CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7810_m1 (3487)

Formula C₁₉H₁₈N₃O₅S

MW 400.43

InChIKey UWYHMGVUTGAWSP-YUYJXPMKNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.2241

PSA 138.04

MR 105.734

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.55652

PM7_Total_Energy_ev -4788.52777

PM7_Electronic_Energy_ev -39553.04095

PM7_Dipole_Debye 19.60648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.151

PM7_LUMO_Energy_ev 1.296

PM7_COSMO_Area_square_ang 351.08

PM7_COSMO_Volue_cubic_ang 448.49

PM7_Electron_Affinity_ev -1.296

PM7_Ionization_Energy_ev 5.151

PM7_Energy_Gap_ev 6.447

PM7_Global_Hardness_ev 3.2235

PM7_Global_Softness_ev 0.3102218085931441

PM7_Chemical_Potential_ev -1.9275

PM7_Electronigativity_ev 1.9275

PM7_Back_Donation_Energy_ev -0.805875

PM7_Electrophilicity_ev 0.5762767566309912

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-carboxylate

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)/p-1/fC19H18N3O5S/h20H/q-1

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:17,18,19,1,2,3,4,5,9,6,7,8,13,14,11,10,15,12,16,22,20,21,25,24,23,26,27,28/E:(2,3)(5,6)(7,8)(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNO-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;;s7;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;s12;d10;d11;d12;s9s20;s15s16;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;2.1318,-3.0319,0;-.7071,-1.7072,0;1.7321,1,0;.5497,-2.3271,0;1.3696,4.0417,0;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;

Duplicates ChEBI7810_m1;ChEBI52132;ChEBI52134_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7810_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7810_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7810_m1.sdf

Formula	C₁₉H₁₈N₃O₅S
MW	400.43
InChIKey	UWYHMGVUTGAWSP-YUYJXPMKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.2241
PSA	138.04
MR	105.734
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.55652
PM7_Total_Energy_ev	-4788.52777
PM7_Electronic_Energy_ev	-39553.04095
PM7_Dipole_Debye	19.60648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.151
PM7_LUMO_Energy_ev	1.296
PM7_COSMO_Area_square_ang	351.08
PM7_COSMO_Volue_cubic_ang	448.49
PM7_Electron_Affinity_ev	-1.296
PM7_Ionization_Energy_ev	5.151
PM7_Energy_Gap_ev	6.447
PM7_Global_Hardness_ev	3.2235
PM7_Global_Softness_ev	0.3102218085931441
PM7_Chemical_Potential_ev	-1.9275
PM7_Electronigativity_ev	1.9275
PM7_Back_Donation_Energy_ev	-0.805875
PM7_Electrophilicity_ev	0.5762767566309912
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-carboxylate
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)/p-1/fC19H18N3O5S/h20H/q-1
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:17,18,19,1,2,3,4,5,9,6,7,8,13,14,11,10,15,12,16,22,20,21,25,24,23,26,27,28/E:(2,3)(5,6)(7,8)(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNO-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;;s7;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;s12;d10;d11;d12;s9s20;s15s16;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;2.1318,-3.0319,0;-.7071,-1.7072,0;1.7321,1,0;.5497,-2.3271,0;1.3696,4.0417,0;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;
Duplicates	ChEBI7810_m1;ChEBI52132;ChEBI52134_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7810_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7810_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7810_m1.sdf