CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190406_p7 (2532625)

Formula C₁₇H₁₇FN₃S

MW 314.4

InChIKey URKSHHFIKAUDLA-FEFGDREYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.8965

PSA 50.5

MR 91.6457

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.75687

PM7_Total_Energy_ev -3509.77447

PM7_Electronic_Energy_ev -26440.47103

PM7_Dipole_Debye 12.65803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -3.714

PM7_COSMO_Area_square_ang 312.26

PM7_COSMO_Volue_cubic_ang 375.05

PM7_Electron_Affinity_ev 3.714

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -7.478

PM7_Electronigativity_ev 7.478

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 7.428332093517534

OPENEYE_Name (5~{R})-3-(2-fluorophenyl)-5-methyl-2-(3-thienylmethyl)-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium

SMILES c1ccc(c(c1)c2c3c(nn2Cc4ccsc4)C[NH+](C3)C)F

Canonical_SMILES C[N@H+]1Cc2c(C1)c(n(n2)Cc1ccsc1)c1ccccc1F

InChI 1/C17H16FN3S/c1-20-9-14-16(10-20)19-21(8-12-6-7-22-11-12)17(14)13-4-2-3-5-15(13)18/h2-7,11H,8-10H2,1H3/p+1/fC17H17FN3S/h20H/q+1

InChI_3D 1S/C17H16FN3S/c1-20-9-14-16(10-20)19-21(8-12-6-7-22-11-12)17(14)13-4-2-3-5-15(13)18/h2-7,11H,8-10H2,1H3/p+1

AuxInfo 1/1/N:16,1,2,3,4,5,6,17,14,15,7,10,8,9,11,13,12,21,18,20,19,22/F:m/rA:39cCCCCCCCCCCCCCCCCCNNN+FSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;;s5d7;d4s8;s8d9;s9;s9;s13;;s10;d13;s12s17s18;s14s15s16;s11;s6s7;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;/rC:-.9844,2.9275,0;-.312,3.6678,0;-.685,1.9733,0;.6697,3.4517,0;-2.5957,-.7848,0;-3.5431,-.4649,0;-2.5794,.837,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;1.9557,2.2804,0;-3.5377,.5354,0;-1.4727,3.0349,0;-.4638,4.1442,0;-1.0227,1.6046,0;1.0058,3.8218,0;-2.4461,-1.2619,0;-3.9501,-.7554,0;-2.42,1.3109,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;

Duplicates CHEMBL5190406_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p7.sdf

Formula	C₁₇H₁₇FN₃S
MW	314.4
InChIKey	URKSHHFIKAUDLA-FEFGDREYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.8965
PSA	50.5
MR	91.6457
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.75687
PM7_Total_Energy_ev	-3509.77447
PM7_Electronic_Energy_ev	-26440.47103
PM7_Dipole_Debye	12.65803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-3.714
PM7_COSMO_Area_square_ang	312.26
PM7_COSMO_Volue_cubic_ang	375.05
PM7_Electron_Affinity_ev	3.714
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-7.478
PM7_Electronigativity_ev	7.478
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	7.428332093517534
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-5-methyl-2-(3-thienylmethyl)-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4ccsc4)C[NH+](C3)C)F
Canonical_SMILES	C[N@H+]1Cc2c(C1)c(n(n2)Cc1ccsc1)c1ccccc1F
InChI	1/C17H16FN3S/c1-20-9-14-16(10-20)19-21(8-12-6-7-22-11-12)17(14)13-4-2-3-5-15(13)18/h2-7,11H,8-10H2,1H3/p+1/fC17H17FN3S/h20H/q+1
InChI_3D	1S/C17H16FN3S/c1-20-9-14-16(10-20)19-21(8-12-6-7-22-11-12)17(14)13-4-2-3-5-15(13)18/h2-7,11H,8-10H2,1H3/p+1
AuxInfo	1/1/N:16,1,2,3,4,5,6,17,14,15,7,10,8,9,11,13,12,21,18,20,19,22/F:m/rA:39cCCCCCCCCCCCCCCCCCNNN+FSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;;s5d7;d4s8;s8d9;s9;s9;s13;;s10;d13;s12s17s18;s14s15s16;s11;s6s7;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s17;s20;/rC:-.9844,2.9275,0;-.312,3.6678,0;-.685,1.9733,0;.6697,3.4517,0;-2.5957,-.7848,0;-3.5431,-.4649,0;-2.5794,.837,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;.979,2.4953,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.3786,-1.1981,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;1.9557,2.2804,0;-3.5377,.5354,0;-1.4727,3.0349,0;-.4638,4.1442,0;-1.0227,1.6046,0;1.0058,3.8218,0;-2.4461,-1.2619,0;-3.9501,-.7554,0;-2.42,1.3109,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;3.4572,.3121,0;
Duplicates	CHEMBL5190406_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p7.sdf