CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183143_s0_p0 (97996)

Formula C₁₆H₃₀N₄O₅S₄

MW 486.68

InChIKey BHAMDFHCNPRSQL-HJHMDZTINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 58

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 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.15

logP 1.0915

PSA 278.82

MR 123.55

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.75562

PM7_Total_Energy_ev -5300.32637

PM7_Electronic_Energy_ev -45784.77639

PM7_Dipole_Debye 1.457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 466.78

PM7_COSMO_Volue_cubic_ang 583.89

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 2.739088736760527

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

SMILES C(=O)(C(CCSC)NC(=O)C(CS)N)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)N

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/h18-20,24H

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)/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:5,6,7,8,9,10,11,12,14,13,15,16,2,1,3,4,17,18,19,20,22,21,23,25,24,26,27,28,29/rA:59cCCCCCCCCCCCCCCCCNNNNOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/rC:;-2,-1.7321,0;-.866,2.2321,0;-1.2321,4.5981,0;2.9641,-2.866,0;2,5.1962,0;.366,-1.366,0;.5,2.5981,0;1.2321,-1.866,0;1,3.4641,0;-3,-3.4641,0;-2.5981,4.2321,0;-.5,-.866,0;-2.5,-2.5981,0;0,1.7321,0;-1.7321,3.7321,0;-3.366,-2.0981,0;-1,-1.7321,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-2.5,-.866,0;-1.7321,1.7321,0;-.2321,4.5981,0;-1.7321,5.4641,0;-3.5,-4.3301,0;-3.4641,4.7321,0;2.0981,-2.366,0;1.5,4.3301,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;.116,-1.799,0;.616,-.933,0;.067,2.8481,0;.933,2.3481,0;1.4821,-1.433,0;.9821,-2.299,0;1.433,3.2141,0;.567,3.7141,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-2.3481,4.6651,0;-2.8481,3.799,0;-.933,-.616,0;-2.067,-2.8481,0;.433,1.4821,0;-1.9821,3.299,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-.75,-2.1651,0;-1,.866,0;-.433,3.4821,0;-1.4821,5.8971,0;-4,-4.3301,0;-3.4641,5.2321,0;

Duplicates ChEBI183143_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p0.sdf

Formula	C₁₆H₃₀N₄O₅S₄
MW	486.68
InChIKey	BHAMDFHCNPRSQL-HJHMDZTINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	58
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	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.15
logP	1.0915
PSA	278.82
MR	123.55
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.75562
PM7_Total_Energy_ev	-5300.32637
PM7_Electronic_Energy_ev	-45784.77639
PM7_Dipole_Debye	1.457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	466.78
PM7_COSMO_Volue_cubic_ang	583.89
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	2.739088736760527
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-amino-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoic acid
SMILES	C(=O)(C(CCSC)NC(=O)C(CS)N)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)N
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/h18-20,24H
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)/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:5,6,7,8,9,10,11,12,14,13,15,16,2,1,3,4,17,18,19,20,22,21,23,25,24,26,27,28,29/rA:59cCCCCCCCCCCCCCCCCNNNNOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/rC:;-2,-1.7321,0;-.866,2.2321,0;-1.2321,4.5981,0;2.9641,-2.866,0;2,5.1962,0;.366,-1.366,0;.5,2.5981,0;1.2321,-1.866,0;1,3.4641,0;-3,-3.4641,0;-2.5981,4.2321,0;-.5,-.866,0;-2.5,-2.5981,0;0,1.7321,0;-1.7321,3.7321,0;-3.366,-2.0981,0;-1,-1.7321,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-2.5,-.866,0;-1.7321,1.7321,0;-.2321,4.5981,0;-1.7321,5.4641,0;-3.5,-4.3301,0;-3.4641,4.7321,0;2.0981,-2.366,0;1.5,4.3301,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;.116,-1.799,0;.616,-.933,0;.067,2.8481,0;.933,2.3481,0;1.4821,-1.433,0;.9821,-2.299,0;1.433,3.2141,0;.567,3.7141,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-2.3481,4.6651,0;-2.8481,3.799,0;-.933,-.616,0;-2.067,-2.8481,0;.433,1.4821,0;-1.9821,3.299,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-.75,-2.1651,0;-1,.866,0;-.433,3.4821,0;-1.4821,5.8971,0;-4,-4.3301,0;-3.4641,5.2321,0;
Duplicates	ChEBI183143_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183143_s0_p0.sdf