CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11739_p7 (9442)

Formula C₁₇H₁₇FN₃O₂S

MW 346.4

InChIKey BFDBKMOZYNOTPK-BCWJSNMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.7002

PSA 76.95

MR 90.5234

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.78706

PM7_Total_Energy_ev -4101.49972

PM7_Electronic_Energy_ev -31428.06464

PM7_Dipole_Debye 15.23233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.31

PM7_LUMO_Energy_ev -3.753

PM7_COSMO_Area_square_ang 324.84

PM7_COSMO_Volue_cubic_ang 389.04

PM7_Electron_Affinity_ev 3.753

PM7_Ionization_Energy_ev 12.31

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -8.0315

PM7_Electronigativity_ev 8.0315

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 7.538271853453313

OPENEYE_Name [5-(2-fluorophenyl)-1-(3-pyridylsulfonyl)pyrrol-3-yl]methyl-methyl-ammonium

SMILES c1ccc(c(c1)c2cc(cn2S(=O)(=O)c3cccnc3)C[NH2+]C)F

Canonical_SMILES C[NH2+]Cc1cc(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/p+1/fC17H17FN3O2S/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCCNNN+OOFSHHHHHHHHHHHHHHHHH/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;s20;/rC:3.3372,3.2592,0;4.2866,3.5735,0;-.8675,.4975,0;3.129,2.2811,0;5.0353,2.9028,0;;4.1845,-.8425,0;-.8675,1.5027,0;.8675,1.5027,0;2.7036,-1.504,0;3.8778,1.6104,0;3.6838,-1.7098,0;4.8347,1.9179,0;.8675,.4975,0;3.5134,-.1012,0;4.9075,-4.4489,0;4.0917,-2.6229,0;0,2.0104,0;2.5981,-.505,0;4.4996,-3.5359,0;1.2315,-.8691,0;2.2341,.8615,0;5.5796,1.2507,0;1.7328,-.0038,0;2.9648,3.5928,0;4.3885,4.063,0;-1.3001,.2469,0;2.6537,2.126,0;5.51,3.06,0;0,-.5,0;4.6816,-.7895,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3325,-1.8392,0;4.451,-4.6529,0;5.364,-4.245,0;5.1115,-4.9054,0;3.6352,-2.8268,0;4.5482,-2.4189,0;4.0431,-3.7398,0;4.9561,-3.3319,0;

Duplicates DB11739_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p7.sdf

Formula	C₁₇H₁₇FN₃O₂S
MW	346.4
InChIKey	BFDBKMOZYNOTPK-BCWJSNMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.7002
PSA	76.95
MR	90.5234
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.78706
PM7_Total_Energy_ev	-4101.49972
PM7_Electronic_Energy_ev	-31428.06464
PM7_Dipole_Debye	15.23233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.31
PM7_LUMO_Energy_ev	-3.753
PM7_COSMO_Area_square_ang	324.84
PM7_COSMO_Volue_cubic_ang	389.04
PM7_Electron_Affinity_ev	3.753
PM7_Ionization_Energy_ev	12.31
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-8.0315
PM7_Electronigativity_ev	8.0315
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	7.538271853453313
OPENEYE_Name	[5-(2-fluorophenyl)-1-(3-pyridylsulfonyl)pyrrol-3-yl]methyl-methyl-ammonium
SMILES	c1ccc(c(c1)c2cc(cn2S(=O)(=O)c3cccnc3)C[NH2+]C)F
Canonical_SMILES	C[NH2+]Cc1cc(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/p+1/fC17H17FN3O2S/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCCNNN+OOFSHHHHHHHHHHHHHHHHH/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;s20;/rC:3.3372,3.2592,0;4.2866,3.5735,0;-.8675,.4975,0;3.129,2.2811,0;5.0353,2.9028,0;;4.1845,-.8425,0;-.8675,1.5027,0;.8675,1.5027,0;2.7036,-1.504,0;3.8778,1.6104,0;3.6838,-1.7098,0;4.8347,1.9179,0;.8675,.4975,0;3.5134,-.1012,0;4.9075,-4.4489,0;4.0917,-2.6229,0;0,2.0104,0;2.5981,-.505,0;4.4996,-3.5359,0;1.2315,-.8691,0;2.2341,.8615,0;5.5796,1.2507,0;1.7328,-.0038,0;2.9648,3.5928,0;4.3885,4.063,0;-1.3001,.2469,0;2.6537,2.126,0;5.51,3.06,0;0,-.5,0;4.6816,-.7895,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3325,-1.8392,0;4.451,-4.6529,0;5.364,-4.245,0;5.1115,-4.9054,0;3.6352,-2.8268,0;4.5482,-2.4189,0;4.0431,-3.7398,0;4.9561,-3.3319,0;
Duplicates	DB11739_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11739_p7.sdf