CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2968_s0_p7 (944)

Formula C₂₁H₂₈N₃O₇S

MW 466.53

InChIKey PFOLLRNADZZWEX-YNDFETMINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 0.9078

PSA 164.18

MR 120.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.84731

PM7_Total_Energy_ev -5752.72922

PM7_Electronic_Energy_ev -49929.2491

PM7_Dipole_Debye 23.01307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.714

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 462.05

PM7_COSMO_Volue_cubic_ang 542.75

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 11.714

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -7.932

PM7_Electronigativity_ev 7.932

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 8.317903754627181

OPENEYE_Name [(1~{R})-2-[[(2~{S},5~{R},6~{R})-2-[(1~{S})-1-ethoxycarbonyloxyethoxy]carbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OC(C)OC(=O)OCC)(C)C)[NH3+]

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)[NH3+])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)/p+1/fC21H28N3O7S/h22-23H/q+1

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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-3,1.866,0;-2,1.866,0;-1.25,-.433,0;-2.5,2.366,0;

Duplicates ChEBI2968_s0_p7;ChEBI94363_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p7.sdf

Formula	C₂₁H₂₈N₃O₇S
MW	466.53
InChIKey	PFOLLRNADZZWEX-YNDFETMINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	0.9078
PSA	164.18
MR	120.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.84731
PM7_Total_Energy_ev	-5752.72922
PM7_Electronic_Energy_ev	-49929.2491
PM7_Dipole_Debye	23.01307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.714
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	462.05
PM7_COSMO_Volue_cubic_ang	542.75
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	11.714
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-7.932
PM7_Electronigativity_ev	7.932
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	8.317903754627181
OPENEYE_Name	[(1~{R})-2-[[(2~{S},5~{R},6~{R})-2-[(1~{S})-1-ethoxycarbonyloxyethoxy]carbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OC(C)OC(=O)OCC)(C)C)[NH3+]
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)[NH3+])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)/p+1/fC21H28N3O7S/h22-23H/q+1
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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-3,1.866,0;-2,1.866,0;-1.25,-.433,0;-2.5,2.366,0;
Duplicates	ChEBI2968_s0_p7;ChEBI94363_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2968_s0_p7.sdf