CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108313_p0 (8871)

Formula C₂₀H₁₇F₃N₂O₂

MW 374.37

InChIKey NCYVOMWFZQBIFF-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

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 3.59

logP 5.1684

PSA 65.21

MR 96.8439

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.13824

PM7_Total_Energy_ev -5045.46467

PM7_Electronic_Energy_ev -36194.9769

PM7_Dipole_Debye 5.40187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 369.55

PM7_COSMO_Volue_cubic_ang 422.06

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 3.480552126742348

OPENEYE_Name 1-[3-[(4-amino-2-methyl-3-quinolyl)methoxymethyl]phenyl]-2,2,2-trifluoro-ethanone

SMILES c1ccc2c(c1)c(c(c(n2)C)COCc3cccc(c3)C(=O)C(F)(F)F)N

Canonical_SMILES Cc1nc2ccccc2c(c1COCc1cccc(c1)C(=O)C(F)(F)F)N

InChI 1/C20H17F3N2O2/c1-12-16(18(24)15-7-2-3-8-17(15)25-12)11-27-10-13-5-4-6-14(9-13)19(26)20(21,22)23/h2-9H,10-11H2,1H3,(H2,24,25)/f/h24H2

InChI_3D 1S/C20H17F3N2O2/c1-12-16(18(24)15-7-2-3-8-17(15)25-12)11-27-10-13-5-4-6-14(9-13)19(26)20(21,22)23/h2-9H,10-11H2,1H3,(H2,24,25)

AuxInfo 1/1/N:17,1,2,3,6,5,4,7,8,18,19,15,11,10,9,12,13,14,16,20,25,26,27,22,21,23,24/E:(21,22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;;d7s9;s9d12;s12;s10;s15;s11;s12;s16;s13d15;s14;d16;s18s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;0,1.0089,0;7.8013,-3.5393,0;.8707,-.4993,0;8.6687,-3.0417,0;6.9336,-3.0319,0;.8707,1.5185,0;7.8095,-1.5342,0;1.7371,0,0;8.6772,-2.0417,0;6.9333,-2.0267,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;10.1989,-1.1774,0;4.3535,1.4968,0;6.0701,-1.5219,0;4.3437,-.5122,0;10.206,-.1774,0;2.6125,1.5125,0;2.5983,-1.5053,0;11.0614,-1.6835,0;5.2069,-1.017,0;9.206,-.1704,0;11.206,-.1845,0;10.213,.8225,0;-.4326,-.2506,0;-.4338,1.2576,0;7.7992,-4.0393,0;.8712,-.9993,0;9.1003,-3.2941,0;6.4999,-3.2807,0;.8707,2.0185,0;7.8138,-1.0342,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0299,-1.7577,0;2.1639,-1.7529,0;

Duplicates CHEMBL108313_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p0.sdf

Formula	C₂₀H₁₇F₃N₂O₂
MW	374.37
InChIKey	NCYVOMWFZQBIFF-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
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	3.59
logP	5.1684
PSA	65.21
MR	96.8439
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.13824
PM7_Total_Energy_ev	-5045.46467
PM7_Electronic_Energy_ev	-36194.9769
PM7_Dipole_Debye	5.40187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	369.55
PM7_COSMO_Volue_cubic_ang	422.06
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	3.480552126742348
OPENEYE_Name	1-[3-[(4-amino-2-methyl-3-quinolyl)methoxymethyl]phenyl]-2,2,2-trifluoro-ethanone
SMILES	c1ccc2c(c1)c(c(c(n2)C)COCc3cccc(c3)C(=O)C(F)(F)F)N
Canonical_SMILES	Cc1nc2ccccc2c(c1COCc1cccc(c1)C(=O)C(F)(F)F)N
InChI	1/C20H17F3N2O2/c1-12-16(18(24)15-7-2-3-8-17(15)25-12)11-27-10-13-5-4-6-14(9-13)19(26)20(21,22)23/h2-9H,10-11H2,1H3,(H2,24,25)/f/h24H2
InChI_3D	1S/C20H17F3N2O2/c1-12-16(18(24)15-7-2-3-8-17(15)25-12)11-27-10-13-5-4-6-14(9-13)19(26)20(21,22)23/h2-9H,10-11H2,1H3,(H2,24,25)
AuxInfo	1/1/N:17,1,2,3,6,5,4,7,8,18,19,15,11,10,9,12,13,14,16,20,25,26,27,22,21,23,24/E:(21,22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5d8;d6s8;;d7s9;s9d12;s12;s10;s15;s11;s12;s16;s13d15;s14;d16;s18s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s22;s22;/rC:;0,1.0089,0;7.8013,-3.5393,0;.8707,-.4993,0;8.6687,-3.0417,0;6.9336,-3.0319,0;.8707,1.5185,0;7.8095,-1.5342,0;1.7371,0,0;8.6772,-2.0417,0;6.9333,-2.0267,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;10.1989,-1.1774,0;4.3535,1.4968,0;6.0701,-1.5219,0;4.3437,-.5122,0;10.206,-.1774,0;2.6125,1.5125,0;2.5983,-1.5053,0;11.0614,-1.6835,0;5.2069,-1.017,0;9.206,-.1704,0;11.206,-.1845,0;10.213,.8225,0;-.4326,-.2506,0;-.4338,1.2576,0;7.7992,-4.0393,0;.8712,-.9993,0;9.1003,-3.2941,0;6.4999,-3.2807,0;.8707,2.0185,0;7.8138,-1.0342,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0299,-1.7577,0;2.1639,-1.7529,0;
Duplicates	CHEMBL108313_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p0.sdf