CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188539_p0 (2530524)

Formula C₁₉H₁₇FN₂O₂S

MW 356.42

InChIKey UNCWPHRFHQGGLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.4133

PSA 50.69

MR 97.101

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.31751

PM7_Total_Energy_ev -4166.20632

PM7_Electronic_Energy_ev -32675.14137

PM7_Dipole_Debye 4.81897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 333.74

PM7_COSMO_Volue_cubic_ang 398.77

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.740699768257547

OPENEYE_Name (5~{S})-2-(benzenesulfonyl)-1-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[2,3-c]pyrrole

SMILES c1ccc(cc1)S(=O)(=O)c2cc3c(n2c4ccccc4F)CN(C3)C

Canonical_SMILES CN1Cc2c(C1)n(c(c2)S(=O)(=O)c1ccccc1)c1ccccc1F

InChI 1/C19H17FN2O2S/c1-21-12-14-11-19(25(23,24)15-7-3-2-4-8-15)22(18(14)13-21)17-10-6-5-9-16(17)20/h2-11H,12-13H2,1H3

InChI_3D 1S/C19H17FN2O2S/c1-21-12-14-11-19(25(23,24)15-7-3-2-4-8-15)22(18(14)13-21)17-10-6-5-9-16(17)20/h2-11H,12-13H2,1H3

AuxInfo 1/0/N:19,1,4,5,3,2,8,9,7,6,10,17,18,11,14,13,12,15,16,24,21,20,22,23,25/E:(3,4)(7,8)(23,24)/CRV:25.6/rA:42cCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;d6;d7s12;d8s9;d11;d10;s11;s15;;s12s15s16;s17s18s19;;;s13;s14s16d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;/rC:4.6056,.7906,0;1.8492,4.4439,0;1.1863,5.1927,0;4.1038,-.0744,0;4.1125,1.6606,0;1.5377,3.4937,0;.2019,4.9891,0;3.0986,-.0693,0;3.1073,1.6656,0;;-.9547,.3157,0;.5533,3.2901,0;-.1196,4.0368,0;2.5953,.8007,0;-.9502,1.3158,0;.5953,.8107,0;-1.9073,.0111,0;-1.8999,1.6292,0;-3.4915,.8274,0;.0083,1.6271,0;-2.4915,.8228,0;1.5903,-.1943,0;1.6003,1.8057,0;-1.0989,3.8342,0;1.5953,.8057,0;5.1056,.7881,0;2.3388,4.5452,0;1.3441,5.6671,0;4.3523,-.5083,0;4.3653,2.092,0;1.8707,3.1207,0;-.1295,5.3635,0;2.8477,-.5018,0;2.8608,2.1006,0;.1521,-.4763,0;-1.706,-.4466,0;-2.3414,-.2369,0;-2.3318,1.8812,0;-1.6944,2.085,0;-3.4938,.3274,0;-3.4892,1.3273,0;-3.9915,.8296,0;

Duplicates CHEMBL5188539_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p0.sdf

Formula	C₁₉H₁₇FN₂O₂S
MW	356.42
InChIKey	UNCWPHRFHQGGLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.4133
PSA	50.69
MR	97.101
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.31751
PM7_Total_Energy_ev	-4166.20632
PM7_Electronic_Energy_ev	-32675.14137
PM7_Dipole_Debye	4.81897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	333.74
PM7_COSMO_Volue_cubic_ang	398.77
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.740699768257547
OPENEYE_Name	(5~{S})-2-(benzenesulfonyl)-1-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[2,3-c]pyrrole
SMILES	c1ccc(cc1)S(=O)(=O)c2cc3c(n2c4ccccc4F)CN(C3)C
Canonical_SMILES	CN1Cc2c(C1)n(c(c2)S(=O)(=O)c1ccccc1)c1ccccc1F
InChI	1/C19H17FN2O2S/c1-21-12-14-11-19(25(23,24)15-7-3-2-4-8-15)22(18(14)13-21)17-10-6-5-9-16(17)20/h2-11H,12-13H2,1H3
InChI_3D	1S/C19H17FN2O2S/c1-21-12-14-11-19(25(23,24)15-7-3-2-4-8-15)22(18(14)13-21)17-10-6-5-9-16(17)20/h2-11H,12-13H2,1H3
AuxInfo	1/0/N:19,1,4,5,3,2,8,9,7,6,10,17,18,11,14,13,12,15,16,24,21,20,22,23,25/E:(3,4)(7,8)(23,24)/CRV:25.6/rA:42cCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;d6;d7s12;d8s9;d11;d10;s11;s15;;s12s15s16;s17s18s19;;;s13;s14s16d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;/rC:4.6056,.7906,0;1.8492,4.4439,0;1.1863,5.1927,0;4.1038,-.0744,0;4.1125,1.6606,0;1.5377,3.4937,0;.2019,4.9891,0;3.0986,-.0693,0;3.1073,1.6656,0;;-.9547,.3157,0;.5533,3.2901,0;-.1196,4.0368,0;2.5953,.8007,0;-.9502,1.3158,0;.5953,.8107,0;-1.9073,.0111,0;-1.8999,1.6292,0;-3.4915,.8274,0;.0083,1.6271,0;-2.4915,.8228,0;1.5903,-.1943,0;1.6003,1.8057,0;-1.0989,3.8342,0;1.5953,.8057,0;5.1056,.7881,0;2.3388,4.5452,0;1.3441,5.6671,0;4.3523,-.5083,0;4.3653,2.092,0;1.8707,3.1207,0;-.1295,5.3635,0;2.8477,-.5018,0;2.8608,2.1006,0;.1521,-.4763,0;-1.706,-.4466,0;-2.3414,-.2369,0;-2.3318,1.8812,0;-1.6944,2.085,0;-3.4938,.3274,0;-3.4892,1.3273,0;-3.9915,.8296,0;
Duplicates	CHEMBL5188539_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p0.sdf