CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05943 (5603)

Formula C₁₅H₁₇ClFNO₄S

MW 361.82

InChIKey LEEIJTHMHDMWLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.4166

PSA 80.85

MR 86.8327

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.64243

PM7_Total_Energy_ev -4348.53461

PM7_Electronic_Energy_ev -31271.93207

PM7_Dipole_Debye 6.04121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 330.55

PM7_COSMO_Volue_cubic_ang 391.73

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 8.896

PM7_Global_Hardness_ev 4.448

PM7_Global_Softness_ev 0.22482014388489208

PM7_Chemical_Potential_ev -5.219

PM7_Electronigativity_ev 5.219

PM7_Back_Donation_Energy_ev -1.112

PM7_Electrophilicity_ev 3.0618211555755397

OPENEYE_Name ethyl (6~{R})-6-[(2-chloro-4-fluoro-phenyl)sulfamoyl]cyclohexene-1-carboxylate

SMILES c1cc(cc(c1NS(=O)(=O)C2C(=CCCC2)C(=O)OCC)Cl)F

Canonical_SMILES CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(cc1Cl)F

InChI 1/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3

InChI_3D 1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:14,15,10,11,7,12,2,1,3,5,8,6,4,13,9,23,21,16,17,18,19,20,22/E:(20,21)/CRV:23.6/rA:40cCCCCCCCCCCCCCCCNOOOOFSClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s8;s7;s10;s11;s8s12;;s14;s4;d9;;;s9s15;s5;s13s16d18d19;s6;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.0934,-.1228,0;-5.7532,.8176,0;-6.8787,2.1577,0;-5.4536,-.8913,0;-4.4635,-.7177,0;-4.1132,.2244,0;-4.7631,.9912,0;-8.5466,.1039,0;-8.205,1.0437,0;-2.3856,2.3732,0;-6.5371,3.0975,0;-3.7527,2.7352,0;-2.7476,1.0061,0;-7.8635,1.9836,0;1.7328,-.0038,0;-3.2502,1.8707,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-6.5859,-.2091,0;-5.2835,-1.3615,0;-5.8874,-1.14,0;-3.9716,-.807,0;-4.465,-1.2177,0;-3.7922,.6077,0;-3.681,-.0269,0;-4.9346,1.4609,0;-9.0165,.2747,0;-8.0767,-.0669,0;-8.7174,-.3661,0;-7.7351,.8729,0;-8.675,1.2145,0;-2.3871,2.8732,0;

Duplicates DB05943

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05943.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05943.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05943.sdf

Formula	C₁₅H₁₇ClFNO₄S
MW	361.82
InChIKey	LEEIJTHMHDMWLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.4166
PSA	80.85
MR	86.8327
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.64243
PM7_Total_Energy_ev	-4348.53461
PM7_Electronic_Energy_ev	-31271.93207
PM7_Dipole_Debye	6.04121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	330.55
PM7_COSMO_Volue_cubic_ang	391.73
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	8.896
PM7_Global_Hardness_ev	4.448
PM7_Global_Softness_ev	0.22482014388489208
PM7_Chemical_Potential_ev	-5.219
PM7_Electronigativity_ev	5.219
PM7_Back_Donation_Energy_ev	-1.112
PM7_Electrophilicity_ev	3.0618211555755397
OPENEYE_Name	ethyl (6~{R})-6-[(2-chloro-4-fluoro-phenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILES	c1cc(cc(c1NS(=O)(=O)C2C(=CCCC2)C(=O)OCC)Cl)F
Canonical_SMILES	CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(cc1Cl)F
InChI	1/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3
InChI_3D	1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:14,15,10,11,7,12,2,1,3,5,8,6,4,13,9,23,21,16,17,18,19,20,22/E:(20,21)/CRV:23.6/rA:40cCCCCCCCCCCCCCCCNOOOOFSClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s8;s7;s10;s11;s8s12;;s14;s4;d9;;;s9s15;s5;s13s16d18d19;s6;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.0934,-.1228,0;-5.7532,.8176,0;-6.8787,2.1577,0;-5.4536,-.8913,0;-4.4635,-.7177,0;-4.1132,.2244,0;-4.7631,.9912,0;-8.5466,.1039,0;-8.205,1.0437,0;-2.3856,2.3732,0;-6.5371,3.0975,0;-3.7527,2.7352,0;-2.7476,1.0061,0;-7.8635,1.9836,0;1.7328,-.0038,0;-3.2502,1.8707,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-6.5859,-.2091,0;-5.2835,-1.3615,0;-5.8874,-1.14,0;-3.9716,-.807,0;-4.465,-1.2177,0;-3.7922,.6077,0;-3.681,-.0269,0;-4.9346,1.4609,0;-9.0165,.2747,0;-8.0767,-.0669,0;-8.7174,-.3661,0;-7.7351,.8729,0;-8.675,1.2145,0;-2.3871,2.8732,0;
Duplicates	DB05943
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05943.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05943.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05943.sdf