CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193014 (2535469)

Formula C₁₇H₁₇FN₂O₄S

MW 364.39

InChIKey UVMTWKPGUFPPSP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.7697

PSA 95.09

MR 88.1027

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.14627

PM7_Total_Energy_ev -4510.63061

PM7_Electronic_Energy_ev -32240.36133

PM7_Dipole_Debye 7.06241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 347.26

PM7_COSMO_Volue_cubic_ang 406.89

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 3.2261682642035554

OPENEYE_Name 4-[[cyclopropyl-(4-fluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1C(=O)NO)CN(C2CC2)S(=O)(=O)c3ccc(cc3)F

Canonical_SMILES ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)F)C1CC1

InChI 1/C17H17FN2O4S/c18-14-5-9-16(10-6-14)25(23,24)20(15-7-8-15)11-12-1-3-13(4-2-12)17(21)19-22/h1-6,9-10,15,22H,7-8,11H2,(H,19,21)/f/h19H

InChI_3D 1S/C17H17FN2O4S/c18-14-5-9-16(10-6-14)25(23,24)20(15-7-8-15)11-12-1-3-13(4-2-12)17(21)19-22/h1-6,9-10,15,22H,7-8,11H2,(H,19,21)

AuxInfo 1/1/N:3,4,1,2,5,6,14,15,7,8,17,10,9,11,16,12,13,24,18,19,20,23,21,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s14;s14s15;s10;s13;s16s17;d13;;;s18;s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,6.5181,0;-3.476,5.0156,0;-1.738,6.0155,0;-2.6055,4.513,0;;0,2.0104,0;-3.4731,6.0156,0;-1.7321,5.0104,0;0,-1,0;2.1601,4.1184,0;2.5025,5.0579,0;1.5155,4.8854,0;0,3.0104,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;-.366,5.3764,0;-1.366,3.6444,0;.866,-2.5,0;-4.3391,6.5156,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3057,6.2668,0;-2.607,4.013,0;2.5931,3.8684,0;1.8388,3.7352,0;2.503,5.5579,0;2.9948,4.9708,0;1.3449,5.3554,0;-.5,3.0104,0;.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;

Duplicates CHEMBL5193014

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193014.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193014.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193014.sdf

Formula	C₁₇H₁₇FN₂O₄S
MW	364.39
InChIKey	UVMTWKPGUFPPSP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.7697
PSA	95.09
MR	88.1027
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.14627
PM7_Total_Energy_ev	-4510.63061
PM7_Electronic_Energy_ev	-32240.36133
PM7_Dipole_Debye	7.06241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	347.26
PM7_COSMO_Volue_cubic_ang	406.89
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	3.2261682642035554
OPENEYE_Name	4-[[cyclopropyl-(4-fluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)CN(C2CC2)S(=O)(=O)c3ccc(cc3)F
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)F)C1CC1
InChI	1/C17H17FN2O4S/c18-14-5-9-16(10-6-14)25(23,24)20(15-7-8-15)11-12-1-3-13(4-2-12)17(21)19-22/h1-6,9-10,15,22H,7-8,11H2,(H,19,21)/f/h19H
InChI_3D	1S/C17H17FN2O4S/c18-14-5-9-16(10-6-14)25(23,24)20(15-7-8-15)11-12-1-3-13(4-2-12)17(21)19-22/h1-6,9-10,15,22H,7-8,11H2,(H,19,21)
AuxInfo	1/1/N:3,4,1,2,5,6,14,15,7,8,17,10,9,11,16,12,13,24,18,19,20,23,21,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s14;s14s15;s10;s13;s16s17;d13;;;s18;s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,6.5181,0;-3.476,5.0156,0;-1.738,6.0155,0;-2.6055,4.513,0;;0,2.0104,0;-3.4731,6.0156,0;-1.7321,5.0104,0;0,-1,0;2.1601,4.1184,0;2.5025,5.0579,0;1.5155,4.8854,0;0,3.0104,0;.866,-1.5,0;0,4.0104,0;-.866,-1.5,0;-.366,5.3764,0;-1.366,3.6444,0;.866,-2.5,0;-4.3391,6.5156,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3057,6.2668,0;-2.607,4.013,0;2.5931,3.8684,0;1.8388,3.7352,0;2.503,5.5579,0;2.9948,4.9708,0;1.3449,5.3554,0;-.5,3.0104,0;.5,3.0104,0;1.299,-1.25,0;1.299,-2.75,0;
Duplicates	CHEMBL5193014
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193014.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193014.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193014.sdf