CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11739_p0 (9441)

Formula C₁₇H₁₆FN₃O₂S

MW 345.39

InChIKey BFDBKMOZYNOTPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 4.1173

PSA 72.37

MR 89.2657

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.3974

PM7_Total_Energy_ev -4094.14866

PM7_Electronic_Energy_ev -31030.75617

PM7_Dipole_Debye 4.72746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 320.73

PM7_COSMO_Volue_cubic_ang 380.04

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.143953976343274

OPENEYE_Name 1-[5-(2-fluorophenyl)-1-(3-pyridylsulfonyl)pyrrol-3-yl]-~{N}-methyl-methanamine

SMILES c1ccc(c(c1)c2cc(cn2S(=O)(=O)c3cccnc3)CNC)F

Canonical_SMILES CNCc1cc(n(c1)S(=O)(=O)c1cccnc1)c1ccccc1F

InChI 1/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3

InChI_3D 1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3

AuxInfo 1/0/N:16,1,2,3,6,4,5,8,7,17,9,10,12,14,11,13,15,23,20,18,19,21,22,24/E:(22,23)/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;;d4;s7d10;d5s11;s6d9;d7s11;;s12;d8s9;s10s15;s16s17;;;s13;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s20;/rC:-.2996,-3.0188,0;-.0999,-3.9987,0;-.8675,.4975,0;.4454,-2.3516,0;.8544,-4.3146,0;;3.68,-1.7132,0;-.8675,1.5027,0;.8675,1.5027,0;3.5172,-.0995,0;1.3996,-2.6675,0;4.1834,-.8474,0;1.609,-3.6506,0;.8675,.4975,0;2.7031,-1.4999,0;6.7577,-1.4582,0;5.1783,-.747,0;0,2.0104,0;2.5981,-.505,0;6.1733,-.6467,0;1.2315,-.8691,0;2.2341,.8615,0;2.5583,-3.9649,0;1.7328,-.0038,0;-.7742,-2.8617,0;-.4738,-4.3307,0;-1.3001,.2469,0;.3434,-1.8621,0;.9542,-4.8045,0;0,-.5,0;3.8814,-2.1709,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6233,.3891,0;7.1634,-1.166,0;6.3519,-1.7504,0;7.0499,-1.8639,0;5.1281,-.2496,0;5.2285,-1.2445,0;6.3785,-.1908,0;

Duplicates DB11739_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p0.sdf

Formula	C₁₇H₁₆FN₃O₂S
MW	345.39
InChIKey	BFDBKMOZYNOTPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	4.1173
PSA	72.37
MR	89.2657
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.3974
PM7_Total_Energy_ev	-4094.14866
PM7_Electronic_Energy_ev	-31030.75617
PM7_Dipole_Debye	4.72746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	320.73
PM7_COSMO_Volue_cubic_ang	380.04
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.143953976343274
OPENEYE_Name	1-[5-(2-fluorophenyl)-1-(3-pyridylsulfonyl)pyrrol-3-yl]-~{N}-methyl-methanamine
SMILES	c1ccc(c(c1)c2cc(cn2S(=O)(=O)c3cccnc3)CNC)F
Canonical_SMILES	CNCc1cc(n(c1)S(=O)(=O)c1cccnc1)c1ccccc1F
InChI	1/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
InChI_3D	1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
AuxInfo	1/0/N:16,1,2,3,6,4,5,8,7,17,9,10,12,14,11,13,15,23,20,18,19,21,22,24/E:(22,23)/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;;;d4;s7d10;d5s11;s6d9;d7s11;;s12;d8s9;s10s15;s16s17;;;s13;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s20;/rC:-.2996,-3.0188,0;-.0999,-3.9987,0;-.8675,.4975,0;.4454,-2.3516,0;.8544,-4.3146,0;;3.68,-1.7132,0;-.8675,1.5027,0;.8675,1.5027,0;3.5172,-.0995,0;1.3996,-2.6675,0;4.1834,-.8474,0;1.609,-3.6506,0;.8675,.4975,0;2.7031,-1.4999,0;6.7577,-1.4582,0;5.1783,-.747,0;0,2.0104,0;2.5981,-.505,0;6.1733,-.6467,0;1.2315,-.8691,0;2.2341,.8615,0;2.5583,-3.9649,0;1.7328,-.0038,0;-.7742,-2.8617,0;-.4738,-4.3307,0;-1.3001,.2469,0;.3434,-1.8621,0;.9542,-4.8045,0;0,-.5,0;3.8814,-2.1709,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6233,.3891,0;7.1634,-1.166,0;6.3519,-1.7504,0;7.0499,-1.8639,0;5.1281,-.2496,0;5.2285,-1.2445,0;6.3785,-.1908,0;
Duplicates	DB11739_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p0.sdf