CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03550_p0 (3830)

Formula C₁₄H₂₁N₃O₆S

MW 359.4

InChIKey MIFYHUACUWQUKT-NVDLPXGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.56

logP 0.2294

PSA 175.33

MR 89.0767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.50274

PM7_Total_Energy_ev -4510.61711

PM7_Electronic_Energy_ev -35968.8334

PM7_Dipole_Debye 5.84197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 321.65

PM7_COSMO_Volue_cubic_ang 410

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 3.365418719649414

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[(5~{S})-5-amino-5-carboxy-pentanoyl]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)CCCC(C(=O)O)N

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

InChI 1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/f/h16,20,22H

InChI_3D 1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1

AuxInfo 1/1/N:9,10,12,13,11,14,3,5,6,1,7,4,2,8,16,17,15,20,18,21,23,19,22,24/E:(1,2)(20,21)(22,23)/F:9,10,12,13,11,14,3,5,6,1,7,4,2,8,16,17,15,20,18,23,21,22,19,24/E:(1,2)/rA:45cCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s8;s8;s3;s11;s12;s4s13;s1s6s7;s14;s3s5;d1;d2;d3;d4;s2;s4;s7s8;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s22;s23;/rC:0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-6.5,.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;-3.5,.866,0;-4.5,.866,0;-5.5,.866,0;1,-1.0001,0;-5.5,-.134,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-7,0,0;.5497,-2.3271,0;-7,1.7321,0;1.9514,.3089,0;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;-2.5,1.366,0;-2.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-4.5,1.366,0;-4.5,.366,0;-5.5,1.366,0;-5.933,-.384,0;-5.067,-.384,0;-1.25,-.433,0;.3462,-2.7839,0;-7.5,1.7321,0;

Duplicates DB03550_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p0.sdf

Formula	C₁₄H₂₁N₃O₆S
MW	359.4
InChIKey	MIFYHUACUWQUKT-NVDLPXGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.56
logP	0.2294
PSA	175.33
MR	89.0767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.50274
PM7_Total_Energy_ev	-4510.61711
PM7_Electronic_Energy_ev	-35968.8334
PM7_Dipole_Debye	5.84197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	321.65
PM7_COSMO_Volue_cubic_ang	410
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	3.365418719649414
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[(5~{S})-5-amino-5-carboxy-pentanoyl]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)CCCC(C(=O)O)N
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)CCC[C@@H](C(=O)O)N
InChI	1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/f/h16,20,22H
InChI_3D	1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1
AuxInfo	1/1/N:9,10,12,13,11,14,3,5,6,1,7,4,2,8,16,17,15,20,18,21,23,19,22,24/E:(1,2)(20,21)(22,23)/F:9,10,12,13,11,14,3,5,6,1,7,4,2,8,16,17,15,20,18,23,21,22,19,24/E:(1,2)/rA:45cCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s8;s8;s3;s11;s12;s4s13;s1s6s7;s14;s3s5;d1;d2;d3;d4;s2;s4;s7s8;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s22;s23;/rC:0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-6.5,.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;-3.5,.866,0;-4.5,.866,0;-5.5,.866,0;1,-1.0001,0;-5.5,-.134,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-7,0,0;.5497,-2.3271,0;-7,1.7321,0;1.9514,.3089,0;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;-2.5,1.366,0;-2.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-4.5,1.366,0;-4.5,.366,0;-5.5,1.366,0;-5.933,-.384,0;-5.067,-.384,0;-1.25,-.433,0;.3462,-2.7839,0;-7.5,1.7321,0;
Duplicates	DB03550_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p0.sdf