CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32287_m1_p0 (10207)

Formula C₂₁H₂₃N₃O₇S

MW 461.49

InChIKey ZKUKMWMSYCIYRD-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 1.8606

PSA 170.38

MR 117.139

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.41607

PM7_Total_Energy_ev -5690.49954

PM7_Electronic_Energy_ev -48081.3512

PM7_Dipole_Debye 2.16358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 436.19

PM7_COSMO_Volue_cubic_ang 526.03

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.924175169670021

OPENEYE_Name (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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-carboxylate

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCc4c(oc(=O)o4)C)(C)C)N

Canonical_SMILES O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C

InChI 1/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,20,7,6,8,21,13,14,12,9,15,11,10,16,23,24,22,28,25,27,26,31,29,30,32/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s9;s11;s13;s14;s7;s16;s16;s8;s6s12;s9s14s15;s21;s12s13;d9;d10;d11;d12;s7s10;s8s10;s11s20;s15s16;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s24;/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;-1.243,-4.3588,0;-.2641,-4.1541,0;0,-1.0001,0;-.4343,-5.7647,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-1.9849,-3.6883,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;-.2283,-6.7432,0;2.1318,-3.0319,0;-1,1.7321,0;-1.3482,-5.3547,0;.2385,-5.0189,0;.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;-2.3201,-4.0593,0;-1.6496,-3.3174,0;-2.3558,-3.353,0;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;-.314,-3.0372,0;.5995,-3.4441,0;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;

Duplicates ChEBI32287_m1_p0;ChEBI135748_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p0.sdf

Formula	C₂₁H₂₃N₃O₇S
MW	461.49
InChIKey	ZKUKMWMSYCIYRD-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	1.8606
PSA	170.38
MR	117.139
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.41607
PM7_Total_Energy_ev	-5690.49954
PM7_Electronic_Energy_ev	-48081.3512
PM7_Dipole_Debye	2.16358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	436.19
PM7_COSMO_Volue_cubic_ang	526.03
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.924175169670021
OPENEYE_Name	(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (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-carboxylate
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCc4c(oc(=O)o4)C)(C)C)N
Canonical_SMILES	O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C
InChI	1/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,20,7,6,8,21,13,14,12,9,15,11,10,16,23,24,22,28,25,27,26,31,29,30,32/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s9;s11;s13;s14;s7;s16;s16;s8;s6s12;s9s14s15;s21;s12s13;d9;d10;d11;d12;s7s10;s8s10;s11s20;s15s16;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s24;/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;-1.243,-4.3588,0;-.2641,-4.1541,0;0,-1.0001,0;-.4343,-5.7647,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-1.9849,-3.6883,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;-.2283,-6.7432,0;2.1318,-3.0319,0;-1,1.7321,0;-1.3482,-5.3547,0;.2385,-5.0189,0;.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;-2.3201,-4.0593,0;-1.6496,-3.3174,0;-2.3558,-3.353,0;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;-.314,-3.0372,0;.5995,-3.4441,0;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;
Duplicates	ChEBI32287_m1_p0;ChEBI135748_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p0.sdf