CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108313_p7 (8872)

Formula C₂₀H₁₈F₃N₂O₂

MW 375.37

InChIKey NCYVOMWFZQBIFF-DZBVVSLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.5875

PSA 66.46

MR 97.7386

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.56374

PM7_Total_Energy_ev -5053.00389

PM7_Electronic_Energy_ev -36708.65272

PM7_Dipole_Debye 16.12879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.181

PM7_LUMO_Energy_ev -4.949

PM7_COSMO_Area_square_ang 365.27

PM7_COSMO_Volue_cubic_ang 427.52

PM7_Electron_Affinity_ev 4.949

PM7_Ionization_Energy_ev 12.181

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -8.565

PM7_Electronigativity_ev 8.565

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 10.143698147123894

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

SMILES c1ccc2c(c1)c(c(c([nH+]2)C)COCc3cccc(c3)C(=O)C(F)(F)F)N

Canonical_SMILES Cc1[nH+]c2ccccc2c(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)/p+1/fC20H18F3N2O2/h25H,24H2/q+1

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)/p+1

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:45nCCCCCCCCCCCCCCCCCCCCN+NOOFFFHHHHHHHHHHHHHHHHHH/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;s21;/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;2.614,2.0125,0;

Duplicates CHEMBL108313_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p7.sdf

Formula	C₂₀H₁₈F₃N₂O₂
MW	375.37
InChIKey	NCYVOMWFZQBIFF-DZBVVSLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.5875
PSA	66.46
MR	97.7386
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.56374
PM7_Total_Energy_ev	-5053.00389
PM7_Electronic_Energy_ev	-36708.65272
PM7_Dipole_Debye	16.12879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.181
PM7_LUMO_Energy_ev	-4.949
PM7_COSMO_Area_square_ang	365.27
PM7_COSMO_Volue_cubic_ang	427.52
PM7_Electron_Affinity_ev	4.949
PM7_Ionization_Energy_ev	12.181
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-8.565
PM7_Electronigativity_ev	8.565
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	10.143698147123894
OPENEYE_Name	1-[3-[(4-amino-2-methyl-quinolin-1-ium-3-yl)methoxymethyl]phenyl]-2,2,2-trifluoro-ethanone
SMILES	c1ccc2c(c1)c(c(c([nH+]2)C)COCc3cccc(c3)C(=O)C(F)(F)F)N
Canonical_SMILES	Cc1[nH+]c2ccccc2c(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)/p+1/fC20H18F3N2O2/h25H,24H2/q+1
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)/p+1
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:45nCCCCCCCCCCCCCCCCCCCCN+NOOFFFHHHHHHHHHHHHHHHHHH/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;s21;/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;2.614,2.0125,0;
Duplicates	CHEMBL108313_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108313_p7.sdf