CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3414_s0 (1238)

Formula C₂₃H₂₂N₂O₆S

MW 454.5

InChIKey NZDASSHFKWDBBU-XRXRYMQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 4

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 2.07

logP 2.3363

PSA 138.31

MR 120.877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.60007

PM7_Total_Energy_ev -5441.79454

PM7_Electronic_Energy_ev -47304.62857

PM7_Dipole_Debye 6.96234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 419.82

PM7_COSMO_Volue_cubic_ang 528.44

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 3.449579073100812

OPENEYE_Name (2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[[(2~{S})-3-oxo-3-phenoxy-2-phenyl-propanoyl]amino]-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)C(=O)Oc4ccccc4

Canonical_SMILES O=C([C@@H](C(=O)Oc1ccccc1)c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/f/h24,28H

InChI_3D 1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15-,16+,17-,20+/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,23,17,18,15,13,19,14,16,20,25,24,28,26,27,30,29,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(28,29)/F:21,22,1,2,3,4,5,6,7,8,9,10,11,12,23,17,18,15,13,19,14,16,20,25,24,28,26,30,27,29,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;s17;s18;s20;s20;s11s15s16;s13s18s19;s15s17;d13;d14;d15;d16;s14;s12s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s25;s30;/rC:-6.2604,.866,0;-3.366,5.3764,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-2.4985,4.8789,0;-4.2335,4.8789,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-2.4985,3.8737,0;-4.2335,3.8737,0;-4.25,.866,0;-3.366,3.366,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;;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;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-1.634,2.366,0;.5497,-2.3271,0;-3.366,2.366,0;1.9514,.3089,0;-6.7604,.866,0;-3.366,5.8764,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-2.0659,5.1296,0;-4.6662,5.1296,0;-4.509,2.1673,0;-4.509,-.4352,0;-2.0648,3.625,0;-4.6673,3.625,0;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;-1.25,-.433,0;.3462,-2.7839,0;

Duplicates ChEBI3414_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3414_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3414_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3414_s0.sdf

Formula	C₂₃H₂₂N₂O₆S
MW	454.5
InChIKey	NZDASSHFKWDBBU-XRXRYMQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	4
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	2.07
logP	2.3363
PSA	138.31
MR	120.877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.60007
PM7_Total_Energy_ev	-5441.79454
PM7_Electronic_Energy_ev	-47304.62857
PM7_Dipole_Debye	6.96234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	419.82
PM7_COSMO_Volue_cubic_ang	528.44
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	3.449579073100812
OPENEYE_Name	(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[[(2~{S})-3-oxo-3-phenoxy-2-phenyl-propanoyl]amino]-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)C(=O)Oc4ccccc4
Canonical_SMILES	O=C([C@@H](C(=O)Oc1ccccc1)c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/f/h24,28H
InChI_3D	1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15-,16+,17-,20+/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,23,17,18,15,13,19,14,16,20,25,24,28,26,27,30,29,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(28,29)/F:21,22,1,2,3,4,5,6,7,8,9,10,11,12,23,17,18,15,13,19,14,16,20,25,24,28,26,30,27,29,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;s17;s18;s20;s20;s11s15s16;s13s18s19;s15s17;d13;d14;d15;d16;s14;s12s16;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s25;s30;/rC:-6.2604,.866,0;-3.366,5.3764,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-2.4985,4.8789,0;-4.2335,4.8789,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-2.4985,3.8737,0;-4.2335,3.8737,0;-4.25,.866,0;-3.366,3.366,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;;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;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-1.634,2.366,0;.5497,-2.3271,0;-3.366,2.366,0;1.9514,.3089,0;-6.7604,.866,0;-3.366,5.8764,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-2.0659,5.1296,0;-4.6662,5.1296,0;-4.509,2.1673,0;-4.509,-.4352,0;-2.0648,3.625,0;-4.6673,3.625,0;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;-1.25,-.433,0;.3462,-2.7839,0;
Duplicates	ChEBI3414_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3414_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3414_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3414_s0.sdf