CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190526_p7 (2532763)

Formula C₁₇H₁₆FN₄O₂S

MW 359.4

InChIKey OFXHGIRVNCPNFN-LOLIFRMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.4995

PSA 77.67

MR 94.8847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.90991

PM7_Total_Energy_ev -4272.90191

PM7_Electronic_Energy_ev -32674.91477

PM7_Dipole_Debye 15.95996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.525

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 341.55

PM7_COSMO_Volue_cubic_ang 395.96

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 12.525

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -8.243

PM7_Electronigativity_ev 8.243

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 7.934031877627277

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

SMILES c1ccc(c(c1)c2c3c(nn2S(=O)(=O)c4cccnc4)C[NH+](C3)C)F

Canonical_SMILES C[N@H+]1Cc2c(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/p+1/fC17H16FN4O2S/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:25.6/rA:41cCCCCCCCCCCCCCCCCCNNNN+OOFSHHHHHHHHHHHHHHHH/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;s21;/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;4.3786,-1.1981,0;-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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;3.4572,.3121,0;

Duplicates CHEMBL5190526_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p7.sdf

Formula	C₁₇H₁₆FN₄O₂S
MW	359.4
InChIKey	OFXHGIRVNCPNFN-LOLIFRMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.4995
PSA	77.67
MR	94.8847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.90991
PM7_Total_Energy_ev	-4272.90191
PM7_Electronic_Energy_ev	-32674.91477
PM7_Dipole_Debye	15.95996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.525
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	341.55
PM7_COSMO_Volue_cubic_ang	395.96
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	12.525
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-8.243
PM7_Electronigativity_ev	8.243
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	7.934031877627277
OPENEYE_Name	(5~{R})-3-(2-fluorophenyl)-5-methyl-2-(3-pyridylsulfonyl)-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium
SMILES	c1ccc(c(c1)c2c3c(nn2S(=O)(=O)c4cccnc4)C[NH+](C3)C)F
Canonical_SMILES	C[N@H+]1Cc2c(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/p+1/fC17H16FN4O2S/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:25.6/rA:41cCCCCCCCCCCCCCCCCCNNNN+OOFSHHHHHHHHHHHHHHHH/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;s21;/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;4.3786,-1.1981,0;-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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;3.4572,.3121,0;
Duplicates	CHEMBL5190526_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190526_p7.sdf