CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7678_p7_t0 (3438)

Formula C₁₅H₁₉N₄O₈S

MW 415.4

InChIKey LSRDVUINCBDNAZ-PXHUHICUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.47

logP -1.2852

PSA 229.27

MR 99.0108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.43933

PM7_Total_Energy_ev -5384.5676

PM7_Electronic_Energy_ev -41561.6394

PM7_Dipole_Debye 6.56357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.954

PM7_LUMO_Energy_ev 1.025

PM7_COSMO_Area_square_ang 378.94

PM7_COSMO_Volue_cubic_ang 445.49

PM7_Electron_Affinity_ev -1.025

PM7_Ionization_Energy_ev 5.954

PM7_Energy_Gap_ev 6.979

PM7_Global_Hardness_ev 3.4895

PM7_Global_Softness_ev 0.2865740077374982

PM7_Chemical_Potential_ev -2.4645

PM7_Electronigativity_ev 2.4645

PM7_Back_Donation_Energy_ev -0.872375

PM7_Electrophilicity_ev 0.8702909084396045

OPENEYE_Name (6~{R},7~{R})-7-[[(5~{R})-5-azaniumyl-5-carboxylato-pentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)[O-])[NH3+])COC(=O)N)C(=O)[O-]

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N)CCC[C@H](C(=O)O)[NH3+]

InChI 1/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/p-1/fC15H19N4O8S/h16,18H,17H2/q-1

InChI_3D 1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/p+1/t7-,9-,12-/m1/s1

AuxInfo 1/1/N:13,14,12,11,8,2,15,5,9,1,3,10,6,4,7,18,17,19,16,22,20,23,26,21,25,24,27,28/E:(22,23)(24,25)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNNN+NOOOOOO-O-OSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s9;s2;s5;s12;s13;s6s14;s1s3s10;s7;s15;s5s9;d3;d4;d5;d6;d7;s4;s6;s7s11;s8s10;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s18;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.2429,2.8718,0;2.5973,-.504,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;3.4626,-1.0053,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.3769,3.3718,0;2.5988,.496,0;-.0079,-2.0011,0;-9.1089,3.3718,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,1.3718,0;-7.2429,2.3718,0;-8.2429,1.3718,0;3.896,-.7559,0;3.4618,-1.5053,0;-9.2429,1.3718,0;-9.2429,2.3718,0;-3.9929,.5728,0;-9.7429,1.8718,0;

Duplicates ChEBI7678_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p7_t0.sdf

Formula	C₁₅H₁₉N₄O₈S
MW	415.4
InChIKey	LSRDVUINCBDNAZ-PXHUHICUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.47
logP	-1.2852
PSA	229.27
MR	99.0108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.43933
PM7_Total_Energy_ev	-5384.5676
PM7_Electronic_Energy_ev	-41561.6394
PM7_Dipole_Debye	6.56357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.954
PM7_LUMO_Energy_ev	1.025
PM7_COSMO_Area_square_ang	378.94
PM7_COSMO_Volue_cubic_ang	445.49
PM7_Electron_Affinity_ev	-1.025
PM7_Ionization_Energy_ev	5.954
PM7_Energy_Gap_ev	6.979
PM7_Global_Hardness_ev	3.4895
PM7_Global_Softness_ev	0.2865740077374982
PM7_Chemical_Potential_ev	-2.4645
PM7_Electronigativity_ev	2.4645
PM7_Back_Donation_Energy_ev	-0.872375
PM7_Electrophilicity_ev	0.8702909084396045
OPENEYE_Name	(6~{R},7~{R})-7-[[(5~{R})-5-azaniumyl-5-carboxylato-pentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)[O-])[NH3+])COC(=O)N)C(=O)[O-]
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N)CCC[C@H](C(=O)O)[NH3+]
InChI	1/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/p-1/fC15H19N4O8S/h16,18H,17H2/q-1
InChI_3D	1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/p+1/t7-,9-,12-/m1/s1
AuxInfo	1/1/N:13,14,12,11,8,2,15,5,9,1,3,10,6,4,7,18,17,19,16,22,20,23,26,21,25,24,27,28/E:(22,23)(24,25)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNNN+NOOOOOO-O-OSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s9;s2;s5;s12;s13;s6s14;s1s3s10;s7;s15;s5s9;d3;d4;d5;d6;d7;s4;s6;s7s11;s8s10;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s18;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.2429,2.8718,0;2.5973,-.504,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;3.4626,-1.0053,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.3769,3.3718,0;2.5988,.496,0;-.0079,-2.0011,0;-9.1089,3.3718,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,1.3718,0;-7.2429,2.3718,0;-8.2429,1.3718,0;3.896,-.7559,0;3.4618,-1.5053,0;-9.2429,1.3718,0;-9.2429,2.3718,0;-3.9929,.5728,0;-9.7429,1.8718,0;
Duplicates	ChEBI7678_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p7_t0.sdf