CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183141_s0_p0 (97993)

Formula C₁₃H₂₄N₄O₆S₂

MW 396.48

InChIKey YMIYZAOBQDRCPP-AGKJGEJUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.47

logP -1.014

PSA 248.45

MR 95.1091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.6254

PM7_Total_Energy_ev -4792.82332

PM7_Electronic_Energy_ev -36891.16874

PM7_Dipole_Debye 2.22009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 386.93

PM7_COSMO_Volue_cubic_ang 462.57

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.770451201201201

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoic acid

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

Canonical_SMILES SC[C@H](C(=O)N[C@H](C(=O)O)CS)NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@@H](N)C

InChI 1/C13H24N4O6S2/c1-5(14)10(19)17-9(6(2)18)12(21)15-7(3-24)11(20)16-8(4-25)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/f/h15-17,22H

InChI_3D 1S/C13H24N4O6S2/c1-5(14)10(19)17-9(6(2)18)12(21)15-7(3-24)11(20)16-8(4-25)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,13,11,12,10,1,3,2,4,14,16,17,15,23,18,20,19,21,22,24,25/E:(22,23)/F:5,6,7,8,9,13,11,12,10,1,3,2,4,14,16,17,15,23,18,20,19,22,21,24,25/rA:49cCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s3s7;s4s8;s6s10;s9;s1s10;s2s11;s3s12;d1;d2;d3;d4;s4;s13;s7;s8;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s22;s23;s24;s25;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-2.0981,6.8301,0;.366,-1.366,0;1.7321,.7321,0;-2.2321,2.866,0;-.732,7.1962,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;.866,1.2321,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;-2.9641,6.3301,0;-2.0981,7.8301,0;1.366,2.0981,0;-2.7321,2,0;-.232,8.0622,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.9821,1.1651,0;2.1651,.4821,0;1.4821,.299,0;-2.6651,3.116,0;-1.799,2.616,0;-1.1651,7.4462,0;-.299,6.9462,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-.799,6.0801,0;.616,.799,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-2.5311,8.0801,0;1.866,2.0981,0;-3.2321,2,0;-.482,8.4952,0;

Duplicates ChEBI183141_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p0.sdf

Formula	C₁₃H₂₄N₄O₆S₂
MW	396.48
InChIKey	YMIYZAOBQDRCPP-AGKJGEJUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.47
logP	-1.014
PSA	248.45
MR	95.1091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.6254
PM7_Total_Energy_ev	-4792.82332
PM7_Electronic_Energy_ev	-36891.16874
PM7_Dipole_Debye	2.22009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	386.93
PM7_COSMO_Volue_cubic_ang	462.57
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.770451201201201
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoic acid
SMILES	C(=O)(C(C)N)NC(C(=O)NC(C(=O)NC(C(=O)O)CS)CS)C(C)O
Canonical_SMILES	SC[C@H](C(=O)N[C@H](C(=O)O)CS)NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@@H](N)C
InChI	1/C13H24N4O6S2/c1-5(14)10(19)17-9(6(2)18)12(21)15-7(3-24)11(20)16-8(4-25)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/f/h15-17,22H
InChI_3D	1S/C13H24N4O6S2/c1-5(14)10(19)17-9(6(2)18)12(21)15-7(3-24)11(20)16-8(4-25)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,13,11,12,10,1,3,2,4,14,16,17,15,23,18,20,19,21,22,24,25/E:(22,23)/F:5,6,7,8,9,13,11,12,10,1,3,2,4,14,16,17,15,23,18,20,19,22,21,24,25/rA:49cCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s3s7;s4s8;s6s10;s9;s1s10;s2s11;s3s12;d1;d2;d3;d4;s4;s13;s7;s8;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s22;s23;s24;s25;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-2.0981,6.8301,0;.366,-1.366,0;1.7321,.7321,0;-2.2321,2.866,0;-.732,7.1962,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;.866,1.2321,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;-2.9641,6.3301,0;-2.0981,7.8301,0;1.366,2.0981,0;-2.7321,2,0;-.232,8.0622,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.9821,1.1651,0;2.1651,.4821,0;1.4821,.299,0;-2.6651,3.116,0;-1.799,2.616,0;-1.1651,7.4462,0;-.299,6.9462,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-.799,6.0801,0;.616,.799,0;-1.366,.134,0;-1.799,-.616,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-2.5311,8.0801,0;1.866,2.0981,0;-3.2321,2,0;-.482,8.4952,0;
Duplicates	ChEBI183141_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p0.sdf