CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7270_p0 (3265)

Formula C₁₆H₂₂N₄O₈S

MW 430.43

InChIKey VQDKPBCISILESC-KPDWXSJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -6.3

logP -1.0577

PSA 221.5

MR 103.494

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.07856

PM7_Total_Energy_ev -5546.98319

PM7_Electronic_Energy_ev -42357.27709

PM7_Dipole_Debye 4.57282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.657

PM7_COSMO_Area_square_ang 423.36

PM7_COSMO_Volue_cubic_ang 491.27

PM7_Electron_Affinity_ev 1.657

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 3.824780009816295

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C1=CC(=O)N(C1=O)CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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

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)/f/h18-19,24,27H

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)/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:11,9,1,2,12,13,10,14,16,15,5,3,4,7,6,8,18,19,20,17,23,21,22,27,25,24,28,26,29/E:(3,4)(12,13)(22,23)/rA:51cCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;4.996,4.6835,0;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;5.8628,4.1848,0;-1.245,10.5399,0;4.1307,4.1821,0;.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;4.9937,6.1834,0;6.2451,5.2523,0;6.2438,6.1184,0;-.8078,7.7906,0;1.7425,6.9775,0;-1.2458,11.0399,0;4.1315,3.6821,0;

Duplicates ChEBI7270_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p0.sdf

Formula	C₁₆H₂₂N₄O₈S
MW	430.43
InChIKey	VQDKPBCISILESC-KPDWXSJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-6.3
logP	-1.0577
PSA	221.5
MR	103.494
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.07856
PM7_Total_Energy_ev	-5546.98319
PM7_Electronic_Energy_ev	-42357.27709
PM7_Dipole_Debye	4.57282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.657
PM7_COSMO_Area_square_ang	423.36
PM7_COSMO_Volue_cubic_ang	491.27
PM7_Electron_Affinity_ev	1.657
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	3.824780009816295
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C1=CC(=O)N(C1=O)CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSCCN1C(=O)C=CC1=O)CC[C@@H](C(=O)O)N
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)/f/h18-19,24,27H
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)/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:11,9,1,2,12,13,10,14,16,15,5,3,4,7,6,8,18,19,20,17,23,21,22,27,25,24,28,26,29/E:(3,4)(12,13)(22,23)/rA:51cCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;4.996,4.6835,0;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;5.8628,4.1848,0;-1.245,10.5399,0;4.1307,4.1821,0;.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;4.9937,6.1834,0;6.2451,5.2523,0;6.2438,6.1184,0;-.8078,7.7906,0;1.7425,6.9775,0;-1.2458,11.0399,0;4.1315,3.6821,0;
Duplicates	ChEBI7270_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7270_p0.sdf