CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18209 (6892)

Formula C₁₃H₂₆NO₁₀PS₃

MW 483.5

InChIKey OBGQLHXSMIBYLN-UDAQTYPXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.88

logP 2.745

PSA 256.32

MR 107.168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.56135

PM7_Total_Energy_ev -5798.07125

PM7_Electronic_Energy_ev -48991.44086

PM7_Dipole_Debye 3.15496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 388.17

PM7_COSMO_Volue_cubic_ang 525.63

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.8915

PM7_Electronigativity_ev 4.8915

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.036007137419109

OPENEYE_Name (2~{S},3~{R})-3-phosphonooxy-2-[7-(2-sulfoethyldisulfanyl)heptanoylamino]butanoic acid

SMILES C(=O)(CCCCCCSSCCS(=O)(=O)O)NC(C(=O)O)C(C)OP(=O)(O)O

Canonical_SMILES O=C(N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)O)CCCCCCSSCCS(=O)(=O)O

InChI 1/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/f/h14,16,18-19,21H

InChI_3D 1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1

AuxInfo 1/1/N:3,6,7,5,8,4,9,10,11,13,1,12,2,14,15,16,20,17,21,22,18,19,23,24,25,26,27,28/E:(16,17)(18,19,20)(21,22,23)/F:3,6,7,5,8,4,9,10,11,13,1,12,2,14,15,20,16,21,22,17,23,18,19,24,25,26,27,28/E:(18,19)(22,23)/CRV:28.6/rA:54cCCCCCCCCCCCCCNOOOOOOOOOOPSSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;;s10;s2;s3s12;s1s12;d1;d2;;;;s2;;;;s13;d17s21s22s24;s9;s10s26;s11d18d19s23;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s20;s21;s22;s23;/rC:;.866,1.2321,0;-1.7321,2.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-7.7942,0;-4,-8.6603,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;.866,.2321,0;.634,4.8301,0;-3.634,-10.0263,0;-5.366,-9.0263,0;1.7321,1.7321,0;1,3.4641,0;-.732,4.4641,0;-5,-10.3923,0;-.366,3.0981,0;.134,3.9641,0;-3.5,-6.0622,0;-3,-6.9282,0;-4.5,-9.5263,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-3.567,-8.9103,0;-4.433,-8.4103,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,1.4821,0;1.433,3.7141,0;-1.1651,4.2141,0;-4.75,-10.8253,0;

Duplicates ChEBI18209

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18209.sdf

Formula	C₁₃H₂₆NO₁₀PS₃
MW	483.5
InChIKey	OBGQLHXSMIBYLN-UDAQTYPXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.88
logP	2.745
PSA	256.32
MR	107.168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.56135
PM7_Total_Energy_ev	-5798.07125
PM7_Electronic_Energy_ev	-48991.44086
PM7_Dipole_Debye	3.15496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	388.17
PM7_COSMO_Volue_cubic_ang	525.63
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.8915
PM7_Electronigativity_ev	4.8915
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.036007137419109
OPENEYE_Name	(2~{S},3~{R})-3-phosphonooxy-2-[7-(2-sulfoethyldisulfanyl)heptanoylamino]butanoic acid
SMILES	C(=O)(CCCCCCSSCCS(=O)(=O)O)NC(C(=O)O)C(C)OP(=O)(O)O
Canonical_SMILES	O=C(N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)O)CCCCCCSSCCS(=O)(=O)O
InChI	1/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/f/h14,16,18-19,21H
InChI_3D	1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1
AuxInfo	1/1/N:3,6,7,5,8,4,9,10,11,13,1,12,2,14,15,16,20,17,21,22,18,19,23,24,25,26,27,28/E:(16,17)(18,19,20)(21,22,23)/F:3,6,7,5,8,4,9,10,11,13,1,12,2,14,15,20,16,21,22,17,23,18,19,24,25,26,27,28/E:(18,19)(22,23)/CRV:28.6/rA:54cCCCCCCCCCCCCCNOOOOOOOOOOPSSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;;s10;s2;s3s12;s1s12;d1;d2;;;;s2;;;;s13;d17s21s22s24;s9;s10s26;s11d18d19s23;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s20;s21;s22;s23;/rC:;.866,1.2321,0;-1.7321,2.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-7.7942,0;-4,-8.6603,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;.866,.2321,0;.634,4.8301,0;-3.634,-10.0263,0;-5.366,-9.0263,0;1.7321,1.7321,0;1,3.4641,0;-.732,4.4641,0;-5,-10.3923,0;-.366,3.0981,0;.134,3.9641,0;-3.5,-6.0622,0;-3,-6.9282,0;-4.5,-9.5263,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-3.567,-8.9103,0;-4.433,-8.4103,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,1.4821,0;1.433,3.7141,0;-1.1651,4.2141,0;-4.75,-10.8253,0;
Duplicates	ChEBI18209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18209.sdf