CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108434_s0_p7 (9023)

Formula C₁₆H₁₇F₄N₂OS

MW 361.38

InChIKey BOGDGZBEROWVBB-JQHRLTQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.567

PSA 74.69

MR 87.7581

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.77217

PM7_Total_Energy_ev -4896.11559

PM7_Electronic_Energy_ev -33696.00157

PM7_Dipole_Debye 11.43719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.966

PM7_LUMO_Energy_ev -5.056

PM7_COSMO_Area_square_ang 325.58

PM7_COSMO_Volue_cubic_ang 386.14

PM7_Electron_Affinity_ev 5.056

PM7_Ionization_Energy_ev 11.966

PM7_Energy_Gap_ev 6.91

PM7_Global_Hardness_ev 3.455

PM7_Global_Softness_ev 0.2894356005788712

PM7_Chemical_Potential_ev -8.511

PM7_Electronigativity_ev 8.511

PM7_Back_Donation_Energy_ev -0.86375

PM7_Electrophilicity_ev 10.48294081041968

OPENEYE_Name 5-fluoro-2-methyl-3-[[(2~{S})-2-(trifluoromethyl)tetrahydrofuran-2-yl]sulfanylmethyl]quinolin-1-ium-4-amine

SMILES c1cc2c(c(c(c([nH+]2)C)CSC3(CCCO3)C(F)(F)F)N)c(c1)F

Canonical_SMILES Fc1cccc2c1c(N)c(c([nH+]2)C)CS[C@@]1(CCCO1)C(F)(F)F

InChI 1/C16H16F4N2OS/c1-9-10(8-24-15(16(18,19)20)6-3-7-23-15)14(21)13-11(17)4-2-5-12(13)22-9/h2,4-5H,3,6-8H2,1H3,(H2,21,22)/p+1/fC16H17F4N2OS/h22H,21H2/q+1

InChI_3D 1S/C16H16F4N2OS/c1-9-10(8-24-15(16(18,19)20)6-3-7-23-15)14(21)13-11(17)4-2-5-12(13)22-9/h2,4-5H,3,6-8H2,1H3,(H2,21,22)/p+1/t15-/m0/s1

AuxInfo 1/1/N:14,1,10,3,2,11,12,15,9,5,8,6,4,7,13,16,20,21,22,23,18,17,19,24/E:(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+NOFFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;;s10;s10;s11;s9;s5;s13;s6d9;s7;s12s13;s8;s16;s16;s16;s13s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s18;s18;s17;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;8.1262,-1.0966,0;7.1306,-.9881,0;8.3278,-2.0761,0;6.7175,-1.9005,0;4.3535,1.4968,0;4.3437,-.5122,0;5.6819,-3.3112,0;2.6125,1.5125,0;2.5941,-2.2553,0;7.4612,-2.5759,0;.8718,-1.4993,0;6.488,-3.903,0;4.8758,-2.7194,0;5.0901,-4.1173,0;5.2069,-1.017,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;8.1286,-.5966,0;8.6238,-1.0472,0;6.656,-.831,0;7.2369,-.4995,0;8.804,-1.9237,0;8.53,-2.5333,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0258,-2.5077,0;2.1597,-2.5029,0;2.614,2.0125,0;

Duplicates CHEMBL108434_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108434_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108434_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108434_s0_p7.sdf

Formula	C₁₆H₁₇F₄N₂OS
MW	361.38
InChIKey	BOGDGZBEROWVBB-JQHRLTQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.567
PSA	74.69
MR	87.7581
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.77217
PM7_Total_Energy_ev	-4896.11559
PM7_Electronic_Energy_ev	-33696.00157
PM7_Dipole_Debye	11.43719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.966
PM7_LUMO_Energy_ev	-5.056
PM7_COSMO_Area_square_ang	325.58
PM7_COSMO_Volue_cubic_ang	386.14
PM7_Electron_Affinity_ev	5.056
PM7_Ionization_Energy_ev	11.966
PM7_Energy_Gap_ev	6.91
PM7_Global_Hardness_ev	3.455
PM7_Global_Softness_ev	0.2894356005788712
PM7_Chemical_Potential_ev	-8.511
PM7_Electronigativity_ev	8.511
PM7_Back_Donation_Energy_ev	-0.86375
PM7_Electrophilicity_ev	10.48294081041968
OPENEYE_Name	5-fluoro-2-methyl-3-[[(2~{S})-2-(trifluoromethyl)tetrahydrofuran-2-yl]sulfanylmethyl]quinolin-1-ium-4-amine
SMILES	c1cc2c(c(c(c([nH+]2)C)CSC3(CCCO3)C(F)(F)F)N)c(c1)F
Canonical_SMILES	Fc1cccc2c1c(N)c(c([nH+]2)C)CS[C@@]1(CCCO1)C(F)(F)F
InChI	1/C16H16F4N2OS/c1-9-10(8-24-15(16(18,19)20)6-3-7-23-15)14(21)13-11(17)4-2-5-12(13)22-9/h2,4-5H,3,6-8H2,1H3,(H2,21,22)/p+1/fC16H17F4N2OS/h22H,21H2/q+1
InChI_3D	1S/C16H16F4N2OS/c1-9-10(8-24-15(16(18,19)20)6-3-7-23-15)14(21)13-11(17)4-2-5-12(13)22-9/h2,4-5H,3,6-8H2,1H3,(H2,21,22)/p+1/t15-/m0/s1
AuxInfo	1/1/N:14,1,10,3,2,11,12,15,9,5,8,6,4,7,13,16,20,21,22,23,18,17,19,24/E:(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+NOFFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s4d5;d3s4;s5;;s10;s10;s11;s9;s5;s13;s6d9;s7;s12s13;s8;s16;s16;s16;s13s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s18;s18;s17;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;8.1262,-1.0966,0;7.1306,-.9881,0;8.3278,-2.0761,0;6.7175,-1.9005,0;4.3535,1.4968,0;4.3437,-.5122,0;5.6819,-3.3112,0;2.6125,1.5125,0;2.5941,-2.2553,0;7.4612,-2.5759,0;.8718,-1.4993,0;6.488,-3.903,0;4.8758,-2.7194,0;5.0901,-4.1173,0;5.2069,-1.017,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;8.1286,-.5966,0;8.6238,-1.0472,0;6.656,-.831,0;7.2369,-.4995,0;8.804,-1.9237,0;8.53,-2.5333,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0258,-2.5077,0;2.1597,-2.5029,0;2.614,2.0125,0;
Duplicates	CHEMBL108434_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108434_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108434_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108434_s0_p7.sdf