CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00713 (791)

Formula C₁₉H₁₉N₃O₅S

MW 401.44

InChIKey UWYHMGVUTGAWSP-RVJKNMGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.2241

PSA 138.04

MR 105.734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.80223

PM7_Total_Energy_ev -4799.87328

PM7_Electronic_Energy_ev -40205.92852

PM7_Dipole_Debye 4.98637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 350.93

PM7_COSMO_Volue_cubic_ang 453.04

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 3.274032641998586

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

SMILES c1ccc(cc1)c2c(c(on2)C)C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1

InChI 1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/f/h20,25H

InChI_3D 1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,9,6,7,8,13,14,11,10,15,12,16,22,20,21,24,23,25,27,26,28/E:(2,3)(5,6)(7,8)(25,26)/F:17,18,19,1,2,3,4,5,9,6,7,8,13,14,11,10,15,12,16,22,20,21,24,23,27,25,26,28/E:(2,3)(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;;s7;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;d10;d11;d12;s9s20;s12;s15s16;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s27;/rC:-3.5199,1.9281,0;-2.7788,1.2567,0;-3.3147,2.9068,0;-1.8227,1.5672,0;-2.3587,3.2174,0;-1.6078,2.5491,0;.866,2.5,0;.0566,3.0897,0;1.6742,3.0888,0;0,-1.0001,0;.866,1.5,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;2.6247,2.7781,0;3.8398,.6707,0;3.2822,-1.1694,0;.365,4.0426,0;1,-1.0001,0;0,1,0;-.7071,-1.7072,0;1.7321,1,0;2.1318,-3.0319,0;1.3696,4.0417,0;.5497,-2.3271,0;1.9514,.3089,0;-3.9955,1.7736,0;-2.8835,.7678,0;-3.6867,3.2409,0;-1.4522,1.2315,0;-2.2561,3.7067,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;2.4694,2.3029,0;2.7801,3.2534,0;3.1,2.6228,0;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;-.433,1.25,0;.3462,-2.7839,0;

Duplicates DB00713

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00713.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00713.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00713.sdf

Formula	C₁₉H₁₉N₃O₅S
MW	401.44
InChIKey	UWYHMGVUTGAWSP-RVJKNMGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.2241
PSA	138.04
MR	105.734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.80223
PM7_Total_Energy_ev	-4799.87328
PM7_Electronic_Energy_ev	-40205.92852
PM7_Dipole_Debye	4.98637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	350.93
PM7_COSMO_Volue_cubic_ang	453.04
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	3.274032641998586
OPENEYE_Name	(2~{S},5~{R},6~{R})-3,3-dimethyl-6-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc(cc1)c2c(c(on2)C)C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1
InChI	1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/f/h20,25H
InChI_3D	1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,9,6,7,8,13,14,11,10,15,12,16,22,20,21,24,23,25,27,26,28/E:(2,3)(5,6)(7,8)(25,26)/F:17,18,19,1,2,3,4,5,9,6,7,8,13,14,11,10,15,12,16,22,20,21,24,23,27,25,26,28/E:(2,3)(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;;s7;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;d10;d11;d12;s9s20;s12;s15s16;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s27;/rC:-3.5199,1.9281,0;-2.7788,1.2567,0;-3.3147,2.9068,0;-1.8227,1.5672,0;-2.3587,3.2174,0;-1.6078,2.5491,0;.866,2.5,0;.0566,3.0897,0;1.6742,3.0888,0;0,-1.0001,0;.866,1.5,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;2.6247,2.7781,0;3.8398,.6707,0;3.2822,-1.1694,0;.365,4.0426,0;1,-1.0001,0;0,1,0;-.7071,-1.7072,0;1.7321,1,0;2.1318,-3.0319,0;1.3696,4.0417,0;.5497,-2.3271,0;1.9514,.3089,0;-3.9955,1.7736,0;-2.8835,.7678,0;-3.6867,3.2409,0;-1.4522,1.2315,0;-2.2561,3.7067,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;2.4694,2.3029,0;2.7801,3.2534,0;3.1,2.6228,0;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;-.433,1.25,0;.3462,-2.7839,0;
Duplicates	DB00713
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00713.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00713.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00713.sdf