.235,-3.5653,0;6.9843,-2.9031,0;6.9407,-3.6088,0;4.9105,-2.0667,0;5.6598,-1.4045,0;2.9652,2.1227,0;1.9652,2.1213,0;6.322,-2.1538,0;5.5727,-2.816,0;

Duplicates CHEMBL5188270_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p7.sdf

Formula	C₁₆H₁₆F₃N₂
MW	293.32
InChIKey	XANTUXCZEHFYSH-SGKVOZQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	3.05
PSA	21.54
MR	79.5364
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.084
PM7_Total_Energy_ev	-3944.10608
PM7_Electronic_Energy_ev	-25819.49632
PM7_Dipole_Debye	18.39961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.32
PM7_LUMO_Energy_ev	-3.986
PM7_COSMO_Area_square_ang	302.27
PM7_COSMO_Volue_cubic_ang	334.64
PM7_Electron_Affinity_ev	3.986
PM7_Ionization_Energy_ev	11.32
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-7.653
PM7_Electronigativity_ev	7.653
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	7.985875238614671
OPENEYE_Name	methyl-[[9-(2,2,2-trifluoroethyl)carbazol-3-yl]methyl]ammonium
SMILES	c1ccc2c(c1)c3cc(ccc3n2CC(F)(F)F)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc2c(c1)c1ccccc1n2CC(F)(F)F
InChI	1/C16H15F3N2/c1-20-9-11-6-7-15-13(8-11)12-4-2-3-5-14(12)21(15)10-16(17,18)19/h2-8,20H,9-10H2,1H3/p+1/fC16H16F3N2/h20H/q+1
InChI_3D	1S/C16H15F3N2/c1-20-9-11-6-7-15-13(8-11)12-4-2-3-5-14(12)21(15)10-16(17,18)19/h2-8,20H,9-10H2,1H3/p+1
AuxInfo	1/1/N:13,1,2,3,5,4,6,7,14,15,10,8,9,11,12,16,19,20,21,18,17/E:(17,18,19)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNN+FFFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;;s10;;s15;s11s12s15;s13s14;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s18;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;6.6096,-3.2342,0;5.2851,-1.7356,0;2.4652,2.122,0;2.4638,3.122,0;2.4666,1.122,0;5.9474,-2.4849,0;1.4638,3.1206,0;3.4638,3.1234,0;2.4625,4.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;6.235,-3.5653,0;6.9843,-2.9031,0;6.9407,-3.6088,0;4.9105,-2.0667,0;5.6598,-1.4045,0;2.9652,2.1227,0;1.9652,2.1213,0;6.322,-2.1538,0;5.5727,-2.816,0;
Duplicates	CHEMBL5188270_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p7.sdf