CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00415_p0 (414)

Formula C₁₆H₁₉N₃O₄S

MW 349.4

InChIKey AVKUERGKIZMTKX-PGYIFSQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

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 -2.78

logP 1.3472

PSA 138.03

MR 92.5639

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.7993

PM7_Total_Energy_ev -4137.61107

PM7_Electronic_Energy_ev -31873.16531

PM7_Dipole_Debye 6.12446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 335.13

PM7_COSMO_Volue_cubic_ang 407.23

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 2.9521141520467835

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

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)N

Canonical_SMILES N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/f/h18,22H

InChI_3D 1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,16,10,11,9,7,12,8,13,18,19,17,22,20,21,23,24/E:(1,2)(4,5)(6,7)(22,23)/F:14,15,1,2,3,4,5,6,16,10,11,9,7,12,8,13,18,19,17,22,20,23,21,24/E:(1,2)(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s6s9;s7s11s12;s16;s9s10;d7;d8;d9;s8;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s23;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.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;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;.5497,-2.3271,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;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;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;.3462,-2.7839,0;

Duplicates DB00415_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00415_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00415_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00415_p0.sdf

Formula	C₁₆H₁₉N₃O₄S
MW	349.4
InChIKey	AVKUERGKIZMTKX-PGYIFSQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
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	-2.78
logP	1.3472
PSA	138.03
MR	92.5639
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.7993
PM7_Total_Energy_ev	-4137.61107
PM7_Electronic_Energy_ev	-31873.16531
PM7_Dipole_Debye	6.12446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	335.13
PM7_COSMO_Volue_cubic_ang	407.23
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	2.9521141520467835
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[(2~{R})-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)N
Canonical_SMILES	N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/f/h18,22H
InChI_3D	1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,16,10,11,9,7,12,8,13,18,19,17,22,20,21,23,24/E:(1,2)(4,5)(6,7)(22,23)/F:14,15,1,2,3,4,5,6,16,10,11,9,7,12,8,13,18,19,17,22,20,23,21,24/E:(1,2)(4,5)(6,7)/rA:43cCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s8;s10;s11;s13;s13;s6s9;s7s11s12;s16;s9s10;d7;d8;d9;s8;s12s13;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s23;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.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;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;.5497,-2.3271,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;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;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;.3462,-2.7839,0;
Duplicates	DB00415_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00415_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00415_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00415_p0.sdf