CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15861_s0 (12631)

Formula C₁₁H₁₆ClN₃O₄S₂

MW 353.84

InChIKey HGBFRHCDYZJRAO-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

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 1.36

logP 4.3921

PSA 135.12

MR 86.8048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.31875

PM7_Total_Energy_ev -3927.6155

PM7_Electronic_Energy_ev -27887.10736

PM7_Dipole_Debye 8.38237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 314.05

PM7_COSMO_Volue_cubic_ang 362.36

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -5.361

PM7_Electronigativity_ev 5.361

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 3.3333705636743214

OPENEYE_Name (3~{R})-6-chloro-3-isobutyl-1,1-dioxo-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)CC(C)C

Canonical_SMILES CC(C[C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)C

InChI 1/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)/f/h13H2

InChI_3D 1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)/t11-/m1/s1

AuxInfo 1/1/N:8,9,10,1,2,11,6,3,5,4,7,21,14,12,13,17,18,15,16,20,19/E:(1,2)(16,17)(18,19)/F:m/E:m/CRV:20.6,21.6/rA:37cCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;;s7;s8s9s10;s3s7;s7;;;;;;s4s13d15d16;s5s14d17d18;s6;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;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;6.3568,-.5173,0;7.1706,.6394,0;5.2002,.2965,0;6.1854,.4679,0;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;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.8642,-.603,0;6.8494,-.4315,0;6.4426,-1.0098,0;7.2563,.1468,0;7.0848,1.132,0;7.6632,.7251,0;5.2859,-.1961,0;5.1144,.7891,0;6.0996,.9605,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates DB15861_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15861_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15861_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15861_s0.sdf

Formula	C₁₁H₁₆ClN₃O₄S₂
MW	353.84
InChIKey	HGBFRHCDYZJRAO-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
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	1.36
logP	4.3921
PSA	135.12
MR	86.8048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.31875
PM7_Total_Energy_ev	-3927.6155
PM7_Electronic_Energy_ev	-27887.10736
PM7_Dipole_Debye	8.38237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	314.05
PM7_COSMO_Volue_cubic_ang	362.36
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-5.361
PM7_Electronigativity_ev	5.361
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	3.3333705636743214
OPENEYE_Name	(3~{R})-6-chloro-3-isobutyl-1,1-dioxo-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)CC(C)C
Canonical_SMILES	CC(C[C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)C
InChI	1/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)/f/h13H2
InChI_3D	1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)/t11-/m1/s1
AuxInfo	1/1/N:8,9,10,1,2,11,6,3,5,4,7,21,14,12,13,17,18,15,16,20,19/E:(1,2)(16,17)(18,19)/F:m/E:m/CRV:20.6,21.6/rA:37cCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;;;s7;s8s9s10;s3s7;s7;;;;;;s4s13d15d16;s5s14d17d18;s6;s1;s2;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;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;6.3568,-.5173,0;7.1706,.6394,0;5.2002,.2965,0;6.1854,.4679,0;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;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.8642,-.603,0;6.8494,-.4315,0;6.4426,-1.0098,0;7.2563,.1468,0;7.0848,1.132,0;7.6632,.7251,0;5.2859,-.1961,0;5.1144,.7891,0;6.0996,.9605,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	DB15861_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15861_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15861_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15861_s0.sdf