CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197558_p0 (2540433)

Formula C₁₈H₁₆FN₃O₂S

MW 357.4

InChIKey FZHWJNSXGXBCCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.8903

PSA 63.58

MR 96.127

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.92992

PM7_Total_Energy_ev -4216.00713

PM7_Electronic_Energy_ev -32156.11661

PM7_Dipole_Debye 2.2256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 342.57

PM7_COSMO_Volue_cubic_ang 397.55

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 2.6792463696775783

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

SMILES c1ccc(cc1)S(=O)(=O)n2c(c3c(n2)CN(C3)C)c4ccccc4F

Canonical_SMILES CN1Cc2c(C1)c(n(n2)S(=O)(=O)c1ccccc1)c1ccccc1F

InChI 1/C18H16FN3O2S/c1-21-11-15-17(12-21)20-22(18(15)14-9-5-6-10-16(14)19)25(23,24)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3

InChI_3D 1S/C18H16FN3O2S/c1-21-11-15-17(12-21)20-22(18(15)14-9-5-6-10-16(14)19)25(23,24)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3

AuxInfo 1/0/N:18,1,4,5,2,3,8,9,6,7,16,17,13,10,11,12,15,14,24,19,21,20,22,23,25/E:(3,4)(7,8)(23,24)/CRV:25.6/rA:41cCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;;d7s10;d8s9;s10d11;s11;s11;s15;;d15;s14s19;s16s17s18;;;s12;s13s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s18;/rC:-4.0102,.0404,0;-1.2089,3.6431,0;-.5365,4.3834,0;-3.504,.9028,0;-3.5215,-.8321,0;-.9095,2.6889,0;.4452,4.1673,0;-2.4988,.8927,0;-2.5163,-.8422,0;.0722,2.4729,0;1.544,.4845,0;.7545,3.2109,0;-1.9999,.0201,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;.5797,-.8148,0;;3.084,-.0206,0;-.9899,1.01,0;-1.01,-.9899,0;1.7312,2.996,0;-.9999,.0101,0;-4.5102,.0454,0;-1.6972,3.7505,0;-.6883,4.8598,0;-3.7502,1.338,0;-3.7764,-1.2622,0;-1.2472,2.3202,0;.7813,4.5374,0;-2.2458,1.3239,0;-2.272,-1.2784,0;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;

Duplicates CHEMBL5197558_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p0.sdf

Formula	C₁₈H₁₆FN₃O₂S
MW	357.4
InChIKey	FZHWJNSXGXBCCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.8903
PSA	63.58
MR	96.127
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.92992
PM7_Total_Energy_ev	-4216.00713
PM7_Electronic_Energy_ev	-32156.11661
PM7_Dipole_Debye	2.2256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	342.57
PM7_COSMO_Volue_cubic_ang	397.55
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	2.6792463696775783
OPENEYE_Name	(5~{R})-2-(benzenesulfonyl)-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILES	c1ccc(cc1)S(=O)(=O)n2c(c3c(n2)CN(C3)C)c4ccccc4F
Canonical_SMILES	CN1Cc2c(C1)c(n(n2)S(=O)(=O)c1ccccc1)c1ccccc1F
InChI	1/C18H16FN3O2S/c1-21-11-15-17(12-21)20-22(18(15)14-9-5-6-10-16(14)19)25(23,24)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChI_3D	1S/C18H16FN3O2S/c1-21-11-15-17(12-21)20-22(18(15)14-9-5-6-10-16(14)19)25(23,24)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
AuxInfo	1/0/N:18,1,4,5,2,3,8,9,6,7,16,17,13,10,11,12,15,14,24,19,21,20,22,23,25/E:(3,4)(7,8)(23,24)/CRV:25.6/rA:41cCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;;d7s10;d8s9;s10d11;s11;s11;s15;;d15;s14s19;s16s17s18;;;s12;s13s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s18;/rC:-4.0102,.0404,0;-1.2089,3.6431,0;-.5365,4.3834,0;-3.504,.9028,0;-3.5215,-.8321,0;-.9095,2.6889,0;.4452,4.1673,0;-2.4988,.8927,0;-2.5163,-.8422,0;.0722,2.4729,0;1.544,.4845,0;.7545,3.2109,0;-1.9999,.0201,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;.5797,-.8148,0;;3.084,-.0206,0;-.9899,1.01,0;-1.01,-.9899,0;1.7312,2.996,0;-.9999,.0101,0;-4.5102,.0454,0;-1.6972,3.7505,0;-.6883,4.8598,0;-3.7502,1.338,0;-3.7764,-1.2622,0;-1.2472,2.3202,0;.7813,4.5374,0;-2.2458,1.3239,0;-2.272,-1.2784,0;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;
Duplicates	CHEMBL5197558_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p0.sdf