CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01606 (1836)

Formula C₁₀H₁₂N₄O₅S

MW 300.29

InChIKey LPQZKKCYTLCDGQ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.04

logP -0.5045

PSA 130.84

MR 68.4898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.51877

PM7_Total_Energy_ev -3785.46151

PM7_Electronic_Energy_ev -26196.18452

PM7_Dipole_Debye 4.99009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 261.83

PM7_COSMO_Volue_cubic_ang 311.93

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 10.054

PM7_Global_Hardness_ev 5.027

PM7_Global_Softness_ev 0.1989258006763477

PM7_Chemical_Potential_ev -5.43

PM7_Electronigativity_ev 5.43

PM7_Back_Donation_Energy_ev -1.25675

PM7_Electrophilicity_ev 2.9326536701810224

OPENEYE_Name (2~{S},3~{S},5~{R})-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1cn(nn1)CC2(C(N3C(=O)CC3S2(=O)=O)C(=O)O)C

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1

InChI 1/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1

AuxInfo 1/1/N:9,1,2,5,10,3,7,6,4,8,11,12,13,14,15,16,19,17,18,20/E:(16,17)(18,19)/F:9,1,2,5,10,3,7,6,4,8,11,12,13,14,15,19,16,17,18,20/E:(18,19)/CRV:20.6/rA:32cCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHH/rB:d1;;;s3;s4;s5;s6;s8;s8;s1;d11;s2s10s12;s3s6s7;d3;d4;;;s4;s7s8d17d18;s1;s2;s5;s5;s6;s7;s9;s9;s9;s10;s10;s19;/rC:6.065,-2.9986,0;5.5615,-2.1346,0;0,-1.0001,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.8395,-1.6714,0;5.3958,-3.7438,0;4.4793,-3.3399,0;4.5826,-2.3406,0;1,-1.0001,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.5448,1.2225,0;2.8175,.8088,0;2.1318,-3.0319,0;1.9514,.3089,0;6.5624,-3.0495,0;5.7645,-1.6777,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.5049,-2.0429,0;4.1741,-1.2999,0;2.6291,-2.9797,0;

Duplicates DB01606

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01606.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01606.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01606.sdf

Formula	C₁₀H₁₂N₄O₅S
MW	300.29
InChIKey	LPQZKKCYTLCDGQ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.04
logP	-0.5045
PSA	130.84
MR	68.4898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.51877
PM7_Total_Energy_ev	-3785.46151
PM7_Electronic_Energy_ev	-26196.18452
PM7_Dipole_Debye	4.99009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	261.83
PM7_COSMO_Volue_cubic_ang	311.93
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	10.054
PM7_Global_Hardness_ev	5.027
PM7_Global_Softness_ev	0.1989258006763477
PM7_Chemical_Potential_ev	-5.43
PM7_Electronigativity_ev	5.43
PM7_Back_Donation_Energy_ev	-1.25675
PM7_Electrophilicity_ev	2.9326536701810224
OPENEYE_Name	(2~{S},3~{S},5~{R})-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1cn(nn1)CC2(C(N3C(=O)CC3S2(=O)=O)C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1
InChI	1/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
AuxInfo	1/1/N:9,1,2,5,10,3,7,6,4,8,11,12,13,14,15,16,19,17,18,20/E:(16,17)(18,19)/F:9,1,2,5,10,3,7,6,4,8,11,12,13,14,15,19,16,17,18,20/E:(18,19)/CRV:20.6/rA:32cCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHH/rB:d1;;;s3;s4;s5;s6;s8;s8;s1;d11;s2s10s12;s3s6s7;d3;d4;;;s4;s7s8d17d18;s1;s2;s5;s5;s6;s7;s9;s9;s9;s10;s10;s19;/rC:6.065,-2.9986,0;5.5615,-2.1346,0;0,-1.0001,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.8395,-1.6714,0;5.3958,-3.7438,0;4.4793,-3.3399,0;4.5826,-2.3406,0;1,-1.0001,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.5448,1.2225,0;2.8175,.8088,0;2.1318,-3.0319,0;1.9514,.3089,0;6.5624,-3.0495,0;5.7645,-1.6777,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.5049,-2.0429,0;4.1741,-1.2999,0;2.6291,-2.9797,0;
Duplicates	DB01606
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01606.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01606.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01606.sdf