CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189543 (2531632)

Formula C₁₇H₁₃ClF₄N₂O₄S

MW 452.81

InChIKey BQGMZZFRDVBPCD-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 3.72

logP 4.8404

PSA 95.09

MR 92.9867

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.57065

PM7_Total_Energy_ev -6119.98971

PM7_Electronic_Energy_ev -43583.07261

PM7_Dipole_Debye 7.10396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -2.177

PM7_COSMO_Area_square_ang 377.3

PM7_COSMO_Volue_cubic_ang 448.8

PM7_Electron_Affinity_ev 2.177

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -5.889

PM7_Electronigativity_ev 5.889

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 4.671379445043104

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

SMILES c1cc(ccc1C(=O)NO)CN(C2CC2)S(=O)(=O)c3c(c(c(c(c3F)F)Cl)F)F

Canonical_SMILES ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1c(F)c(F)c(c(c1F)F)Cl)C1CC1

InChI 1/C17H13ClF4N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)29(27,28)24(10-5-6-10)7-8-1-3-9(4-2-8)17(25)23-26/h1-4,10,26H,5-7H2,(H,23,25)/f/h23H

InChI_3D 1S/C17H13ClF4N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)29(27,28)24(10-5-6-10)7-8-1-3-9(4-2-8)17(25)23-26/h1-4,10,26H,5-7H2,(H,23,25)

AuxInfo 1/1/N:3,4,1,2,14,15,17,6,5,16,12,9,10,7,8,11,13,29,26,27,24,25,18,19,20,23,21,22,28/E:(1,2)(3,4)(5,6)(12,13)(14,15)(19,20)(21,22)(27,28)/F:m/E:m/CRV:29.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFFFFSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;s8;s7d8;s9d10;s5;;s14;s14s15;s6;s13;s16s17;d13;;;s18;s7;s8;s9;s10;s11s19d21d22;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5966,4.5079,0;-1.7291,6.0104,0;-3.4672,5.0105,0;-2.5997,6.513,0;-1.7321,5.0104,0;-3.4731,6.0156,0;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;-2.5952,3.5079,0;-.8624,6.5092,0;-4.3317,4.5079,0;-2.5967,7.513,0;-.866,4.5104,0;-4.3391,6.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-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;1.299,-1.25,0;1.299,-2.75,0;

Duplicates CHEMBL5189543

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189543.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189543.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189543.sdf

Formula	C₁₇H₁₃ClF₄N₂O₄S
MW	452.81
InChIKey	BQGMZZFRDVBPCD-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	3.72
logP	4.8404
PSA	95.09
MR	92.9867
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.57065
PM7_Total_Energy_ev	-6119.98971
PM7_Electronic_Energy_ev	-43583.07261
PM7_Dipole_Debye	7.10396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-2.177
PM7_COSMO_Area_square_ang	377.3
PM7_COSMO_Volue_cubic_ang	448.8
PM7_Electron_Affinity_ev	2.177
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-5.889
PM7_Electronigativity_ev	5.889
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	4.671379445043104
OPENEYE_Name	4-[[(4-chloro-2,3,5,6-tetrafluoro-phenyl)sulfonyl-cyclopropyl-amino]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)CN(C2CC2)S(=O)(=O)c3c(c(c(c(c3F)F)Cl)F)F
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN(S(=O)(=O)c1c(F)c(F)c(c(c1F)F)Cl)C1CC1
InChI	1/C17H13ClF4N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)29(27,28)24(10-5-6-10)7-8-1-3-9(4-2-8)17(25)23-26/h1-4,10,26H,5-7H2,(H,23,25)/f/h23H
InChI_3D	1S/C17H13ClF4N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)29(27,28)24(10-5-6-10)7-8-1-3-9(4-2-8)17(25)23-26/h1-4,10,26H,5-7H2,(H,23,25)
AuxInfo	1/1/N:3,4,1,2,14,15,17,6,5,16,12,9,10,7,8,11,13,29,26,27,24,25,18,19,20,23,21,22,28/E:(1,2)(3,4)(5,6)(12,13)(14,15)(19,20)(21,22)(27,28)/F:m/E:m/CRV:29.6/rA:42cCCCCCCCCCCCCCCCCCNNOOOOFFFFSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;s8;s7d8;s9d10;s5;;s14;s14s15;s6;s13;s16s17;d13;;;s18;s7;s8;s9;s10;s11s19d21d22;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s17;s18;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5966,4.5079,0;-1.7291,6.0104,0;-3.4672,5.0105,0;-2.5997,6.513,0;-1.7321,5.0104,0;-3.4731,6.0156,0;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;-2.5952,3.5079,0;-.8624,6.5092,0;-4.3317,4.5079,0;-2.5967,7.513,0;-.866,4.5104,0;-4.3391,6.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-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;1.299,-1.25,0;1.299,-2.75,0;
Duplicates	CHEMBL5189543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189543.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189543.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189543.sdf