CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13989_s0 (11742)

Formula C₁₀H₁₁ClF₃N₃O₄S₃

MW 425.85

InChIKey RINBGYCKMGDWPY-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 4.6415

PSA 160.42

MR 89.7798

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.5268

PM7_Total_Energy_ev -5311.24333

PM7_Electronic_Energy_ev -34236.28281

PM7_Dipole_Debye 4.72183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 345.81

PM7_COSMO_Volue_cubic_ang 395.11

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -5.46

PM7_Electronigativity_ev 5.46

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 3.550690805145307

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

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

Canonical_SMILES Clc1cc2N[C@@H](CSCC(F)(F)F)NS(=O)(=O)c2cc1S(=O)(=O)N

InChI 1/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)/f/h15H2

InChI_3D 1S/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)/t9-/m1/s1

AuxInfo 1/1/N:1,2,8,9,6,3,5,4,7,10,24,18,19,20,13,11,12,16,17,14,15,21,23,22/E:(12,13,14)(18,19)(20,21)/F:m/E:m/CRV:23.6,24.6/rA:35cCCCCCCCCCCNNNOOOOFFFSSSClHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s7;;s9;s3s7;s7;;;;;;s10;s10;s10;s8s9;s4s12d14d15;s5s13d16d17;s6;s1;s2;s7;s8;s8;s9;s9;s11;s12;s13;s13;/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;5.2002,.2965,0;7.1706,.6394,0;8.1558,.8109,0;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;7.9843,1.7961,0;8.3272,-.1743,0;9.1409,.9823,0;6.1854,.4679,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;7.2563,.1468,0;7.0848,1.132,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates DB13989_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13989_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13989_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13989_s0.sdf

Formula	C₁₀H₁₁ClF₃N₃O₄S₃
MW	425.85
InChIKey	RINBGYCKMGDWPY-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	4.6415
PSA	160.42
MR	89.7798
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.5268
PM7_Total_Energy_ev	-5311.24333
PM7_Electronic_Energy_ev	-34236.28281
PM7_Dipole_Debye	4.72183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	345.81
PM7_COSMO_Volue_cubic_ang	395.11
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-5.46
PM7_Electronigativity_ev	5.46
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	3.550690805145307
OPENEYE_Name	(3~{R})-6-chloro-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F
Canonical_SMILES	Clc1cc2N[C@@H](CSCC(F)(F)F)NS(=O)(=O)c2cc1S(=O)(=O)N
InChI	1/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)/f/h15H2
InChI_3D	1S/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)/t9-/m1/s1
AuxInfo	1/1/N:1,2,8,9,6,3,5,4,7,10,24,18,19,20,13,11,12,16,17,14,15,21,23,22/E:(12,13,14)(18,19)(20,21)/F:m/E:m/CRV:23.6,24.6/rA:35cCCCCCCCCCCNNNOOOOFFFSSSClHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s7;;s9;s3s7;s7;;;;;;s10;s10;s10;s8s9;s4s12d14d15;s5s13d16d17;s6;s1;s2;s7;s8;s8;s9;s9;s11;s12;s13;s13;/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;5.2002,.2965,0;7.1706,.6394,0;8.1558,.8109,0;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;7.9843,1.7961,0;8.3272,-.1743,0;9.1409,.9823,0;6.1854,.4679,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;7.2563,.1468,0;7.0848,1.132,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	DB13989_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13989_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13989_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13989_s0.sdf