CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00273 (229)

Formula C₁₂H₂₁NO₈S

MW 339.36

InChIKey KJADKKWYZYXHBB-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.3857

PSA 123.92

MR 71.7514

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.43238

PM7_Total_Energy_ev -4482.76502

PM7_Electronic_Energy_ev -34561.01957

PM7_Dipole_Debye 3.69478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.043

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 310.55

PM7_COSMO_Volue_cubic_ang 368.34

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 10.043

PM7_Energy_Gap_ev 10.243

PM7_Global_Hardness_ev 5.1215

PM7_Global_Softness_ev 0.19525529629991215

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.280375

PM7_Electrophilicity_ev 2.364655105925998

OPENEYE_Name [(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

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

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

InChI 1/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1

AuxInfo 1/1/N:8,9,10,11,1,12,2,3,4,6,7,5,13,14,15,16,21,17,18,19,20,22/E:(1,2)(3,4)(14,15)/F:m/E:m/CRV:22.6/rA:43cCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s6;s6;s7;s7;s5;;;;s1s5;s2s6;s3s6;s4s7;s5s7;s12;s13d14d15s21;s1;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-1.5931,2.0865,0;-1.0917,1.2125,0;-1.5959,.3392,0;-2.6042,.3489,0;-3.1084,1.2125,0;;-4.1854,.0047,0;1.7117,.3639,0;.309,-.9511,0;-4.7181,-1.6623,0;-5.1645,.2079,0;-4.139,2.6268,0;-5.9058,5.0514,0;-4.5087,4.8321,0;-6.1251,3.6542,0;-2.6014,2.0865,0;-.1055,1.0028,0;-.9213,-.4101,0;-3.2698,-.3975,0;-4.0855,.9998,0;-4.728,3.435,0;-5.3169,4.2432,0;-1.6795,2.579,0;-1.1229,2.2566,0;-1.5917,1.2132,0;-1.0986,.3915,0;-2.4019,-.1084,0;1.8157,-.1252,0;1.6078,.853,0;2.2008,.4679,0;.7845,-.7966,0;-.1665,-1.1056,0;.4635,-1.4266,0;-4.2418,-1.8145,0;-4.8703,-2.1385,0;-5.1943,-1.5101,0;-5.2662,-.2816,0;-5.0629,.6975,0;-5.6541,.3096,0;-4.5431,2.3323,0;-3.7349,2.9213,0;-6.403,4.9984,0;-5.7031,5.5084,0;

Duplicates DB00273

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00273.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00273.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00273.sdf

Formula	C₁₂H₂₁NO₈S
MW	339.36
InChIKey	KJADKKWYZYXHBB-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.3857
PSA	123.92
MR	71.7514
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.43238
PM7_Total_Energy_ev	-4482.76502
PM7_Electronic_Energy_ev	-34561.01957
PM7_Dipole_Debye	3.69478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.043
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	310.55
PM7_COSMO_Volue_cubic_ang	368.34
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	10.043
PM7_Energy_Gap_ev	10.243
PM7_Global_Hardness_ev	5.1215
PM7_Global_Softness_ev	0.19525529629991215
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.280375
PM7_Electrophilicity_ev	2.364655105925998
OPENEYE_Name	[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate
SMILES	C1C2C(C3C(O1)(OC(O3)(C)C)COS(=O)(=O)N)OC(O2)(C)C
Canonical_SMILES	NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C
InChI	1/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
AuxInfo	1/1/N:8,9,10,11,1,12,2,3,4,6,7,5,13,14,15,16,21,17,18,19,20,22/E:(1,2)(3,4)(14,15)/F:m/E:m/CRV:22.6/rA:43cCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;;s6;s6;s7;s7;s5;;;;s1s5;s2s6;s3s6;s4s7;s5s7;s12;s13d14d15s21;s1;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-1.5931,2.0865,0;-1.0917,1.2125,0;-1.5959,.3392,0;-2.6042,.3489,0;-3.1084,1.2125,0;;-4.1854,.0047,0;1.7117,.3639,0;.309,-.9511,0;-4.7181,-1.6623,0;-5.1645,.2079,0;-4.139,2.6268,0;-5.9058,5.0514,0;-4.5087,4.8321,0;-6.1251,3.6542,0;-2.6014,2.0865,0;-.1055,1.0028,0;-.9213,-.4101,0;-3.2698,-.3975,0;-4.0855,.9998,0;-4.728,3.435,0;-5.3169,4.2432,0;-1.6795,2.579,0;-1.1229,2.2566,0;-1.5917,1.2132,0;-1.0986,.3915,0;-2.4019,-.1084,0;1.8157,-.1252,0;1.6078,.853,0;2.2008,.4679,0;.7845,-.7966,0;-.1665,-1.1056,0;.4635,-1.4266,0;-4.2418,-1.8145,0;-4.8703,-2.1385,0;-5.1943,-1.5101,0;-5.2662,-.2816,0;-5.0629,.6975,0;-5.6541,.3096,0;-4.5431,2.3323,0;-3.7349,2.9213,0;-6.403,4.9984,0;-5.7031,5.5084,0;
Duplicates	DB00273
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00273.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00273.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00273.sdf