CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192945 (2535394)

Formula C₁₇H₁₃F₅N₂O₄S

MW 436.36

InChIKey QPBAKYKWDPVPBO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

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 3.24

logP 4.3261

PSA 95.09

MR 87.9347

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.54625

PM7_Total_Energy_ev -6318.52657

PM7_Electronic_Energy_ev -44433.50649

PM7_Dipole_Debye 4.13063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.653

PM7_LUMO_Energy_ev -2.122

PM7_COSMO_Area_square_ang 367.04

PM7_COSMO_Volue_cubic_ang 438.99

PM7_Electron_Affinity_ev 2.122

PM7_Ionization_Energy_ev 9.653

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -5.8875

PM7_Electronigativity_ev 5.8875

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 4.602663158943035

OPENEYE_Name 3-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid

SMILES c1cc(cc(c1)CN(C2CC2)S(=O)(=O)c3c(c(c(c(c3F)F)F)F)F)C(=O)NO

Canonical_SMILES ONC(=O)c1cccc(c1)CN(S(=O)(=O)c1c(F)c(F)c(c(c1F)F)F)C1CC1

InChI 1/C17H13F5N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)29(27,28)24(10-4-5-10)7-8-2-1-3-9(6-8)17(25)23-26/h1-3,6,10,26H,4-5,7H2,(H,23,25)/f/h23H

InChI_3D 1S/C17H13F5N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)29(27,28)24(10-4-5-10)7-8-2-1-3-9(6-8)17(25)23-26/h1-3,6,10,26H,4-5,7H2,(H,23,25)

AuxInfo 1/1/N:1,3,2,14,15,4,17,6,5,16,7,8,9,10,11,12,13,24,25,26,27,28,18,19,20,23,21,22,29/E:(4,5)(12,13)(14,15)(19,20)(21,22)(27,28)/F:m/E:m/CRV:29.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFFFFFSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s8;d9;d10s11;s5;;s14;s14s15;s6;s13;s16s17;d13;;;s18;s7;s8;s9;s10;s11;s12s19d21d22;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4731,6.0156,0;-2.6085,6.5181,0;-3.476,5.0156,0;-1.738,6.0155,0;-2.6055,4.513,0;-1.7321,5.0104,0;1.7328,-.0038,0;2.1601,4.1184,0;2.5025,5.0579,0;1.5155,4.8854,0;0,3.0104,0;2.5995,.495,0;0,4.0104,0;1.7313,-1.0038,0;-.366,5.3764,0;-1.366,3.6444,0;3.4648,-.0063,0;-4.3391,6.5156,0;-2.61,7.5181,0;-4.3428,4.5168,0;-.8734,6.5181,0;-2.6084,3.513,0;-.866,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;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;2.6003,.995,0;3.8982,.2431,0;

Duplicates CHEMBL5192945

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192945.sdf

Formula	C₁₇H₁₃F₅N₂O₄S
MW	436.36
InChIKey	QPBAKYKWDPVPBO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
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	3.24
logP	4.3261
PSA	95.09
MR	87.9347
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.54625
PM7_Total_Energy_ev	-6318.52657
PM7_Electronic_Energy_ev	-44433.50649
PM7_Dipole_Debye	4.13063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.653
PM7_LUMO_Energy_ev	-2.122
PM7_COSMO_Area_square_ang	367.04
PM7_COSMO_Volue_cubic_ang	438.99
PM7_Electron_Affinity_ev	2.122
PM7_Ionization_Energy_ev	9.653
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-5.8875
PM7_Electronigativity_ev	5.8875
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	4.602663158943035
OPENEYE_Name	3-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonyl-amino]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(cc(c1)CN(C2CC2)S(=O)(=O)c3c(c(c(c(c3F)F)F)F)F)C(=O)NO
Canonical_SMILES	ONC(=O)c1cccc(c1)CN(S(=O)(=O)c1c(F)c(F)c(c(c1F)F)F)C1CC1
InChI	1/C17H13F5N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)29(27,28)24(10-4-5-10)7-8-2-1-3-9(6-8)17(25)23-26/h1-3,6,10,26H,4-5,7H2,(H,23,25)/f/h23H
InChI_3D	1S/C17H13F5N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)29(27,28)24(10-4-5-10)7-8-2-1-3-9(6-8)17(25)23-26/h1-3,6,10,26H,4-5,7H2,(H,23,25)
AuxInfo	1/1/N:1,3,2,14,15,4,17,6,5,16,7,8,9,10,11,12,13,24,25,26,27,28,18,19,20,23,21,22,29/E:(4,5)(12,13)(14,15)(19,20)(21,22)(27,28)/F:m/E:m/CRV:29.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFFFFFSHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s8;d9;d10s11;s5;;s14;s14s15;s6;s13;s16s17;d13;;;s18;s7;s8;s9;s10;s11;s12s19d21d22;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4731,6.0156,0;-2.6085,6.5181,0;-3.476,5.0156,0;-1.738,6.0155,0;-2.6055,4.513,0;-1.7321,5.0104,0;1.7328,-.0038,0;2.1601,4.1184,0;2.5025,5.0579,0;1.5155,4.8854,0;0,3.0104,0;2.5995,.495,0;0,4.0104,0;1.7313,-1.0038,0;-.366,5.3764,0;-1.366,3.6444,0;3.4648,-.0063,0;-4.3391,6.5156,0;-2.61,7.5181,0;-4.3428,4.5168,0;-.8734,6.5181,0;-2.6084,3.513,0;-.866,4.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;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;2.6003,.995,0;3.8982,.2431,0;
Duplicates	CHEMBL5192945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192945.sdf