CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47942_s0 (13870)

Formula C₁₁H₂₁N₂O₇PS

MW 356.33

InChIKey JDMUPRLRUUMCTL-DUVPAEOJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP -0.1831

PSA 193.8

MR 81.8973

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.70907

PM7_Total_Energy_ev -4430.87439

PM7_Electronic_Energy_ev -32423.13097

PM7_Dipole_Debye 14.44516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.612

PM7_LUMO_Energy_ev 5.189

PM7_COSMO_Area_square_ang 324.31

PM7_COSMO_Volue_cubic_ang 399.37

PM7_Electron_Affinity_ev -5.189

PM7_Ionization_Energy_ev 0.612

PM7_Energy_Gap_ev 5.801

PM7_Global_Hardness_ev 2.9005

PM7_Global_Softness_ev 0.34476814342354767

PM7_Chemical_Potential_ev 2.2885

PM7_Electronigativity_ev -2.2885

PM7_Back_Donation_Energy_ev -0.725125

PM7_Electrophilicity_ev 0.9028154197552146

OPENEYE_Name [(3~{S})-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate

SMILES C(=O)(CCNC(=O)C(C(C)(C)COP(=O)([O-])[O-])O)NCCS

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

InChI 1/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/fC11H21N2O7PS/h12-13H/q-2

InChI_3D 1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,9,8,1,10,2,11,12,13,16,19,17,14,15,18,20,21,22/E:(1,2)(17,18,19)/F:m/E:m/rA:43cCCCCCCCCCCCNNO-O-OOOOOPSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s7;s2;s3s4s8s10;s1s7;s2s6;;;d1;d2;;s10;s8;s14s15d18s20;s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s19;s22;/rC:;-2.5,-2.5981,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-4.366,-3.8301,0;.5,2.5981,0;-3,-3.4641,0;-3.5,-4.3301,0;-.5,.866,0;-1.5,-2.5981,0;-6.9641,-2.3301,0;-6.5981,-3.6962,0;1,0,0;-3,-1.7321,0;-5.5981,-1.9641,0;-3.866,-2.9641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;1,3.4641,0;-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;.433,1.4821,0;-.433,1.9821,0;-4.116,-3.3971,0;-4.616,-4.2631,0;.067,2.8481,0;.933,2.3481,0;-2.567,-3.7141,0;-1,.866,0;-1.25,-3.0311,0;-3.866,-2.4641,0;.75,3.8971,0;

Duplicates ChEBI47942_s0;ChEBI61723

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47942_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47942_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47942_s0.sdf

Formula	C₁₁H₂₁N₂O₇PS
MW	356.33
InChIKey	JDMUPRLRUUMCTL-DUVPAEOJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	-0.1831
PSA	193.8
MR	81.8973
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.70907
PM7_Total_Energy_ev	-4430.87439
PM7_Electronic_Energy_ev	-32423.13097
PM7_Dipole_Debye	14.44516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.612
PM7_LUMO_Energy_ev	5.189
PM7_COSMO_Area_square_ang	324.31
PM7_COSMO_Volue_cubic_ang	399.37
PM7_Electron_Affinity_ev	-5.189
PM7_Ionization_Energy_ev	0.612
PM7_Energy_Gap_ev	5.801
PM7_Global_Hardness_ev	2.9005
PM7_Global_Softness_ev	0.34476814342354767
PM7_Chemical_Potential_ev	2.2885
PM7_Electronigativity_ev	-2.2885
PM7_Back_Donation_Energy_ev	-0.725125
PM7_Electrophilicity_ev	0.9028154197552146
OPENEYE_Name	[(3~{S})-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
SMILES	C(=O)(CCNC(=O)C(C(C)(C)COP(=O)([O-])[O-])O)NCCS
Canonical_SMILES	SCCNC(=O)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O
InChI	1/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/fC11H21N2O7PS/h12-13H/q-2
InChI_3D	1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,9,8,1,10,2,11,12,13,16,19,17,14,15,18,20,21,22/E:(1,2)(17,18,19)/F:m/E:m/rA:43cCCCCCCCCCCCNNO-O-OOOOOPSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s7;s2;s3s4s8s10;s1s7;s2s6;;;d1;d2;;s10;s8;s14s15d18s20;s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s19;s22;/rC:;-2.5,-2.5981,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-4.366,-3.8301,0;.5,2.5981,0;-3,-3.4641,0;-3.5,-4.3301,0;-.5,.866,0;-1.5,-2.5981,0;-6.9641,-2.3301,0;-6.5981,-3.6962,0;1,0,0;-3,-1.7321,0;-5.5981,-1.9641,0;-3.866,-2.9641,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;1,3.4641,0;-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;.433,1.4821,0;-.433,1.9821,0;-4.116,-3.3971,0;-4.616,-4.2631,0;.067,2.8481,0;.933,2.3481,0;-2.567,-3.7141,0;-1,.866,0;-1.25,-3.0311,0;-3.866,-2.4641,0;.75,3.8971,0;
Duplicates	ChEBI47942_s0;ChEBI61723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47942_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47942_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47942_s0.sdf