CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108696_p7 (9316)

Formula C₂₀H₁₇F₄N₂OS

MW 409.43

InChIKey VPRFBYAXJXJEIV-DJURQXGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.4432

PSA 82.53

MR 104.203

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.4485

PM7_Total_Energy_ev -5386.85796

PM7_Electronic_Energy_ev -39329.77119

PM7_Dipole_Debye 16.41989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.78

PM7_LUMO_Energy_ev -5.129

PM7_COSMO_Area_square_ang 372.92

PM7_COSMO_Volue_cubic_ang 447.22

PM7_Electron_Affinity_ev 5.129

PM7_Ionization_Energy_ev 11.78

PM7_Energy_Gap_ev 6.651

PM7_Global_Hardness_ev 3.3255

PM7_Global_Softness_ev 0.30070666065253343

PM7_Chemical_Potential_ev -8.4545

PM7_Electronigativity_ev 8.4545

PM7_Back_Donation_Energy_ev -0.831375

PM7_Electrophilicity_ev 10.747041084047511

OPENEYE_Name 1-[3-[(4-amino-5-fluoro-2-methyl-quinolin-1-ium-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoro-ethanone

SMILES c1cc(cc(c1)CSCc2c(c3c(cccc3F)[nH+]c2C)N)C(=O)C(F)(F)F

Canonical_SMILES Cc1[nH+]c2cccc(c2c(c1CSCc1cccc(c1)C(=O)C(F)(F)F)N)F

InChI 1/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)/p+1/fC20H17F4N2OS/h26H,25H2/q+1

InChI_3D 1S/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)/p+1

AuxInfo 1/1/N:17,1,2,4,3,6,5,7,18,19,15,10,9,11,14,12,8,13,16,20,24,25,26,27,22,21,23,28/E:(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NOFFFFSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;;s5d8;s8d11;d6s8;s11;s9;s15;s10;s11;s16;s12d15;s13;d16;s14;s20;s20;s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s22;s22;s21;/rC:7.8013,-3.5393,0;0,1.0089,0;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;.8707,-.4993,0;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;2.5941,-2.2553,0;11.0614,-1.6835,0;.8718,-1.4993,0;9.206,-.1704,0;11.206,-.1845,0;10.213,.8226,0;5.2069,-1.017,0;7.7992,-4.0393,0;-.4338,1.2576,0;9.1003,-3.2941,0;6.4999,-3.2807,0;.8707,2.0185,0;-.4326,-.2506,0;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;3.0258,-2.5077,0;2.1597,-2.5029,0;2.614,2.0125,0;

Duplicates CHEMBL108696_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108696_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108696_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108696_p7.sdf

Formula	C₂₀H₁₇F₄N₂OS
MW	409.43
InChIKey	VPRFBYAXJXJEIV-DJURQXGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.4432
PSA	82.53
MR	104.203
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.4485
PM7_Total_Energy_ev	-5386.85796
PM7_Electronic_Energy_ev	-39329.77119
PM7_Dipole_Debye	16.41989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.78
PM7_LUMO_Energy_ev	-5.129
PM7_COSMO_Area_square_ang	372.92
PM7_COSMO_Volue_cubic_ang	447.22
PM7_Electron_Affinity_ev	5.129
PM7_Ionization_Energy_ev	11.78
PM7_Energy_Gap_ev	6.651
PM7_Global_Hardness_ev	3.3255
PM7_Global_Softness_ev	0.30070666065253343
PM7_Chemical_Potential_ev	-8.4545
PM7_Electronigativity_ev	8.4545
PM7_Back_Donation_Energy_ev	-0.831375
PM7_Electrophilicity_ev	10.747041084047511
OPENEYE_Name	1-[3-[(4-amino-5-fluoro-2-methyl-quinolin-1-ium-3-yl)methylsulfanylmethyl]phenyl]-2,2,2-trifluoro-ethanone
SMILES	c1cc(cc(c1)CSCc2c(c3c(cccc3F)[nH+]c2C)N)C(=O)C(F)(F)F
Canonical_SMILES	Cc1[nH+]c2cccc(c2c(c1CSCc1cccc(c1)C(=O)C(F)(F)F)N)F
InChI	1/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)/p+1/fC20H17F4N2OS/h26H,25H2/q+1
InChI_3D	1S/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)/p+1
AuxInfo	1/1/N:17,1,2,4,3,6,5,7,18,19,15,10,9,11,14,12,8,13,16,20,24,25,26,27,22,21,23,28/E:(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NOFFFFSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;;s5d8;s8d11;d6s8;s11;s9;s15;s10;s11;s16;s12d15;s13;d16;s14;s20;s20;s20;s18s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s22;s22;s21;/rC:7.8013,-3.5393,0;0,1.0089,0;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;.8707,-.4993,0;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;2.5941,-2.2553,0;11.0614,-1.6835,0;.8718,-1.4993,0;9.206,-.1704,0;11.206,-.1845,0;10.213,.8226,0;5.2069,-1.017,0;7.7992,-4.0393,0;-.4338,1.2576,0;9.1003,-3.2941,0;6.4999,-3.2807,0;.8707,2.0185,0;-.4326,-.2506,0;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;3.0258,-2.5077,0;2.1597,-2.5029,0;2.614,2.0125,0;
Duplicates	CHEMBL108696_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108696_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108696_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108696_p7.sdf