CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01000_p0 (1173)

Formula C₁₅H₂₃N₃O₄S

MW 341.42

InChIKey HGBLNBBNRORJKI-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP 1.3088

PSA 138.03

MR 90.0359

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.37974

PM7_Total_Energy_ev -4069.76371

PM7_Electronic_Energy_ev -32212.42335

PM7_Dipole_Debye 4.22553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 329.83

PM7_COSMO_Volue_cubic_ang 402.5

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.8795320738137082

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

SMILES C1(=O)C(C2N1C(C(S2)(C)C)C(=O)O)NC(=O)C3(CCCCC3)N

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)C1(N)CCCCC1

InChI 1/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/f/h17,20H

InChI_3D 1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1

AuxInfo 1/1/N:14,15,4,5,6,7,8,9,10,1,11,3,2,13,12,17,18,16,19,21,22,20,23/E:(1,2)(4,5)(6,7)(20,21)/F:14,15,4,5,6,7,8,9,10,1,11,3,2,13,12,17,18,16,19,22,21,20,23/E:(1,2)(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1;s3;s9;s2s7s8;s10;s13;s13;s1s10s11;s12;s2s9;d1;d2;d3;s3;s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s17;s17;s18;s22;/rC:0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;-4.7875,-.4293,0;-3.8481,-.7722,0;-4.966,.5547,0;-3.0794,-.1245,0;-4.1972,1.2024,0;;1.9511,-1.3093,0;1.0001,0,0;-3.25,.866,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;1,-1.0001,0;-2.9529,2.5906,0;-1,0,0;-.7071,-1.7072,0;-1,1.7321,0;2.1318,-3.0319,0;.5497,-2.3271,0;1.9514,.3089,0;-5.2875,-.4307,0;-4.8738,-.9218,0;-4.0981,-1.2052,0;-3.4648,-1.0932,0;-5.2172,.987,0;-5.4351,.3819,0;-2.8294,-.5575,0;-2.6092,.0456,0;-3.9498,1.6368,0;-4.5815,1.5222,0;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;-2.4837,2.7635,0;-3.3372,2.9105,0;-1.25,-.433,0;.3462,-2.7839,0;

Duplicates DB01000_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01000_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01000_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01000_p0.sdf

Formula	C₁₅H₂₃N₃O₄S
MW	341.42
InChIKey	HGBLNBBNRORJKI-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	1.3088
PSA	138.03
MR	90.0359
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.37974
PM7_Total_Energy_ev	-4069.76371
PM7_Electronic_Energy_ev	-32212.42335
PM7_Dipole_Debye	4.22553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	329.83
PM7_COSMO_Volue_cubic_ang	402.5
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.8795320738137082
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C1(=O)C(C2N1C(C(S2)(C)C)C(=O)O)NC(=O)C3(CCCCC3)N
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)C1(N)CCCCC1
InChI	1/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/f/h17,20H
InChI_3D	1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1
AuxInfo	1/1/N:14,15,4,5,6,7,8,9,10,1,11,3,2,13,12,17,18,16,19,21,22,20,23/E:(1,2)(4,5)(6,7)(20,21)/F:14,15,4,5,6,7,8,9,10,1,11,3,2,13,12,17,18,16,19,22,21,20,23/E:(1,2)(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1;s3;s9;s2s7s8;s10;s13;s13;s1s10s11;s12;s2s9;d1;d2;d3;s3;s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s17;s17;s18;s22;/rC:0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;-4.7875,-.4293,0;-3.8481,-.7722,0;-4.966,.5547,0;-3.0794,-.1245,0;-4.1972,1.2024,0;;1.9511,-1.3093,0;1.0001,0,0;-3.25,.866,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;1,-1.0001,0;-2.9529,2.5906,0;-1,0,0;-.7071,-1.7072,0;-1,1.7321,0;2.1318,-3.0319,0;.5497,-2.3271,0;1.9514,.3089,0;-5.2875,-.4307,0;-4.8738,-.9218,0;-4.0981,-1.2052,0;-3.4648,-1.0932,0;-5.2172,.987,0;-5.4351,.3819,0;-2.8294,-.5575,0;-2.6092,.0456,0;-3.9498,1.6368,0;-4.5815,1.5222,0;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;-2.4837,2.7635,0;-3.3372,2.9105,0;-1.25,-.433,0;.3462,-2.7839,0;
Duplicates	DB01000_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01000_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01000_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01000_p0.sdf