CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188539_p7 (2530525)

Formula C₁₉H₁₈FN₂O₂S

MW 357.42

InChIKey UNCWPHRFHQGGLW-KBSOETIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.6275

PSA 51.89

MR 98.0637

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.87929

PM7_Total_Energy_ev -4173.44689

PM7_Electronic_Energy_ev -33442.15878

PM7_Dipole_Debye 17.41465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.404

PM7_LUMO_Energy_ev -3.951

PM7_COSMO_Area_square_ang 324.6

PM7_COSMO_Volue_cubic_ang 404.87

PM7_Electron_Affinity_ev 3.951

PM7_Ionization_Energy_ev 12.404

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -8.1775

PM7_Electronigativity_ev 8.1775

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 7.910979090263812

OPENEYE_Name (5~{S})-2-(benzenesulfonyl)-1-(2-fluorophenyl)-5-methyl-5,6-dihydro-4~{H}-pyrrolo[2,3-c]pyrrol-5-ium

SMILES c1ccc(cc1)S(=O)(=O)c2cc3c(n2c4ccccc4F)C[NH+](C3)C

Canonical_SMILES C[N@H+]1Cc2c(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/p+1/fC19H18FN2O2S/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:25.6/rA:43cCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHH/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;s21;/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;-3.7973,-.3423,0;.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;-4.1302,.0308,0;-3.4644,-.7154,0;-4.1704,-.6752,0;-2.8615,1.1591,0;

Duplicates CHEMBL5188539_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p7.sdf

Formula	C₁₉H₁₈FN₂O₂S
MW	357.42
InChIKey	UNCWPHRFHQGGLW-KBSOETIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.6275
PSA	51.89
MR	98.0637
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.87929
PM7_Total_Energy_ev	-4173.44689
PM7_Electronic_Energy_ev	-33442.15878
PM7_Dipole_Debye	17.41465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.404
PM7_LUMO_Energy_ev	-3.951
PM7_COSMO_Area_square_ang	324.6
PM7_COSMO_Volue_cubic_ang	404.87
PM7_Electron_Affinity_ev	3.951
PM7_Ionization_Energy_ev	12.404
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-8.1775
PM7_Electronigativity_ev	8.1775
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	7.910979090263812
OPENEYE_Name	(5~{S})-2-(benzenesulfonyl)-1-(2-fluorophenyl)-5-methyl-5,6-dihydro-4~{H}-pyrrolo[2,3-c]pyrrol-5-ium
SMILES	c1ccc(cc1)S(=O)(=O)c2cc3c(n2c4ccccc4F)C[NH+](C3)C
Canonical_SMILES	C[N@H+]1Cc2c(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/p+1/fC19H18FN2O2S/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:25.6/rA:43cCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHH/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;s21;/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;-3.7973,-.3423,0;.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;-4.1302,.0308,0;-3.4644,-.7154,0;-4.1704,-.6752,0;-2.8615,1.1591,0;
Duplicates	CHEMBL5188539_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188539_p7.sdf