CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190406_p0 (2532624)

Formula C₁₇H₁₆FN₃S

MW 313.39

InChIKey URKSHHFIKAUDLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.6823

PSA 49.3

MR 90.683

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.79951

PM7_Total_Energy_ev -3502.33167

PM7_Electronic_Energy_ev -26116.62865

PM7_Dipole_Debye 4.25083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 308.32

PM7_COSMO_Volue_cubic_ang 371.38

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.486602657307596

OPENEYE_Name (5~{R})-3-(2-fluorophenyl)-5-methyl-2-(3-thienylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole

SMILES c1ccc(c(c1)c2c3c(nn2Cc4ccsc4)CN(C3)C)F

Canonical_SMILES CN1Cc2c(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

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

AuxInfo 1/0/N:16,1,2,3,4,5,6,17,14,15,7,10,8,9,11,13,12,21,18,20,19,22/rA:38cCCCCCCCCCCCCCCCCCNNNFSHHHHHHHHHHHHHHHH/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;/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;4.084,-.0256,0;-.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;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;

Duplicates CHEMBL5190406_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p0.sdf

Formula	C₁₇H₁₆FN₃S
MW	313.39
InChIKey	URKSHHFIKAUDLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.6823
PSA	49.3
MR	90.683
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.79951
PM7_Total_Energy_ev	-3502.33167
PM7_Electronic_Energy_ev	-26116.62865
PM7_Dipole_Debye	4.25083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	308.32
PM7_COSMO_Volue_cubic_ang	371.38
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.486602657307596
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-5-methyl-2-(3-thienylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILES	c1ccc(c(c1)c2c3c(nn2Cc4ccsc4)CN(C3)C)F
Canonical_SMILES	CN1Cc2c(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
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
AuxInfo	1/0/N:16,1,2,3,4,5,6,17,14,15,7,10,8,9,11,13,12,21,18,20,19,22/rA:38cCCCCCCCCCCCCCCCCCNNNFSHHHHHHHHHHHHHHHH/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;/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;4.084,-.0256,0;-.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;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;
Duplicates	CHEMBL5190406_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190406_p0.sdf