CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2968_s0_p0 (943)

Formula C₂₁H₂₇N₃O₇S

MW 465.52

InChIKey PFOLLRNADZZWEX-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

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 1.54

logP 2.3249

PSA 162.56

MR 118.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.69512

PM7_Total_Energy_ev -5745.69561

PM7_Electronic_Energy_ev -50234.87116

PM7_Dipole_Debye 7.02408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 444.6

PM7_COSMO_Volue_cubic_ang 541.84

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.7633287687265917

OPENEYE_Name [(1~{S})-1-ethoxycarbonyloxyethyl] (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)OC(C)OC(=O)OCC)(C)C)N

Canonical_SMILES CCOC(=O)O[C@H](OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)[C@@H](c1ccccc1)N)C

InChI 1/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11-,13+,14+,15-,18+/m0/s1

AuxInfo 1/1/N:17,18,15,16,19,1,2,3,4,5,21,6,20,11,12,9,7,13,8,10,14,23,24,22,27,25,26,28,30,29,31,32/E:(3,4)(7,8)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;s11;s12;s14;s14;;;s17;s6s9;s18;s7s12s13;s20;s9s11;d7;d8;d9;d10;s8s21;s10s19;s10s21;s13s14;s1;s2;s3;s4;s5;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;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;0,-1.0001,0;3.4665,-2.1846,0;-1.5,.866,0;6.0643,-3.6851,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;8.6624,-3.1856,0;3.8321,-4.5507,0;7.7963,-3.6854,0;-2.5,.866,0;4.3322,-3.6848,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;4.3326,-1.6848,0;-1,1.7321,0;6.0645,-2.6851,0;3.4663,-3.1846,0;6.9302,-4.1853,0;5.1981,-4.1849,0;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;1.7477,-1.766,0;.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;8.4125,-2.7525,0;8.9124,-3.6186,0;9.0955,-2.9357,0;4.265,-4.8008,0;3.3991,-4.3006,0;3.582,-4.9836,0;8.0462,-4.1185,0;7.5464,-3.2524,0;-2.5,.366,0;4.5823,-3.2518,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;

Duplicates ChEBI2968_s0_p0;ChEBI94363_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p0.sdf

Formula	C₂₁H₂₇N₃O₇S
MW	465.52
InChIKey	PFOLLRNADZZWEX-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
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	1.54
logP	2.3249
PSA	162.56
MR	118.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.69512
PM7_Total_Energy_ev	-5745.69561
PM7_Electronic_Energy_ev	-50234.87116
PM7_Dipole_Debye	7.02408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	444.6
PM7_COSMO_Volue_cubic_ang	541.84
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.7633287687265917
OPENEYE_Name	[(1~{S})-1-ethoxycarbonyloxyethyl] (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)OC(C)OC(=O)OCC)(C)C)N
Canonical_SMILES	CCOC(=O)O[C@H](OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)[C@@H](c1ccccc1)N)C
InChI	1/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11-,13+,14+,15-,18+/m0/s1
AuxInfo	1/1/N:17,18,15,16,19,1,2,3,4,5,21,6,20,11,12,9,7,13,8,10,14,23,24,22,27,25,26,28,30,29,31,32/E:(3,4)(7,8)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;s11;s12;s14;s14;;;s17;s6s9;s18;s7s12s13;s20;s9s11;d7;d8;d9;d10;s8s21;s10s19;s10s21;s13s14;s1;s2;s3;s4;s5;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;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;0,-1.0001,0;3.4665,-2.1846,0;-1.5,.866,0;6.0643,-3.6851,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;8.6624,-3.1856,0;3.8321,-4.5507,0;7.7963,-3.6854,0;-2.5,.866,0;4.3322,-3.6848,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;4.3326,-1.6848,0;-1,1.7321,0;6.0645,-2.6851,0;3.4663,-3.1846,0;6.9302,-4.1853,0;5.1981,-4.1849,0;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;1.7477,-1.766,0;.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;8.4125,-2.7525,0;8.9124,-3.6186,0;9.0955,-2.9357,0;4.265,-4.8008,0;3.3991,-4.3006,0;3.582,-4.9836,0;8.0462,-4.1185,0;7.5464,-3.2524,0;-2.5,.366,0;4.5823,-3.2518,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;
Duplicates	ChEBI2968_s0_p0;ChEBI94363_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p0.sdf