CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01324_s0 (1516)

Formula C₁₁H₁₃ClF₃N₃O₄S₃

MW 439.87

InChIKey CYLWJCABXYDINA-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 4.5928

PSA 151.63

MR 94.6811

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.76093

PM7_Total_Energy_ev -5461.09406

PM7_Electronic_Energy_ev -36737.89342

PM7_Dipole_Debye 4.51357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 361

PM7_COSMO_Volue_cubic_ang 415.05

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -5.371

PM7_Electronigativity_ev 5.371

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 3.4293439134569663

OPENEYE_Name (2~{R},3~{S})-6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

SMILES c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N(C(N2)CSCC(F)(F)F)C

Canonical_SMILES CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N

InChI 1/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/f/h16H2

InChI_3D 1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t10-/m0/s1

AuxInfo 1/1/N:8,1,2,9,10,6,3,5,4,7,11,25,19,20,21,14,12,13,17,18,15,16,22,24,23/E:(13,14,15)(19,20)(21,22)/F:m/E:m/CRV:24.6,25.6/rA:38cCCCCCCCCCCCNNNOOOOFFFSSSClHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;s7;;s10;s3s7;s7s8;;;;;;s11;s11;s11;s9s10;s4s13d15d16;s5s14d17d18;s6;s1;s2;s7;s8;s8;s8;s9;s9;s10;s10;s12;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;4.3446,1.5014,0;4.0695,-1.6499,0;4.7476,-3.5315,0;5.0867,-4.4722,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;6.0275,-4.1331,0;4.1459,-4.8113,0;5.4258,-5.413,0;4.4085,-2.5907,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;4.5399,-1.4804,0;3.5991,-1.8195,0;4.2772,-3.701,0;5.218,-3.3619,0;2.6012,-1.0032,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates DB01324_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01324_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01324_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01324_s0.sdf

Formula	C₁₁H₁₃ClF₃N₃O₄S₃
MW	439.87
InChIKey	CYLWJCABXYDINA-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	4.5928
PSA	151.63
MR	94.6811
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.76093
PM7_Total_Energy_ev	-5461.09406
PM7_Electronic_Energy_ev	-36737.89342
PM7_Dipole_Debye	4.51357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	361
PM7_COSMO_Volue_cubic_ang	415.05
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-5.371
PM7_Electronigativity_ev	5.371
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	3.4293439134569663
OPENEYE_Name	(2~{R},3~{S})-6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N(C(N2)CSCC(F)(F)F)C
Canonical_SMILES	CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N
InChI	1/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/f/h16H2
InChI_3D	1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t10-/m0/s1
AuxInfo	1/1/N:8,1,2,9,10,6,3,5,4,7,11,25,19,20,21,14,12,13,17,18,15,16,22,24,23/E:(13,14,15)(19,20)(21,22)/F:m/E:m/CRV:24.6,25.6/rA:38cCCCCCCCCCCCNNNOOOOFFFSSSClHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;s7;;s10;s3s7;s7s8;;;;;;s11;s11;s11;s9s10;s4s13d15d16;s5s14d17d18;s6;s1;s2;s7;s8;s8;s8;s9;s9;s10;s10;s12;s14;s14;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;4.3446,1.5014,0;4.0695,-1.6499,0;4.7476,-3.5315,0;5.0867,-4.4722,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;6.0275,-4.1331,0;4.1459,-4.8113,0;5.4258,-5.413,0;4.4085,-2.5907,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;4.5399,-1.4804,0;3.5991,-1.8195,0;4.2772,-3.701,0;5.218,-3.3619,0;2.6012,-1.0032,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	DB01324_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01324_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01324_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01324_s0.sdf