CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17257_s0_p7 (6263)

Formula C₁₆H₂₄N₄O₁₀S₂

MW 496.51

InChIKey GOZJYXJJQVGDOJ-LPHMDJTQNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -6.85

logP -2.761

PSA 313.28

MR 115.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -518.39098

PM7_Total_Energy_ev -6346.08876

PM7_Electronic_Energy_ev -55875.20646

PM7_Dipole_Debye 10.37633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.66

PM7_LUMO_Energy_ev 3.054

PM7_COSMO_Area_square_ang 401.18

PM7_COSMO_Volue_cubic_ang 530.1

PM7_Electron_Affinity_ev -3.054

PM7_Ionization_Energy_ev 4.66

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -0.803

PM7_Electronigativity_ev 0.803

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 0.08358944775732434

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{S})-2-[[(2~{S})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-2-carboxylato-ethyl]disulfanyl]-1-carboxylato-ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)[O-])CSSCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CSSC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2/fC16H24N4O10S2/h17-20H/q-2

InChI_3D 1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p+2/t7-,8-,9+,10+/m0/s1

AuxInfo 1/1/N:9,10,7,8,11,12,13,14,15,16,1,2,3,4,5,6,17,18,19,20,21,22,23,27,24,28,25,29,26,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCN+N+NNOOOOOOO-O-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;;;s3s9;s4s10;s5s11;s6s12;s13;s14;s1s15;s2s16;d1;d2;d3;d4;d5;d6;s3;s4;s5;s6;s11;s12s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s17;s18;/rC:;3.4641,.4641,0;-.634,-3.0981,0;4.0981,3.5622,0;-.866,2.2321,0;4.3301,-1.7679,0;-.5,-.866,0;3.9641,1.3301,0;-1,-1.7321,0;4.4641,2.1962,0;.866,1.2321,0;2.5981,-.7679,0;-1.5,-2.5981,0;4.9641,3.0622,0;0,1.7321,0;3.4641,-1.2679,0;-2,-3.4641,0;5.4641,3.9282,0;-.5,.866,0;3.9641,-.4019,0;1,0,0;2.4641,.4641,0;.2321,-2.5981,0;3.2321,3.0622,0;-1.7321,1.7321,0;5.1962,-1.2679,0;-.634,-4.0981,0;4.0981,4.5622,0;-.866,3.2321,0;4.3301,-2.7679,0;1.7321,.7321,0;1.7321,-.2679,0;-.933,-.616,0;-.067,-1.116,0;4.3971,1.0801,0;3.5311,1.5801,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.8971,1.9462,0;4.0311,2.4462,0;.616,.799,0;1.116,1.6651,0;2.8481,-.3349,0;2.3481,-1.201,0;-1.933,-2.3481,0;5.3971,2.8122,0;.25,2.1651,0;3.2141,-1.701,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.8971,3.6782,0;5.0311,4.1782,0;-1,.866,0;4.4641,-.4019,0;-2.25,-3.8971,0;5.7141,4.3612,0;

Duplicates ChEBI17257_s0_p7;ChEBI58077_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p7.sdf

Formula	C₁₆H₂₄N₄O₁₀S₂
MW	496.51
InChIKey	GOZJYXJJQVGDOJ-LPHMDJTQNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-6.85
logP	-2.761
PSA	313.28
MR	115.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-518.39098
PM7_Total_Energy_ev	-6346.08876
PM7_Electronic_Energy_ev	-55875.20646
PM7_Dipole_Debye	10.37633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.66
PM7_LUMO_Energy_ev	3.054
PM7_COSMO_Area_square_ang	401.18
PM7_COSMO_Volue_cubic_ang	530.1
PM7_Electron_Affinity_ev	-3.054
PM7_Ionization_Energy_ev	4.66
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-0.803
PM7_Electronigativity_ev	0.803
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	0.08358944775732434
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{S})-2-[[(2~{S})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-2-carboxylato-ethyl]disulfanyl]-1-carboxylato-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)[O-])CSSCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CSSC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2/fC16H24N4O10S2/h17-20H/q-2
InChI_3D	1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p+2/t7-,8-,9+,10+/m0/s1
AuxInfo	1/1/N:9,10,7,8,11,12,13,14,15,16,1,2,3,4,5,6,17,18,19,20,21,22,23,27,24,28,25,29,26,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCN+N+NNOOOOOOO-O-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;;;s3s9;s4s10;s5s11;s6s12;s13;s14;s1s15;s2s16;d1;d2;d3;d4;d5;d6;s3;s4;s5;s6;s11;s12s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s17;s18;/rC:;3.4641,.4641,0;-.634,-3.0981,0;4.0981,3.5622,0;-.866,2.2321,0;4.3301,-1.7679,0;-.5,-.866,0;3.9641,1.3301,0;-1,-1.7321,0;4.4641,2.1962,0;.866,1.2321,0;2.5981,-.7679,0;-1.5,-2.5981,0;4.9641,3.0622,0;0,1.7321,0;3.4641,-1.2679,0;-2,-3.4641,0;5.4641,3.9282,0;-.5,.866,0;3.9641,-.4019,0;1,0,0;2.4641,.4641,0;.2321,-2.5981,0;3.2321,3.0622,0;-1.7321,1.7321,0;5.1962,-1.2679,0;-.634,-4.0981,0;4.0981,4.5622,0;-.866,3.2321,0;4.3301,-2.7679,0;1.7321,.7321,0;1.7321,-.2679,0;-.933,-.616,0;-.067,-1.116,0;4.3971,1.0801,0;3.5311,1.5801,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.8971,1.9462,0;4.0311,2.4462,0;.616,.799,0;1.116,1.6651,0;2.8481,-.3349,0;2.3481,-1.201,0;-1.933,-2.3481,0;5.3971,2.8122,0;.25,2.1651,0;3.2141,-1.701,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.8971,3.6782,0;5.0311,4.1782,0;-1,.866,0;4.4641,-.4019,0;-2.25,-3.8971,0;5.7141,4.3612,0;
Duplicates	ChEBI17257_s0_p7;ChEBI58077_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p7.sdf