CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13405_s0 (11149)

Formula C₁₃H₁₉ClN₂O₅S₂

MW 382.88

InChIKey SMNOERSLNYGGOU-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 4.0389

PSA 123.53

MR 86.2874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.09547

PM7_Total_Energy_ev -4322.35968

PM7_Electronic_Energy_ev -32538.7163

PM7_Dipole_Debye 7.06523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 339.81

PM7_COSMO_Volue_cubic_ang 410.63

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 3.5654136042832807

OPENEYE_Name 4-chloro-~{N}1-methyl-~{N}1-[[(2~{R})-2-methyltetrahydrofuran-2-yl]methyl]benzene-1,3-disulfonamide

SMILES c1cc(c(cc1S(=O)(=O)N(C)CC2(CCCO2)C)S(=O)(=O)N)Cl

Canonical_SMILES Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)N(C[C@@]1(C)CCCO1)C

InChI 1/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)/f/h15H2

InChI_3D 1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)/t13-/m1/s1

AuxInfo 1/1/N:11,12,7,1,2,8,9,3,13,4,6,5,10,23,14,15,16,17,18,19,20,21,22/E:(17,18)(19,20)/F:m/E:m/CRV:22.6,23.6/rA:42cCCCCCCCCCCCCCNNOOOOOSSClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s10;;s10;;s12s13;;;;;s9s10;s5s14d16d17;s4s15d18d19;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.317,4.4141,0;-.1847,5.2851,0;1.8204,5.28,0;1.317,4.4159,0;1.3188,6.151,0;.3136,6.158,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9108,.2372,0;3.3151,2.6817,0;1.8142,1.8173,0;2.3257,7.879,0;2.3151,2.6828,0;2.6862,6.5116,0;.9582,7.5185,0;2.6826,4.0484,0;.9495,3.0503,0;.5008,1.5426,0;1.8222,7.015,0;1.8161,3.5493,0;-.1854,7.0246,0;.0671,3.981,0;-.6847,5.2842,0;2.3204,5.2787,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;3.3157,3.1817,0;3.3146,2.1817,0;3.8151,2.6812,0;1.3815,2.0678,0;2.247,1.5668,0;2.8257,7.877,0;2.0774,8.3131,0;

Duplicates DB13405_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13405_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13405_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13405_s0.sdf

Formula	C₁₃H₁₉ClN₂O₅S₂
MW	382.88
InChIKey	SMNOERSLNYGGOU-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	4.0389
PSA	123.53
MR	86.2874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.09547
PM7_Total_Energy_ev	-4322.35968
PM7_Electronic_Energy_ev	-32538.7163
PM7_Dipole_Debye	7.06523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	339.81
PM7_COSMO_Volue_cubic_ang	410.63
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	3.5654136042832807
OPENEYE_Name	4-chloro-~{N}1-methyl-~{N}1-[[(2~{R})-2-methyltetrahydrofuran-2-yl]methyl]benzene-1,3-disulfonamide
SMILES	c1cc(c(cc1S(=O)(=O)N(C)CC2(CCCO2)C)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)N(C[C@@]1(C)CCCO1)C
InChI	1/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)/f/h15H2
InChI_3D	1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)/t13-/m1/s1
AuxInfo	1/1/N:11,12,7,1,2,8,9,3,13,4,6,5,10,23,14,15,16,17,18,19,20,21,22/E:(17,18)(19,20)/F:m/E:m/CRV:22.6,23.6/rA:42cCCCCCCCCCCCCCNNOOOOOSSClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s10;;s10;;s12s13;;;;;s9s10;s5s14d16d17;s4s15d18d19;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.317,4.4141,0;-.1847,5.2851,0;1.8204,5.28,0;1.317,4.4159,0;1.3188,6.151,0;.3136,6.158,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9108,.2372,0;3.3151,2.6817,0;1.8142,1.8173,0;2.3257,7.879,0;2.3151,2.6828,0;2.6862,6.5116,0;.9582,7.5185,0;2.6826,4.0484,0;.9495,3.0503,0;.5008,1.5426,0;1.8222,7.015,0;1.8161,3.5493,0;-.1854,7.0246,0;.0671,3.981,0;-.6847,5.2842,0;2.3204,5.2787,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;3.3157,3.1817,0;3.3146,2.1817,0;3.8151,2.6812,0;1.3815,2.0678,0;2.247,1.5668,0;2.8257,7.877,0;2.0774,8.3131,0;
Duplicates	DB13405_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13405_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13405_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13405_s0.sdf