CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197558_p7 (2540434)

Formula C₁₈H₁₇FN₃O₂S

MW 358.41

InChIKey FZHWJNSXGXBCCY-PFXPTGOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 4.1045

PSA 64.78

MR 97.0897

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.90925

PM7_Total_Energy_ev -4223.26769

PM7_Electronic_Energy_ev -32535.52591

PM7_Dipole_Debye 16.13919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.356

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 346.15

PM7_COSMO_Volue_cubic_ang 401.48

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 12.356

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -8.1305

PM7_Electronigativity_ev 8.1305

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 7.822154804165187

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

SMILES c1ccc(cc1)S(=O)(=O)n2c(c3c(n2)C[NH+](C3)C)c4ccccc4F

Canonical_SMILES C[N@H+]1Cc2c(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/p+1/fC18H17FN3O2S/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:25.6/rA:42cCCCCCCCCCCCCCCCCCCNNN+OOFSHHHHHHHHHHHHHHHHH/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;s21;/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;4.3786,-1.1981,0;.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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;3.4572,.3121,0;

Duplicates CHEMBL5197558_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p7.sdf

Formula	C₁₈H₁₇FN₃O₂S
MW	358.41
InChIKey	FZHWJNSXGXBCCY-PFXPTGOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	4.1045
PSA	64.78
MR	97.0897
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.90925
PM7_Total_Energy_ev	-4223.26769
PM7_Electronic_Energy_ev	-32535.52591
PM7_Dipole_Debye	16.13919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.356
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	346.15
PM7_COSMO_Volue_cubic_ang	401.48
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	12.356
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-8.1305
PM7_Electronigativity_ev	8.1305
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	7.822154804165187
OPENEYE_Name	(5~{R})-2-(benzenesulfonyl)-3-(2-fluorophenyl)-5-methyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium
SMILES	c1ccc(cc1)S(=O)(=O)n2c(c3c(n2)C[NH+](C3)C)c4ccccc4F
Canonical_SMILES	C[N@H+]1Cc2c(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/p+1/fC18H17FN3O2S/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:25.6/rA:42cCCCCCCCCCCCCCCCCCCNNN+OOFSHHHHHHHHHHHHHHHHH/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;s21;/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;4.3786,-1.1981,0;.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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;3.4572,.3121,0;
Duplicates	CHEMBL5197558_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197558_p7.sdf