CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01607 (1837)

Formula C₁₅H₁₆N₂O₆S₂

MW 384.42

InChIKey OHKOGUYZJXTSFX-NVDLPXGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.8768

PSA 177.55

MR 94.3123

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.46907

PM7_Total_Energy_ev -4555.53566

PM7_Electronic_Energy_ev -34471.14563

PM7_Dipole_Debye 4.36976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 343.6

PM7_COSMO_Volue_cubic_ang 423.92

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 3.034844761624485

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[(2~{R})-2-carboxy-2-(3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1cscc1C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)C(=O)O

Canonical_SMILES O=C([C@@H](c1cscc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/f/h16,20,22H

InChI_3D 1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,15,9,10,7,5,11,8,6,12,17,16,20,18,21,23,19,22,24,25/E:(1,2)(20,21)(22,23)/F:13,14,1,2,3,4,15,9,10,7,5,11,8,6,12,17,16,20,18,23,21,22,19,24,25/E:(1,2)/rA:41cCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;s6;s9;s10;s12;s12;s4s7s8;s5s10s11;s7s9;d5;d6;d7;d8;s6;s8;s2s3;s11s12;s1;s2;s3;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s17;s22;s23;/rC:-4.8377,.0551,0;-5.7882,.3654,0;-4.8377,1.677,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-3.366,2.366,0;.5497,-2.3271,0;-1.634,2.366,0;-5.7929,1.3658,0;1.9514,.3089,0;-4.6832,-.4205,0;-6.1923,.0709,0;-4.6831,2.1525,0;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;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-2.5,.366,0;-1.25,-.433,0;.3462,-2.7839,0;-1.634,2.866,0;

Duplicates DB01607

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01607.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01607.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01607.sdf

Formula	C₁₅H₁₆N₂O₆S₂
MW	384.42
InChIKey	OHKOGUYZJXTSFX-NVDLPXGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.8768
PSA	177.55
MR	94.3123
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.46907
PM7_Total_Energy_ev	-4555.53566
PM7_Electronic_Energy_ev	-34471.14563
PM7_Dipole_Debye	4.36976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	343.6
PM7_COSMO_Volue_cubic_ang	423.92
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	3.034844761624485
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[(2~{R})-2-carboxy-2-(3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1cscc1C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)C(=O)O
Canonical_SMILES	O=C([C@@H](c1cscc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/f/h16,20,22H
InChI_3D	1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,15,9,10,7,5,11,8,6,12,17,16,20,18,21,23,19,22,24,25/E:(1,2)(20,21)(22,23)/F:13,14,1,2,3,4,15,9,10,7,5,11,8,6,12,17,16,20,18,23,21,22,19,24,25/E:(1,2)/rA:41cCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s5;s6;s9;s10;s12;s12;s4s7s8;s5s10s11;s7s9;d5;d6;d7;d8;s6;s8;s2s3;s11s12;s1;s2;s3;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s17;s22;s23;/rC:-4.8377,.0551,0;-5.7882,.3654,0;-4.8377,1.677,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-3.366,2.366,0;.5497,-2.3271,0;-1.634,2.366,0;-5.7929,1.3658,0;1.9514,.3089,0;-4.6832,-.4205,0;-6.1923,.0709,0;-4.6831,2.1525,0;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;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-2.5,.366,0;-1.25,-.433,0;.3462,-2.7839,0;-1.634,2.866,0;
Duplicates	DB01607
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01607.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01607.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01607.sdf