CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188270_p0 (2530237)

Formula C₁₆H₁₅F₃N₂

MW 292.31

InChIKey XANTUXCZEHFYSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.4671

PSA 16.96

MR 78.2787

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.60683

PM7_Total_Energy_ev -3936.88766

PM7_Electronic_Energy_ev -25420.94556

PM7_Dipole_Debye 2.88271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 300.15

PM7_COSMO_Volue_cubic_ang 331.82

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.510215739696856

OPENEYE_Name ~{N}-methyl-1-[9-(2,2,2-trifluoroethyl)carbazol-3-yl]methanamine

SMILES c1ccc2c(c1)c3cc(ccc3n2CC(F)(F)F)CNC

Canonical_SMILES CNCc1ccc2c(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

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

AuxInfo 1/0/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)/rA:36nCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHH/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;/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;5.6296,-3.433,0;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;6.1037,-3.5919,0;5.4707,-3.9071,0;5.1555,-3.2742,0;5.6598,-1.4045,0;4.9105,-2.0667,0;2.9652,2.1227,0;1.9652,2.1213,0;6.4374,-2.3855,0;

Duplicates CHEMBL5188270_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p0.sdf

Formula	C₁₆H₁₅F₃N₂
MW	292.31
InChIKey	XANTUXCZEHFYSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.4671
PSA	16.96
MR	78.2787
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.60683
PM7_Total_Energy_ev	-3936.88766
PM7_Electronic_Energy_ev	-25420.94556
PM7_Dipole_Debye	2.88271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	300.15
PM7_COSMO_Volue_cubic_ang	331.82
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.510215739696856
OPENEYE_Name	~{N}-methyl-1-[9-(2,2,2-trifluoroethyl)carbazol-3-yl]methanamine
SMILES	c1ccc2c(c1)c3cc(ccc3n2CC(F)(F)F)CNC
Canonical_SMILES	CNCc1ccc2c(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
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
AuxInfo	1/0/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)/rA:36nCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHH/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;/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;5.6296,-3.433,0;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;6.1037,-3.5919,0;5.4707,-3.9071,0;5.1555,-3.2742,0;5.6598,-1.4045,0;4.9105,-2.0667,0;2.9652,2.1227,0;1.9652,2.1213,0;6.4374,-2.3855,0;
Duplicates	CHEMBL5188270_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188270_p0.sdf