CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02894 (3171)

Formula C₉H₁₅NO₁₀S₂

MW 361.34

InChIKey GGOAQSGCBDRTHT-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.24

logP 0.9752

PSA 166.44

MR 66.2564

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.38847

PM7_Total_Energy_ev -4799.99461

PM7_Electronic_Energy_ev -34489.89013

PM7_Dipole_Debye 7.1411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.751

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 301.11

PM7_COSMO_Volue_cubic_ang 347.72

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 10.751

PM7_Energy_Gap_ev 10.077

PM7_Global_Hardness_ev 5.0385

PM7_Global_Softness_ev 0.19847176739108863

PM7_Chemical_Potential_ev -5.7125

PM7_Electronigativity_ev 5.7125

PM7_Back_Donation_Energy_ev -1.259625

PM7_Electrophilicity_ev 3.238330480301677

OPENEYE_Name [(1~{S},2~{S},6~{R},9~{S})-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate

SMILES C1C2C(C3C(O1)(OC(O3)(C)C)COS(=O)(=O)N)OS(=O)(=O)O2

Canonical_SMILES NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OS(=O)(=O)O3

InChI 1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/f/h10H2

InChI_3D 1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1

AuxInfo 1/1/N:7,8,1,9,2,3,4,6,5,10,13,14,11,12,15,20,16,17,18,19,22,21/E:(1,2)(11,12)(13,14)/F:m/E:m/CRV:21.6,22.6/rA:37cCCCCCCCCCNOOOOOOOOOOSSHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s6;s5;;;;;;s1s5;s4s6;s2;s3;s5s6;s9;d11d12s17s18;s10d13d14s20;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:2.5923,2.0818,0;3.0937,1.2078,0;2.5895,.3345,0;1.5812,.3442,0;1.077,1.2078,0;;-.5327,-1.667,0;-.9791,.2032,0;.0464,2.6221,0;-1.7204,5.0467,0;5.1635,.2033,0;4.4944,-.9558,0;-1.9397,3.6495,0;-.3233,4.8274,0;1.584,2.0818,0;.9156,-.4022,0;4.0799,.9981,0;3.2641,-.4148,0;.0999,.9951,0;-.5426,3.4303,0;4.1854,-.0047,0;-1.1315,4.2385,0;2.5059,2.5743,0;3.0625,2.2519,0;2.5937,1.2085,0;3.0868,.3868,0;1.7835,-.1131,0;-.0564,-1.8192,0;-1.0089,-1.5148,0;-.6848,-2.1432,0;-1.0808,-.2863,0;-.8775,.6928,0;-1.4687,.3049,0;-.3577,2.3276,0;.4505,2.9166,0;-1.5177,5.5037,0;-2.2176,4.9937,0;

Duplicates DB02894

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02894.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02894.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02894.sdf

Formula	C₉H₁₅NO₁₀S₂
MW	361.34
InChIKey	GGOAQSGCBDRTHT-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.24
logP	0.9752
PSA	166.44
MR	66.2564
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.38847
PM7_Total_Energy_ev	-4799.99461
PM7_Electronic_Energy_ev	-34489.89013
PM7_Dipole_Debye	7.1411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.751
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	301.11
PM7_COSMO_Volue_cubic_ang	347.72
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	10.751
PM7_Energy_Gap_ev	10.077
PM7_Global_Hardness_ev	5.0385
PM7_Global_Softness_ev	0.19847176739108863
PM7_Chemical_Potential_ev	-5.7125
PM7_Electronigativity_ev	5.7125
PM7_Back_Donation_Energy_ev	-1.259625
PM7_Electrophilicity_ev	3.238330480301677
OPENEYE_Name	[(1~{S},2~{S},6~{R},9~{S})-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate
SMILES	C1C2C(C3C(O1)(OC(O3)(C)C)COS(=O)(=O)N)OS(=O)(=O)O2
Canonical_SMILES	NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OS(=O)(=O)O3
InChI	1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/f/h10H2
InChI_3D	1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
AuxInfo	1/1/N:7,8,1,9,2,3,4,6,5,10,13,14,11,12,15,20,16,17,18,19,22,21/E:(1,2)(11,12)(13,14)/F:m/E:m/CRV:21.6,22.6/rA:37cCCCCCCCCCNOOOOOOOOOOSSHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s6;s6;s5;;;;;;s1s5;s4s6;s2;s3;s5s6;s9;d11d12s17s18;s10d13d14s20;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:2.5923,2.0818,0;3.0937,1.2078,0;2.5895,.3345,0;1.5812,.3442,0;1.077,1.2078,0;;-.5327,-1.667,0;-.9791,.2032,0;.0464,2.6221,0;-1.7204,5.0467,0;5.1635,.2033,0;4.4944,-.9558,0;-1.9397,3.6495,0;-.3233,4.8274,0;1.584,2.0818,0;.9156,-.4022,0;4.0799,.9981,0;3.2641,-.4148,0;.0999,.9951,0;-.5426,3.4303,0;4.1854,-.0047,0;-1.1315,4.2385,0;2.5059,2.5743,0;3.0625,2.2519,0;2.5937,1.2085,0;3.0868,.3868,0;1.7835,-.1131,0;-.0564,-1.8192,0;-1.0089,-1.5148,0;-.6848,-2.1432,0;-1.0808,-.2863,0;-.8775,.6928,0;-1.4687,.3049,0;-.3577,2.3276,0;.4505,2.9166,0;-1.5177,5.5037,0;-2.2176,4.9937,0;
Duplicates	DB02894
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02894.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02894.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02894.sdf