CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4222 (1667)

Formula C₁₁H₂₃N₂O₇PS

MW 358.35

InChIKey JDMUPRLRUUMCTL-BYDNAGOPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP -0.1831

PSA 193.8

MR 81.8973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.87695

PM7_Total_Energy_ev -4458.11995

PM7_Electronic_Energy_ev -32002.61036

PM7_Dipole_Debye 5.61179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 351.11

PM7_COSMO_Volue_cubic_ang 414.71

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.823445932363722

OPENEYE_Name [(3~{R})-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen 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)/f/h12-13,17-18H

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-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,9,8,1,10,2,11,12,13,14,17,15,16,18,19,20,21,22/E:(1,2)(17,18,19)/F:3,4,5,6,7,9,8,1,10,2,11,12,13,14,17,15,18,19,16,20,21,22/E:(1,2)(17,18)/rA:45cCCCCCCCCCCCNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s7;s2;s3s4s8s10;s1s7;s2s6;d1;d2;;s10;;;s8;d16s18s19s20;s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s17;s18;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;1,0,0;-3,-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;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;-7.0981,-3.6962,0;-5.0981,-1.9641,0;.75,3.8971,0;

Duplicates ChEBI4222;ChEBI16858_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4222.sdf

Formula	C₁₁H₂₃N₂O₇PS
MW	358.35
InChIKey	JDMUPRLRUUMCTL-BYDNAGOPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	-0.1831
PSA	193.8
MR	81.8973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.87695
PM7_Total_Energy_ev	-4458.11995
PM7_Electronic_Energy_ev	-32002.61036
PM7_Dipole_Debye	5.61179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	351.11
PM7_COSMO_Volue_cubic_ang	414.71
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.823445932363722
OPENEYE_Name	[(3~{R})-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen 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)/f/h12-13,17-18H
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-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,9,8,1,10,2,11,12,13,14,17,15,16,18,19,20,21,22/E:(1,2)(17,18,19)/F:3,4,5,6,7,9,8,1,10,2,11,12,13,14,17,15,18,19,16,20,21,22/E:(1,2)(17,18)/rA:45cCCCCCCCCCCCNNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s7;s2;s3s4s8s10;s1s7;s2s6;d1;d2;;s10;;;s8;d16s18s19s20;s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s17;s18;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;1,0,0;-3,-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;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;-7.0981,-3.6962,0;-5.0981,-1.9641,0;.75,3.8971,0;
Duplicates	ChEBI4222;ChEBI16858_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4222.sdf