CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183330 (98144)

Formula C₁₅H₁₅ClFNO₄S

MW 359.8

InChIKey TXOPDXUCRVDRJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.4465

PSA 73.01

MR 84.7767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.75651

PM7_Total_Energy_ev -4320.31048

PM7_Electronic_Energy_ev -29780.56477

PM7_Dipole_Debye 6.31477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 339.17

PM7_COSMO_Volue_cubic_ang 387.4

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.8895011979358642

OPENEYE_Name ~{N}-[(2-chloro-6-fluoro-phenyl)methyl]-3,4-dimethoxy-benzenesulfonamide

SMILES c1cc(c(c(c1)Cl)CNS(=O)(=O)c2ccc(c(c2)OC)OC)F

Canonical_SMILES COc1ccc(cc1OC)S(=O)(=O)NCc1c(F)cccc1Cl

InChI 1/C15H15ClFNO4S/c1-21-14-7-6-10(8-15(14)22-2)23(19,20)18-9-11-12(16)4-3-5-13(11)17/h3-8,18H,9H2,1-2H3

InChI_3D 1S/C15H15ClFNO4S/c1-21-14-7-6-10(8-15(14)22-2)23(19,20)18-9-11-12(16)4-3-5-13(11)17/h3-8,18H,9H2,1-2H3

AuxInfo 1/0/N:13,14,1,5,3,4,2,6,15,11,7,12,10,8,9,23,21,16,17,18,19,20,22/E:(19,20)/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNOOOOFSClHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;;;s7;s15;;;s8s13;s9s14;s10;s11s16d17d18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;5.2036,-.0178,0;;4.3346,.4873,0;-.8675,1.5027,0;5.2065,1.9873,0;.8675,1.5027,0;6.0697,.4821,0;6.0755,1.4822,0;.8675,.4975,0;4.3316,1.4925,0;0,2.0104,0;7.8017,.477,0;6.9481,2.9783,0;1.735,2.0001,0;2.6025,2.4976,0;3.9696,2.8596,0;2.9645,1.1305,0;6.9342,-.0204,0;6.9437,1.9783,0;1.7328,-.0038,0;3.467,1.995,0;0,3.0104,0;-1.3001,.2469,0;5.2028,-.5178,0;0,-.5,0;3.9015,.2373,0;-1.3012,1.7514,0;5.2094,2.4873,0;8.0504,.0433,0;7.553,.9108,0;8.2355,.7258,0;6.4481,2.9805,0;7.4481,2.9761,0;6.9503,3.4783,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;

Duplicates ChEBI183330

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183330.sdf

Formula	C₁₅H₁₅ClFNO₄S
MW	359.8
InChIKey	TXOPDXUCRVDRJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.4465
PSA	73.01
MR	84.7767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.75651
PM7_Total_Energy_ev	-4320.31048
PM7_Electronic_Energy_ev	-29780.56477
PM7_Dipole_Debye	6.31477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	339.17
PM7_COSMO_Volue_cubic_ang	387.4
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.8895011979358642
OPENEYE_Name	~{N}-[(2-chloro-6-fluoro-phenyl)methyl]-3,4-dimethoxy-benzenesulfonamide
SMILES	c1cc(c(c(c1)Cl)CNS(=O)(=O)c2ccc(c(c2)OC)OC)F
Canonical_SMILES	COc1ccc(cc1OC)S(=O)(=O)NCc1c(F)cccc1Cl
InChI	1/C15H15ClFNO4S/c1-21-14-7-6-10(8-15(14)22-2)23(19,20)18-9-11-12(16)4-3-5-13(11)17/h3-8,18H,9H2,1-2H3
InChI_3D	1S/C15H15ClFNO4S/c1-21-14-7-6-10(8-15(14)22-2)23(19,20)18-9-11-12(16)4-3-5-13(11)17/h3-8,18H,9H2,1-2H3
AuxInfo	1/0/N:13,14,1,5,3,4,2,6,15,11,7,12,10,8,9,23,21,16,17,18,19,20,22/E:(19,20)/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNOOOOFSClHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s3d7;s4d6;d5s7;;;s7;s15;;;s8s13;s9s14;s10;s11s16d17d18;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;5.2036,-.0178,0;;4.3346,.4873,0;-.8675,1.5027,0;5.2065,1.9873,0;.8675,1.5027,0;6.0697,.4821,0;6.0755,1.4822,0;.8675,.4975,0;4.3316,1.4925,0;0,2.0104,0;7.8017,.477,0;6.9481,2.9783,0;1.735,2.0001,0;2.6025,2.4976,0;3.9696,2.8596,0;2.9645,1.1305,0;6.9342,-.0204,0;6.9437,1.9783,0;1.7328,-.0038,0;3.467,1.995,0;0,3.0104,0;-1.3001,.2469,0;5.2028,-.5178,0;0,-.5,0;3.9015,.2373,0;-1.3012,1.7514,0;5.2094,2.4873,0;8.0504,.0433,0;7.553,.9108,0;8.2355,.7258,0;6.4481,2.9805,0;7.4481,2.9761,0;6.9503,3.4783,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;
Duplicates	ChEBI183330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183330.sdf