CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03550_p7 (3831)

Formula C₁₄H₂₀N₃O₆S

MW 358.39

InChIKey MIFYHUACUWQUKT-VHRDIPRYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP -1.1877

PSA 176.95

MR 90.3344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.97481

PM7_Total_Energy_ev -4498.80388

PM7_Electronic_Energy_ev -35794.27873

PM7_Dipole_Debye 15.36159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.239

PM7_LUMO_Energy_ev 1.243

PM7_COSMO_Area_square_ang 310.71

PM7_COSMO_Volue_cubic_ang 400.53

PM7_Electron_Affinity_ev -1.243

PM7_Ionization_Energy_ev 6.239

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -2.498

PM7_Electronigativity_ev 2.498

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 0.8340021384656509

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[(5~{S})-5-azaniumyl-5-carboxylato-pentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES C1(=O)C(C2N1C(C(S2)(C)C)C(=O)[O-])NC(=O)CCCC(C(=O)[O-])[NH3+]

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)[NH3+]

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)/p-1/fC14H20N3O6S/h15-16H/q-1

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)/p+1/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:m/E:m/rA:44cCCCCCCCCCCCCCCNN+NOOOOO-O-SHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-5.5,1.866,0;;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;-3.5,.866,0;-4.5,.866,0;-5.5,.866,0;1,-1.0001,0;-6.5,.866,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-4.634,2.366,0;2.1318,-3.0319,0;-6.366,2.366,0;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,.366,0;-6.5,.366,0;-6.5,1.366,0;-1.25,-.433,0;-7,.866,0;

Duplicates DB03550_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p7.sdf

Formula	C₁₄H₂₀N₃O₆S
MW	358.39
InChIKey	MIFYHUACUWQUKT-VHRDIPRYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	-1.1877
PSA	176.95
MR	90.3344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.97481
PM7_Total_Energy_ev	-4498.80388
PM7_Electronic_Energy_ev	-35794.27873
PM7_Dipole_Debye	15.36159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.239
PM7_LUMO_Energy_ev	1.243
PM7_COSMO_Area_square_ang	310.71
PM7_COSMO_Volue_cubic_ang	400.53
PM7_Electron_Affinity_ev	-1.243
PM7_Ionization_Energy_ev	6.239
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-2.498
PM7_Electronigativity_ev	2.498
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	0.8340021384656509
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[(5~{S})-5-azaniumyl-5-carboxylato-pentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	C1(=O)C(C2N1C(C(S2)(C)C)C(=O)[O-])NC(=O)CCCC(C(=O)[O-])[NH3+]
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)[NH3+]
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)/p-1/fC14H20N3O6S/h15-16H/q-1
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)/p+1/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:m/E:m/rA:44cCCCCCCCCCCCCCCNN+NOOOOO-O-SHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-5.5,1.866,0;;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;-3.5,.866,0;-4.5,.866,0;-5.5,.866,0;1,-1.0001,0;-6.5,.866,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-4.634,2.366,0;2.1318,-3.0319,0;-6.366,2.366,0;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,.366,0;-6.5,.366,0;-6.5,1.366,0;-1.25,-.433,0;-7,.866,0;
Duplicates	DB03550_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03550_p7.sdf