CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7270_p7 (3266)

Formula C₁₆H₂₁N₄O₈S

MW 429.42

InChIKey VQDKPBCISILESC-HXOXWNOWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.88

logP -2.4748

PSA 223.12

MR 104.752

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.74076

PM7_Total_Energy_ev -5534.54742

PM7_Electronic_Energy_ev -41068.63542

PM7_Dipole_Debye 20.99362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.453

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 434.56

PM7_COSMO_Volue_cubic_ang 483.33

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 5.453

PM7_Energy_Gap_ev 5.321

PM7_Global_Hardness_ev 2.6605

PM7_Global_Softness_ev 0.3758691975192633

PM7_Chemical_Potential_ev -2.7925

PM7_Electronigativity_ev 2.7925

PM7_Back_Donation_Energy_ev -0.665125

PM7_Electrophilicity_ev 1.4655245724487878

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES C1=CC(=O)N(C1=O)CCSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSCCN1C(=O)C=CC1=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/p-1/fC16H21N4O8S/h17-19H/q-1

InChI_3D 1S/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:11,9,1,2,12,13,10,14,16,15,5,3,4,7,6,8,18,19,20,17,23,21,22,25,27,24,26,28,29/E:(3,4)(12,13)(22,23)(24,25)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCNN+NNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5;s7;s9;;s12;;s6s14;s8s11;s3s4s12;s16;s6s10;s5s15;d3;d4;d5;d6;d7;d8;s7;s8;s13s14;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s19;s20;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.9945,5.6789,0;.4916,7.5426,0;-.3782,10.0413,0;4.9929,6.6834,0;2.9945,5.6804,0;-.3767,9.0413,0;3.9945,5.6819,0;.4993,2.5426,0;.4977,3.5426,0;.4947,5.5426,0;.4932,6.5426,0;4.9945,5.6834,0;.5008,1.5426,0;5.9945,5.685,0;-.3752,8.0413,0;1.4932,6.5441,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.4958,4.8121,0;1.3569,8.0439,0;.487,10.5426,0;4.1262,7.1821,0;-1.245,10.5399,0;5.8582,7.1848,0;.4962,4.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9952,5.1804,0;2.9937,6.1804,0;.1233,9.042,0;-.8767,9.0405,0;3.9952,5.1819,0;3.9937,6.1819,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.9947,5.5434,0;-.0053,5.5418,0;-.0068,6.5418,0;4.9952,5.1834,0;5.9952,5.185,0;5.9937,6.185,0;-.8078,7.7906,0;1.7425,6.9775,0;6.4945,5.6857,0;

Duplicates ChEBI7270_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p7.sdf

Formula	C₁₆H₂₁N₄O₈S
MW	429.42
InChIKey	VQDKPBCISILESC-HXOXWNOWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.88
logP	-2.4748
PSA	223.12
MR	104.752
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.74076
PM7_Total_Energy_ev	-5534.54742
PM7_Electronic_Energy_ev	-41068.63542
PM7_Dipole_Debye	20.99362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.453
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	434.56
PM7_COSMO_Volue_cubic_ang	483.33
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	5.453
PM7_Energy_Gap_ev	5.321
PM7_Global_Hardness_ev	2.6605
PM7_Global_Softness_ev	0.3758691975192633
PM7_Chemical_Potential_ev	-2.7925
PM7_Electronigativity_ev	2.7925
PM7_Back_Donation_Energy_ev	-0.665125
PM7_Electrophilicity_ev	1.4655245724487878
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C1=CC(=O)N(C1=O)CCSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSCCN1C(=O)C=CC1=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/p-1/fC16H21N4O8S/h17-19H/q-1
InChI_3D	1S/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:11,9,1,2,12,13,10,14,16,15,5,3,4,7,6,8,18,19,20,17,23,21,22,25,27,24,26,28,29/E:(3,4)(12,13)(22,23)(24,25)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCNN+NNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5;s7;s9;;s12;;s6s14;s8s11;s3s4s12;s16;s6s10;s5s15;d3;d4;d5;d6;d7;d8;s7;s8;s13s14;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s19;s20;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.9945,5.6789,0;.4916,7.5426,0;-.3782,10.0413,0;4.9929,6.6834,0;2.9945,5.6804,0;-.3767,9.0413,0;3.9945,5.6819,0;.4993,2.5426,0;.4977,3.5426,0;.4947,5.5426,0;.4932,6.5426,0;4.9945,5.6834,0;.5008,1.5426,0;5.9945,5.685,0;-.3752,8.0413,0;1.4932,6.5441,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.4958,4.8121,0;1.3569,8.0439,0;.487,10.5426,0;4.1262,7.1821,0;-1.245,10.5399,0;5.8582,7.1848,0;.4962,4.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9952,5.1804,0;2.9937,6.1804,0;.1233,9.042,0;-.8767,9.0405,0;3.9952,5.1819,0;3.9937,6.1819,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.9947,5.5434,0;-.0053,5.5418,0;-.0068,6.5418,0;4.9952,5.1834,0;5.9952,5.185,0;5.9937,6.185,0;-.8078,7.7906,0;1.7425,6.9775,0;6.4945,5.6857,0;
Duplicates	ChEBI7270_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p7.sdf