CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109152_p7 (9812)

Formula C₂₀H₂₀FN₂OS

MW 355.45

InChIKey XNRMFIZTXQOTGR-PFUZDMMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

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 0

XLogP3 0

XLogP 4.51

logP 4.9008

PSA 82.53

MR 104.012

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.10306

PM7_Total_Energy_ev -4030.40615

PM7_Electronic_Energy_ev -31232.62803

PM7_Dipole_Debye 12.54316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.65

PM7_LUMO_Energy_ev -5.042

PM7_COSMO_Area_square_ang 357.53

PM7_COSMO_Volue_cubic_ang 421.45

PM7_Electron_Affinity_ev 5.042

PM7_Ionization_Energy_ev 11.65

PM7_Energy_Gap_ev 6.608

PM7_Global_Hardness_ev 3.304

PM7_Global_Softness_ev 0.3026634382566586

PM7_Chemical_Potential_ev -8.346

PM7_Electronigativity_ev 8.346

PM7_Back_Donation_Energy_ev -0.826

PM7_Electrophilicity_ev 10.541119249394674

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

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

Canonical_SMILES CC(=O)c1cccc(c1)CSCc1c(C)[nH+]c2c(c1N)c(F)ccc2

InChI 1/C20H19FN2OS/c1-12-16(20(22)19-17(21)7-4-8-18(19)23-12)11-25-10-14-5-3-6-15(9-14)13(2)24/h3-9H,10-11H2,1-2H3,(H2,22,23)/p+1/fC20H20FN2OS/h23H,22H2/q+1

InChI_3D 1S/C20H19FN2OS/c1-12-16(20(22)19-17(21)7-4-8-18(19)23-12)11-25-10-14-5-3-6-15(9-14)13(2)24/h3-9H,10-11H2,1-2H3,(H2,22,23)/p+1

AuxInfo 1/1/N:17,18,1,2,4,3,6,5,7,19,20,15,16,10,9,11,14,12,8,13,24,22,21,23,25/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NOFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;;s5d8;s8d11;d6s8;s11;s9;s15;s16;s10;s11;s12d15;s13;d16;s14;s19s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;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;9.5468,-1.5478,0;4.3535,1.4968,0;10.4092,-2.0539,0;6.0701,-1.5219,0;4.3437,-.5122,0;2.6125,1.5125,0;2.5941,-2.2553,0;9.5538,-.5478,0;.8718,-1.4993,0;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;10.1562,-2.4851,0;10.6623,-1.6227,0;10.8405,-2.307,0;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 CHEMBL109152_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109152_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109152_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109152_p7.sdf

Formula	C₂₀H₂₀FN₂OS
MW	355.45
InChIKey	XNRMFIZTXQOTGR-PFUZDMMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
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	0
XLogP3	0
XLogP	4.51
logP	4.9008
PSA	82.53
MR	104.012
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.10306
PM7_Total_Energy_ev	-4030.40615
PM7_Electronic_Energy_ev	-31232.62803
PM7_Dipole_Debye	12.54316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.65
PM7_LUMO_Energy_ev	-5.042
PM7_COSMO_Area_square_ang	357.53
PM7_COSMO_Volue_cubic_ang	421.45
PM7_Electron_Affinity_ev	5.042
PM7_Ionization_Energy_ev	11.65
PM7_Energy_Gap_ev	6.608
PM7_Global_Hardness_ev	3.304
PM7_Global_Softness_ev	0.3026634382566586
PM7_Chemical_Potential_ev	-8.346
PM7_Electronigativity_ev	8.346
PM7_Back_Donation_Energy_ev	-0.826
PM7_Electrophilicity_ev	10.541119249394674
OPENEYE_Name	1-[3-[(4-amino-5-fluoro-2-methyl-quinolin-1-ium-3-yl)methylsulfanylmethyl]phenyl]ethanone
SMILES	c1cc(cc(c1)CSCc2c(c3c(cccc3F)[nH+]c2C)N)C(=O)C
Canonical_SMILES	CC(=O)c1cccc(c1)CSCc1c(C)[nH+]c2c(c1N)c(F)ccc2
InChI	1/C20H19FN2OS/c1-12-16(20(22)19-17(21)7-4-8-18(19)23-12)11-25-10-14-5-3-6-15(9-14)13(2)24/h3-9H,10-11H2,1-2H3,(H2,22,23)/p+1/fC20H20FN2OS/h23H,22H2/q+1
InChI_3D	1S/C20H19FN2OS/c1-12-16(20(22)19-17(21)7-4-8-18(19)23-12)11-25-10-14-5-3-6-15(9-14)13(2)24/h3-9H,10-11H2,1-2H3,(H2,22,23)/p+1
AuxInfo	1/1/N:17,18,1,2,4,3,6,5,7,19,20,15,16,10,9,11,14,12,8,13,24,22,21,23,25/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NOFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3d7;d4s7;;s5d8;s8d11;d6s8;s11;s9;s15;s16;s10;s11;s12d15;s13;d16;s14;s19s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;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;9.5468,-1.5478,0;4.3535,1.4968,0;10.4092,-2.0539,0;6.0701,-1.5219,0;4.3437,-.5122,0;2.6125,1.5125,0;2.5941,-2.2553,0;9.5538,-.5478,0;.8718,-1.4993,0;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;10.1562,-2.4851,0;10.6623,-1.6227,0;10.8405,-2.307,0;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	CHEMBL109152_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109152_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109152_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109152_p7.sdf