CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28890 (8477)

Formula C₁₁H₂₂NO₇PS

MW 343.33

InChIKey JBJSVEVEEGOEBZ-BYESOJPWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 1.3248

PSA 181.77

MR 79.7656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.21089

PM7_Total_Energy_ev -4258.50111

PM7_Electronic_Energy_ev -27980.66547

PM7_Dipole_Debye 1.94332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 359.81

PM7_COSMO_Volue_cubic_ang 397.22

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.8285926062392535

OPENEYE_Name (2~{S},3~{R})-3-phosphonooxy-2-(7-sulfanylheptanoylamino)butanoic acid

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

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

InChI 1/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/f/h12,14,16-17H

InChI_3D 1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1

AuxInfo 1/1/N:3,6,7,5,8,4,9,11,1,10,2,12,13,14,16,15,17,18,19,20,21/E:(14,15)(16,17,18)/F:3,6,7,5,8,4,9,11,1,10,2,12,13,16,14,17,18,15,19,20,21/E:(16,17)/rA:43cCCCCCCCCCCCNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s2;s3s10;s1s10;d1;d2;;s2;;;s11;d15s17s18s19;s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s21;/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;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;.866,.2321,0;.634,4.8301,0;1.7321,1.7321,0;1,3.4641,0;-.732,4.4641,0;-.366,3.0981,0;.134,3.9641,0;-3.5,-6.0622,0;-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;.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;-3.25,-6.4952,0;

Duplicates ChEBI28890

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28890.sdf

Formula	C₁₁H₂₂NO₇PS
MW	343.33
InChIKey	JBJSVEVEEGOEBZ-BYESOJPWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	1.3248
PSA	181.77
MR	79.7656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.21089
PM7_Total_Energy_ev	-4258.50111
PM7_Electronic_Energy_ev	-27980.66547
PM7_Dipole_Debye	1.94332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	359.81
PM7_COSMO_Volue_cubic_ang	397.22
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.8285926062392535
OPENEYE_Name	(2~{S},3~{R})-3-phosphonooxy-2-(7-sulfanylheptanoylamino)butanoic acid
SMILES	C(=O)(CCCCCCS)NC(C(=O)O)C(C)OP(=O)(O)O
Canonical_SMILES	SCCCCCCC(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)O
InChI	1/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/f/h12,14,16-17H
InChI_3D	1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1
AuxInfo	1/1/N:3,6,7,5,8,4,9,11,1,10,2,12,13,14,16,15,17,18,19,20,21/E:(14,15)(16,17,18)/F:3,6,7,5,8,4,9,11,1,10,2,12,13,16,14,17,18,15,19,20,21/E:(16,17)/rA:43cCCCCCCCCCCCNOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s2;s3s10;s1s10;d1;d2;;s2;;;s11;d15s17s18s19;s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s21;/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;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;.866,.2321,0;.634,4.8301,0;1.7321,1.7321,0;1,3.4641,0;-.732,4.4641,0;-.366,3.0981,0;.134,3.9641,0;-3.5,-6.0622,0;-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;.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;-3.25,-6.4952,0;
Duplicates	ChEBI28890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28890.sdf