CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101765 (1900)

Formula C₁₉H₁₆F₃N

MW 315.34

InChIKey KTGNQSQIXJRDIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 5.5862

PSA 12.03

MR 87.5497

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.59728

PM7_Total_Energy_ev -4133.0574

PM7_Electronic_Energy_ev -25986.70654

PM7_Dipole_Debye 3.18143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.988

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 339.16

PM7_COSMO_Volue_cubic_ang 368.83

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 7.988

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 2.756845616130392

OPENEYE_Name ~{N}-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalen-2-amine

SMILES c1ccc2cc(ccc2c1)NCCc3cccc(c3)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)CCNc1ccc2c(c1)cccc2)(F)F

InChI 1/C19H16F3N/c20-19(21,22)17-7-3-4-14(12-17)10-11-23-18-9-8-15-5-1-2-6-16(15)13-18/h1-9,12-13,23H,10-11H2

InChI_3D 1S/C19H16F3N/c20-19(21,22)17-7-3-4-14(12-17)10-11-23-18-9-8-15-5-1-2-6-16(15)13-18/h1-9,12-13,23H,10-11H2

AuxInfo 1/0/N:1,2,3,7,4,5,8,6,9,17,18,11,10,14,12,13,15,16,19,21,22,23,20/E:(20,21,22)/rA:39nCCCCCCCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;s17;s15;s16s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s20;/rC:;0,1.0057,0;3.4685,6.0092,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4731,5.0092,0;4.3382,6.5133,0;3.4748,.0022,0;2.6012,1.5124,0;5.2082,5.0122,0;1.7371,0,0;1.7358,1.0057,0;4.3386,4.5081,0;5.2124,6.0174,0;3.4735,1.0079,0;4.3389,3.5081,0;4.3391,2.5081,0;6.0776,6.5189,0;4.3394,1.5081,0;5.5761,7.384,0;6.5791,5.6537,0;6.9428,7.0203,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0347,6.2578,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0405,4.7584,0;4.3358,7.0133,0;3.9078,-.2479,0;2.5999,2.0124,0;5.6409,4.7617,0;4.8389,3.5083,0;3.8389,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;4.7725,1.2583,0;

Duplicates CHEMBL101765

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101765.sdf

Formula	C₁₉H₁₆F₃N
MW	315.34
InChIKey	KTGNQSQIXJRDIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	5.5862
PSA	12.03
MR	87.5497
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.59728
PM7_Total_Energy_ev	-4133.0574
PM7_Electronic_Energy_ev	-25986.70654
PM7_Dipole_Debye	3.18143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.988
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	339.16
PM7_COSMO_Volue_cubic_ang	368.83
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	7.988
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	2.756845616130392
OPENEYE_Name	~{N}-[2-[3-(trifluoromethyl)phenyl]ethyl]naphthalen-2-amine
SMILES	c1ccc2cc(ccc2c1)NCCc3cccc(c3)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)CCNc1ccc2c(c1)cccc2)(F)F
InChI	1/C19H16F3N/c20-19(21,22)17-7-3-4-14(12-17)10-11-23-18-9-8-15-5-1-2-6-16(15)13-18/h1-9,12-13,23H,10-11H2
InChI_3D	1S/C19H16F3N/c20-19(21,22)17-7-3-4-14(12-17)10-11-23-18-9-8-15-5-1-2-6-16(15)13-18/h1-9,12-13,23H,10-11H2
AuxInfo	1/0/N:1,2,3,7,4,5,8,6,9,17,18,11,10,14,12,13,15,16,19,21,22,23,20/E:(20,21,22)/rA:39nCCCCCCCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;s17;s15;s16s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s20;/rC:;0,1.0057,0;3.4685,6.0092,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4731,5.0092,0;4.3382,6.5133,0;3.4748,.0022,0;2.6012,1.5124,0;5.2082,5.0122,0;1.7371,0,0;1.7358,1.0057,0;4.3386,4.5081,0;5.2124,6.0174,0;3.4735,1.0079,0;4.3389,3.5081,0;4.3391,2.5081,0;6.0776,6.5189,0;4.3394,1.5081,0;5.5761,7.384,0;6.5791,5.6537,0;6.9428,7.0203,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0347,6.2578,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0405,4.7584,0;4.3358,7.0133,0;3.9078,-.2479,0;2.5999,2.0124,0;5.6409,4.7617,0;4.8389,3.5083,0;3.8389,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;4.7725,1.2583,0;
Duplicates	CHEMBL101765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101765.sdf