CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183144_s0_p7 (97999)

Formula C₂₁H₂₉N₄O₇S₂

MW 513.6

InChIKey TYPQAKSJJYOJBL-AKEJKOBKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.95

logP -0.2911

PSA 253.64

MR 130.74

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.55945

PM7_Total_Energy_ev -6139.45536

PM7_Electronic_Energy_ev -57439.46156

PM7_Dipole_Debye 9.0856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.086

PM7_LUMO_Energy_ev 1.269

PM7_COSMO_Area_square_ang 459.42

PM7_COSMO_Volue_cubic_ang 612.45

PM7_Electron_Affinity_ev -1.269

PM7_Ionization_Energy_ev 6.086

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -2.4085

PM7_Electronigativity_ev 2.4085

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 0.7886977906186268

OPENEYE_Name (3~{S})-3-azaniumyl-4-[[(1~{R})-1-[[(1~{S})-1-benzyl-2-[[(1~{R})-1-carboxylato-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-4-oxo-butanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CS)NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])[NH3+]

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)Cc1ccccc1)NC(=O)[C@H](CC(=O)O)[NH3+]

InChI 1/C21H30N4O7S2/c1-34-8-7-14(23-18(28)13(22)10-17(26)27)19(29)24-15(9-12-5-3-2-4-6-12)20(30)25-16(11-33)21(31)32/h2-6,13-16,33H,7-11,22H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)/p-1/fC21H29N4O7S2/h22-25H/q-1

InChI_3D 1S/C21H30N4O7S2/c1-34-8-7-14(23-18(28)13(22)10-17(26)27)19(29)24-15(9-12-5-3-2-4-6-12)20(30)25-16(11-33)21(31)32/h2-6,13-16,33H,7-11,22H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)/p+1/t13-,14+,15-,16-/m0/s1

AuxInfo 1/1/N:12,1,2,3,4,5,15,16,13,14,17,6,18,19,20,21,10,7,8,9,11,22,23,24,25,29,31,26,27,28,30,32,33,34/E:(3,4)(5,6)(26,27)(31,32)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s10;;s15;;s7s14;s8s15;s9s13;s11s17;s18;s7s19;s8s20;s9s21;d7;d8;d9;d10;d11;s10;s11;s17;s12s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s33;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4,4.0104,0;-1.5,4.8764,0;0,5.0104,0;-5,2.0104,0;2.232,5.8764,0;-2.5,8.8764,0;0,3.0104,0;-5,3.0104,0;-2.5,5.8764,0;-2.5,6.8764,0;2.5981,4.5104,0;-5,4.0104,0;-2.5,4.8764,0;0,4.0104,0;1.732,5.0104,0;-5,5.0104,0;-3.5,4.8764,0;-1,4.0104,0;.866,5.5104,0;-3.5,3.1444,0;-1,5.7425,0;-.866,5.5104,0;-5.866,1.5104,0;3.232,5.8764,0;-4.134,1.5104,0;1.732,6.7425,0;3.4641,4.0104,0;-2.5,7.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,8.8764,0;-3,8.8764,0;-2.5,9.3764,0;.5,3.0104,0;-.5,3.0104,0;-5.5,3.0104,0;-4.5,3.0104,0;-3,5.8764,0;-2,5.8764,0;-2,6.8764,0;-3,6.8764,0;2.8481,4.9434,0;2.3481,4.0774,0;-5.5,4.0104,0;-2.5,4.3764,0;.5,4.0104,0;1.482,4.5774,0;-5.5,5.0104,0;-4.5,5.0104,0;-3.75,5.3094,0;-1.25,3.5774,0;.866,6.0104,0;3.8971,4.2604,0;-5,5.5104,0;

Duplicates ChEBI183144_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p7.sdf

Formula	C₂₁H₂₉N₄O₇S₂
MW	513.6
InChIKey	TYPQAKSJJYOJBL-AKEJKOBKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.95
logP	-0.2911
PSA	253.64
MR	130.74
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.55945
PM7_Total_Energy_ev	-6139.45536
PM7_Electronic_Energy_ev	-57439.46156
PM7_Dipole_Debye	9.0856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.086
PM7_LUMO_Energy_ev	1.269
PM7_COSMO_Area_square_ang	459.42
PM7_COSMO_Volue_cubic_ang	612.45
PM7_Electron_Affinity_ev	-1.269
PM7_Ionization_Energy_ev	6.086
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-2.4085
PM7_Electronigativity_ev	2.4085
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	0.7886977906186268
OPENEYE_Name	(3~{S})-3-azaniumyl-4-[[(1~{R})-1-[[(1~{S})-1-benzyl-2-[[(1~{R})-1-carboxylato-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-4-oxo-butanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CS)NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])[NH3+]
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)Cc1ccccc1)NC(=O)[C@H](CC(=O)O)[NH3+]
InChI	1/C21H30N4O7S2/c1-34-8-7-14(23-18(28)13(22)10-17(26)27)19(29)24-15(9-12-5-3-2-4-6-12)20(30)25-16(11-33)21(31)32/h2-6,13-16,33H,7-11,22H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)/p-1/fC21H29N4O7S2/h22-25H/q-1
InChI_3D	1S/C21H30N4O7S2/c1-34-8-7-14(23-18(28)13(22)10-17(26)27)19(29)24-15(9-12-5-3-2-4-6-12)20(30)25-16(11-33)21(31)32/h2-6,13-16,33H,7-11,22H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,27)(H,31,32)/p+1/t13-,14+,15-,16-/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,5,15,16,13,14,17,6,18,19,20,21,10,7,8,9,11,22,23,24,25,29,31,26,27,28,30,32,33,34/E:(3,4)(5,6)(26,27)(31,32)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s10;;s15;;s7s14;s8s15;s9s13;s11s17;s18;s7s19;s8s20;s9s21;d7;d8;d9;d10;d11;s10;s11;s17;s12s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s33;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4,4.0104,0;-1.5,4.8764,0;0,5.0104,0;-5,2.0104,0;2.232,5.8764,0;-2.5,8.8764,0;0,3.0104,0;-5,3.0104,0;-2.5,5.8764,0;-2.5,6.8764,0;2.5981,4.5104,0;-5,4.0104,0;-2.5,4.8764,0;0,4.0104,0;1.732,5.0104,0;-5,5.0104,0;-3.5,4.8764,0;-1,4.0104,0;.866,5.5104,0;-3.5,3.1444,0;-1,5.7425,0;-.866,5.5104,0;-5.866,1.5104,0;3.232,5.8764,0;-4.134,1.5104,0;1.732,6.7425,0;3.4641,4.0104,0;-2.5,7.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,8.8764,0;-3,8.8764,0;-2.5,9.3764,0;.5,3.0104,0;-.5,3.0104,0;-5.5,3.0104,0;-4.5,3.0104,0;-3,5.8764,0;-2,5.8764,0;-2,6.8764,0;-3,6.8764,0;2.8481,4.9434,0;2.3481,4.0774,0;-5.5,4.0104,0;-2.5,4.3764,0;.5,4.0104,0;1.482,4.5774,0;-5.5,5.0104,0;-4.5,5.0104,0;-3.75,5.3094,0;-1.25,3.5774,0;.866,6.0104,0;3.8971,4.2604,0;-5,5.5104,0;
Duplicates	ChEBI183144_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183144_s0_p7.sdf