CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183143_s0_p7 (97997)

Formula C₁₆H₃₀N₄O₅S₄

MW 486.68

InChIKey BHAMDFHCNPRSQL-IYIXNDBCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.44

logP -0.3256

PSA 280.44

MR 124.808

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.76962

PM7_Total_Energy_ev -5299.82343

PM7_Electronic_Energy_ev -48774.7045

PM7_Dipole_Debye 10.2979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -1.531

PM7_COSMO_Area_square_ang 448.54

PM7_COSMO_Volue_cubic_ang 563.54

PM7_Electron_Affinity_ev 1.531

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 6.71

PM7_Global_Hardness_ev 3.355

PM7_Global_Softness_ev 0.29806259314456035

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.83875

PM7_Electrophilicity_ev 3.5578235469448583

OPENEYE_Name (2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-azaniumyl-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoate

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

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

InChI 1/C16H30N4O5S4/c1-28-5-3-10(18-13(21)9(17)7-26)14(22)19-11(4-6-29-2)15(23)20-12(8-27)16(24)25/h9-12,26-27H,3-8,17H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)/f/h17-20H

InChI_3D 1S/C16H30N4O5S4/c1-28-5-3-10(18-13(21)9(17)7-26)14(22)19-11(4-6-29-2)15(23)20-12(8-27)16(24)25/h9-12,26-27H,3-8,17H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)/p+1/t9-,10-,11+,12-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,11,12,14,13,15,16,2,1,3,4,17,18,19,20,22,21,23,24,25,26,27,28,29/E:(24,25)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCN+NNNOOOOO-SSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s1s7;s2s11;s3s8;s4s12;s14;s2s13;s1s15;s3s16;d1;d2;d3;d4;s4;s11;s12;s5s9;s6s10;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s26;s27;s17;/rC:;-2.2321,-.866,0;.5,2.5981,0;-1,4.4641,0;2.9641,-2.866,0;3.4641,-.2679,0;.366,-1.366,0;.866,1.2321,0;1.2321,-1.866,0;1.7321,.7321,0;-3.5981,-1.2321,0;-2,3.4641,0;-.5,-.866,0;-3.0981,-.366,0;0,1.7321,0;-1,3.4641,0;-2.5981,.5,0;-1.366,-.366,0;-.5,.866,0;0,3.4641,0;1,0,0;-2.2321,-1.866,0;1.5,2.5981,0;-1.866,4.9641,0;-.134,4.9641,0;-4.0981,-2.0981,0;-3,3.4641,0;2.0981,-2.366,0;2.5981,.2321,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.7141,.1651,0;3.2141,-.701,0;3.8971,-.5179,0;.116,-1.799,0;.616,-.933,0;.616,.799,0;1.116,1.6651,0;1.4821,-1.433,0;.9821,-2.299,0;1.4821,.299,0;1.9821,1.1651,0;-3.1651,-1.4821,0;-4.0311,-.9821,0;-2,3.9641,0;-2,2.9641,0;-.75,-1.299,0;-3.5311,-.116,0;-.433,1.9821,0;-1,2.9641,0;-3.0311,.75,0;-2.3481,.933,0;-1.366,.134,0;-1,.866,0;.25,3.8971,0;-3.8481,-2.5311,0;-3.25,3.8971,0;-2.1651,.25,0;

Duplicates ChEBI183143_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p7.sdf

Formula	C₁₆H₃₀N₄O₅S₄
MW	486.68
InChIKey	BHAMDFHCNPRSQL-IYIXNDBCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.44
logP	-0.3256
PSA	280.44
MR	124.808
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.76962
PM7_Total_Energy_ev	-5299.82343
PM7_Electronic_Energy_ev	-48774.7045
PM7_Dipole_Debye	10.2979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-1.531
PM7_COSMO_Area_square_ang	448.54
PM7_COSMO_Volue_cubic_ang	563.54
PM7_Electron_Affinity_ev	1.531
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	6.71
PM7_Global_Hardness_ev	3.355
PM7_Global_Softness_ev	0.29806259314456035
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.83875
PM7_Electrophilicity_ev	3.5578235469448583
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-azaniumyl-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoate
SMILES	C(=O)(C(CCSC)NC(=O)C(CS)[NH3+])NC(C(=O)NC(C(=O)[O-])CS)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CS)CCSC)NC(=O)[C@H](CS)[NH3+]
InChI	1/C16H30N4O5S4/c1-28-5-3-10(18-13(21)9(17)7-26)14(22)19-11(4-6-29-2)15(23)20-12(8-27)16(24)25/h9-12,26-27H,3-8,17H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)/f/h17-20H
InChI_3D	1S/C16H30N4O5S4/c1-28-5-3-10(18-13(21)9(17)7-26)14(22)19-11(4-6-29-2)15(23)20-12(8-27)16(24)25/h9-12,26-27H,3-8,17H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)/p+1/t9-,10-,11+,12-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,11,12,14,13,15,16,2,1,3,4,17,18,19,20,22,21,23,24,25,26,27,28,29/E:(24,25)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCN+NNNOOOOO-SSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s1s7;s2s11;s3s8;s4s12;s14;s2s13;s1s15;s3s16;d1;d2;d3;d4;s4;s11;s12;s5s9;s6s10;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s26;s27;s17;/rC:;-2.2321,-.866,0;.5,2.5981,0;-1,4.4641,0;2.9641,-2.866,0;3.4641,-.2679,0;.366,-1.366,0;.866,1.2321,0;1.2321,-1.866,0;1.7321,.7321,0;-3.5981,-1.2321,0;-2,3.4641,0;-.5,-.866,0;-3.0981,-.366,0;0,1.7321,0;-1,3.4641,0;-2.5981,.5,0;-1.366,-.366,0;-.5,.866,0;0,3.4641,0;1,0,0;-2.2321,-1.866,0;1.5,2.5981,0;-1.866,4.9641,0;-.134,4.9641,0;-4.0981,-2.0981,0;-3,3.4641,0;2.0981,-2.366,0;2.5981,.2321,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.7141,.1651,0;3.2141,-.701,0;3.8971,-.5179,0;.116,-1.799,0;.616,-.933,0;.616,.799,0;1.116,1.6651,0;1.4821,-1.433,0;.9821,-2.299,0;1.4821,.299,0;1.9821,1.1651,0;-3.1651,-1.4821,0;-4.0311,-.9821,0;-2,3.9641,0;-2,2.9641,0;-.75,-1.299,0;-3.5311,-.116,0;-.433,1.9821,0;-1,2.9641,0;-3.0311,.75,0;-2.3481,.933,0;-1.366,.134,0;-1,.866,0;.25,3.8971,0;-3.8481,-2.5311,0;-3.25,3.8971,0;-2.1651,.25,0;
Duplicates	ChEBI183143_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p7.sdf