CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08430_t0 (8032)

Formula C₁₂H₁₅NO₇S

MW 317.31

InChIKey IXFOBQXJWRLXMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP -0.0986

PSA 165.11

MR 73.0577

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.22552

PM7_Total_Energy_ev -4103.09884

PM7_Electronic_Energy_ev -27069.66621

PM7_Dipole_Debye 7.48568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 305.13

PM7_COSMO_Volue_cubic_ang 344.08

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -5.335

PM7_Electronigativity_ev 5.335

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.7089164712014595

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenyl)sulfanyl-tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Sc2ccc(cc2)[N](=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2

InChI_3D 1S/C12H16NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2,(H,18,19)/t8-,9-,10+,11-,12+/m1/s1

AuxInfo 1/0/N:1,2,3,4,12,5,6,10,8,7,9,11,13,20,18,17,19,14,15,16,21/E:(1,2)(3,4)(18,19)/CRV:13.5/rA:36cCCCCCCCCCCCCN+O-OOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s5;s13;d13;s10s11;s7;s8;s9;s12;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s17;s18;s19;s20;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;5.5111,4.0602,0;5.8052,2.3533,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates DB08430_t0;DB08430_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08430_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08430_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08430_t0.sdf

Formula	C₁₂H₁₅NO₇S
MW	317.31
InChIKey	IXFOBQXJWRLXMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	-0.0986
PSA	165.11
MR	73.0577
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.22552
PM7_Total_Energy_ev	-4103.09884
PM7_Electronic_Energy_ev	-27069.66621
PM7_Dipole_Debye	7.48568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	305.13
PM7_COSMO_Volue_cubic_ang	344.08
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-5.335
PM7_Electronigativity_ev	5.335
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.7089164712014595
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenyl)sulfanyl-tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Sc2ccc(cc2)[N](=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2
InChI_3D	1S/C12H16NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2,(H,18,19)/t8-,9-,10+,11-,12+/m1/s1
AuxInfo	1/0/N:1,2,3,4,12,5,6,10,8,7,9,11,13,20,18,17,19,14,15,16,21/E:(1,2)(3,4)(18,19)/CRV:13.5/rA:36cCCCCCCCCCCCCN+O-OOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s5;s13;d13;s10s11;s7;s8;s9;s12;s6s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s17;s18;s19;s20;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.1654,3.1219,0;5.5111,4.0602,0;5.8052,2.3533,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	DB08430_t0;DB08430_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08430_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08430_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08430_t0.sdf