CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28228_s0 (8097)

Formula C₁₃H₂₅N₂O₈PS

MW 400.38

InChIKey AJFWMDFTVVFMHY-LFAWQCDNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 0.1668

PSA 197.37

MR 91.3733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.52443

PM7_Total_Energy_ev -5026.21118

PM7_Electronic_Energy_ev -40120.17623

PM7_Dipole_Debye 2.96998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 343.49

PM7_COSMO_Volue_cubic_ang 462.7

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.6617433641084824

OPENEYE_Name ~{S}-[2-[3-[[(2~{S})-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate

SMILES C(=O)(CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)NCCSC(=O)C

Canonical_SMILES O=C(NCCSC(=O)C)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O

InChI 1/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/f/h14-15,20-21H

InChI_3D 1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,11,10,3,1,12,2,13,14,15,18,16,20,17,19,21,22,23,24,25/E:(2,3)(20,21,22)/F:4,5,6,7,8,9,11,10,3,1,12,2,13,14,15,18,16,20,17,21,22,19,23,24,25/E:(2,3)(20,21)/rA:50cCCCCCCCCCCCCCNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s7;;;s9;s2;s5s6s10s12;s1s9;s2s8;d1;d2;d3;;s12;;;s10;d19s21s22s23;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;s20;s21;s22;/rC:;-2.5,-2.5981,0;-4,1.7321,0;-3.5,2.5981,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-4.366,-3.8301,0;-2.5,.866,0;-3,-3.4641,0;-3.5,-4.3301,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-5,1.7321,0;-6.9641,-2.3301,0;-3.866,-2.9641,0;-6.5981,-3.6962,0;-5.5981,-1.9641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;-3.5,.866,0;-3.933,2.8481,0;-3.067,2.3481,0;-3.25,3.0311,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-2.201,-5.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,.366,0;-1.5,1.366,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-2.5,1.366,0;-2.5,.366,0;-2.567,-3.7141,0;-.25,1.299,0;-1.25,-3.0311,0;-3.866,-2.4641,0;-7.0981,-3.6962,0;-5.0981,-1.9641,0;

Duplicates ChEBI28228_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28228_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28228_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28228_s0.sdf

Formula	C₁₃H₂₅N₂O₈PS
MW	400.38
InChIKey	AJFWMDFTVVFMHY-LFAWQCDNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	0.1668
PSA	197.37
MR	91.3733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.52443
PM7_Total_Energy_ev	-5026.21118
PM7_Electronic_Energy_ev	-40120.17623
PM7_Dipole_Debye	2.96998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	343.49
PM7_COSMO_Volue_cubic_ang	462.7
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.6617433641084824
OPENEYE_Name	~{S}-[2-[3-[[(2~{S})-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate
SMILES	C(=O)(CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)NCCSC(=O)C
Canonical_SMILES	O=C(NCCSC(=O)C)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O
InChI	1/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/f/h14-15,20-21H
InChI_3D	1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,11,10,3,1,12,2,13,14,15,18,16,20,17,19,21,22,23,24,25/E:(2,3)(20,21,22)/F:4,5,6,7,8,9,11,10,3,1,12,2,13,14,15,18,16,20,17,21,22,19,23,24,25/E:(2,3)(20,21)/rA:50cCCCCCCCCCCCCCNNOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s7;;;s9;s2;s5s6s10s12;s1s9;s2s8;d1;d2;d3;;s12;;;s10;d19s21s22s23;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;s20;s21;s22;/rC:;-2.5,-2.5981,0;-4,1.7321,0;-3.5,2.5981,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-4.366,-3.8301,0;-2.5,.866,0;-3,-3.4641,0;-3.5,-4.3301,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-5,1.7321,0;-6.9641,-2.3301,0;-3.866,-2.9641,0;-6.5981,-3.6962,0;-5.5981,-1.9641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;-3.5,.866,0;-3.933,2.8481,0;-3.067,2.3481,0;-3.25,3.0311,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-2.201,-5.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.5,.366,0;-1.5,1.366,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-2.5,1.366,0;-2.5,.366,0;-2.567,-3.7141,0;-.25,1.299,0;-1.25,-3.0311,0;-3.866,-2.4641,0;-7.0981,-3.6962,0;-5.0981,-1.9641,0;
Duplicates	ChEBI28228_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28228_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28228_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28228_s0.sdf