CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190526_p0 (2532762)

Formula C₁₇H₁₅FN₄O₂S

MW 358.39

InChIKey OFXHGIRVNCPNFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.2853

PSA 76.47

MR 93.922

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.71873

PM7_Total_Energy_ev -4265.7009

PM7_Electronic_Energy_ev -32284.00333

PM7_Dipole_Debye 0.78992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 338.49

PM7_COSMO_Volue_cubic_ang 392.84

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 3.0176023263224985

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

SMILES c1ccc(c(c1)c2c3c(nn2S(=O)(=O)c4cccnc4)CN(C3)C)F

Canonical_SMILES CN1Cc2c(C1)c(n(n2)S(=O)(=O)c1cccnc1)c1ccccc1F

InChI 1/C17H15FN4O2S/c1-21-10-14-16(11-21)20-22(17(14)13-6-2-3-7-15(13)18)25(23,24)12-5-4-8-19-9-12/h2-9H,10-11H2,1H3

InChI_3D 1S/C17H15FN4O2S/c1-21-10-14-16(11-21)20-22(17(14)13-6-2-3-7-15(13)18)25(23,24)12-5-4-8-19-9-12/h2-9H,10-11H2,1H3

AuxInfo 1/0/N:17,1,2,3,6,4,5,7,8,15,16,12,9,10,11,14,13,24,18,19,21,20,22,23,25/E:(23,24)/CRV:25.6/rA:40cCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;;d5s9;s6d8;s9d10;s10;s10;s14;;d7s8;d14;s13s19;s15s16s17;;;s11;s12s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s17;/rC:-1.2089,3.6431,0;-.5365,4.3834,0;-3.5099,-.8344,0;-.9095,2.6889,0;.4452,4.1673,0;-2.5099,-.8401,0;-4.005,.0405,0;-2.495,.895,0;.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;-3.5,.9096,0;.5797,-.8148,0;;3.084,-.0206,0;-.9899,1.01,0;-1.01,-.9899,0;1.7312,2.996,0;-.9999,.0101,0;-1.6972,3.7505,0;-.6883,4.8598,0;-3.763,-1.2656,0;-1.2472,2.3202,0;.7813,4.5374,0;-2.2636,-1.2752,0;-4.5049,.0433,0;-2.24,1.3251,0;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 CHEMBL5190526_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p0.sdf

Formula	C₁₇H₁₅FN₄O₂S
MW	358.39
InChIKey	OFXHGIRVNCPNFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.2853
PSA	76.47
MR	93.922
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.71873
PM7_Total_Energy_ev	-4265.7009
PM7_Electronic_Energy_ev	-32284.00333
PM7_Dipole_Debye	0.78992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	338.49
PM7_COSMO_Volue_cubic_ang	392.84
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	3.0176023263224985
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-5-methyl-2-(3-pyridylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILES	c1ccc(c(c1)c2c3c(nn2S(=O)(=O)c4cccnc4)CN(C3)C)F
Canonical_SMILES	CN1Cc2c(C1)c(n(n2)S(=O)(=O)c1cccnc1)c1ccccc1F
InChI	1/C17H15FN4O2S/c1-21-10-14-16(11-21)20-22(17(14)13-6-2-3-7-15(13)18)25(23,24)12-5-4-8-19-9-12/h2-9H,10-11H2,1H3
InChI_3D	1S/C17H15FN4O2S/c1-21-10-14-16(11-21)20-22(17(14)13-6-2-3-7-15(13)18)25(23,24)12-5-4-8-19-9-12/h2-9H,10-11H2,1H3
AuxInfo	1/0/N:17,1,2,3,6,4,5,7,8,15,16,12,9,10,11,14,13,24,18,19,21,20,22,23,25/E:(23,24)/CRV:25.6/rA:40cCCCCCCCCCCCCCCCCCNNNNOOFSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;;d5s9;s6d8;s9d10;s10;s10;s14;;d7s8;d14;s13s19;s15s16s17;;;s11;s12s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s17;/rC:-1.2089,3.6431,0;-.5365,4.3834,0;-3.5099,-.8344,0;-.9095,2.6889,0;.4452,4.1673,0;-2.5099,-.8401,0;-4.005,.0405,0;-2.495,.895,0;.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;-3.5,.9096,0;.5797,-.8148,0;;3.084,-.0206,0;-.9899,1.01,0;-1.01,-.9899,0;1.7312,2.996,0;-.9999,.0101,0;-1.6972,3.7505,0;-.6883,4.8598,0;-3.763,-1.2656,0;-1.2472,2.3202,0;.7813,4.5374,0;-2.2636,-1.2752,0;-4.5049,.0433,0;-2.24,1.3251,0;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	CHEMBL5190526_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p0.sdf