CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185769_m1_p7 (100364)

Formula C₁₉H₃₆NO₈S

MW 438.56

InChIKey VDFZNNFUNCRYKZ-DEDCSWNDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 22

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP 2.9731

PSA 174.22

MR 112.204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.6341

PM7_Total_Energy_ev -5549.5914

PM7_Electronic_Energy_ev -48524.20135

PM7_Dipole_Debye 12.55046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.484

PM7_LUMO_Energy_ev 2.397

PM7_COSMO_Area_square_ang 431.55

PM7_COSMO_Volue_cubic_ang 543.62

PM7_Electron_Affinity_ev -2.397

PM7_Ionization_Energy_ev 6.484

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -2.0435

PM7_Electronigativity_ev 2.0435

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 0.47020518522688887

OPENEYE_Name (2~{S},3~{R})-2-azaniumyl-2-(hydroxymethyl)-12-oxo-3-sulfonatooxy-octadecanoate

SMILES C(=O)(CCCCCC)CCCCCCCCC(C(C(=O)[O-])(CO)[NH3+])OS(=O)(=O)[O-]

Canonical_SMILES CCCCCCC(=O)CCCCCCCC[C@H]([C@](C(=O)O)(CO)[NH3+])OS(=O)(=O)O

InChI 1/C19H37NO8S/c1-2-3-4-9-12-16(22)13-10-7-5-6-8-11-14-17(28-29(25,26)27)19(20,15-21)18(23)24/h17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26,27)/p-1/fC19H36NO8S/h20H/q-1

InChI_3D 1S/C19H37NO8S/c1-2-3-4-9-12-16(22)13-10-7-5-6-8-11-14-17(28-29(25,26)27)19(20,15-21)18(23)24/h17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26,27)/p+1/t17-,19+/m1/s1

AuxInfo 1/1/N:3,6,9,10,12,13,11,14,7,8,15,4,5,16,17,1,18,2,19,20,27,22,23,26,21,24,25,28,29/E:(23,24)(25,26,27)/F:m/E:m/CRV:29.6/rA:65cCCCCCCCCCCCCCCCCCCCN+O-OOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3;s4;s5;s6;s7s9;s8;s11;s12;s13;s14;s15;;s16;s2s17s18;s19;;d1;d2;;;s2;s17;s18;s21d24d25s28;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s27;s20;/rC:;-4.134,9.1603,0;-3,-5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-1,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-3.5,6.0622,0;-4,6.9282,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;-5.866,8.1603,0;-7.0981,6.2942,0;1,0,0;-4.134,10.1603,0;-6.732,7.6603,0;-5.732,5.9282,0;-3.2679,8.6603,0;-6,10.3923,0;-5.366,7.2942,0;-6.232,6.7942,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-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;-3.933,5.8122,0;-3.067,6.3122,0;-4.433,6.6782,0;-3.567,7.1782,0;-5.067,9.7763,0;-5.933,9.2763,0;-4.067,8.0442,0;-6.116,8.5933,0;-5.616,7.7272,0;-5.75,10.8253,0;-6.299,7.9103,0;

Duplicates ChEBI185769_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p7.sdf

Formula	C₁₉H₃₆NO₈S
MW	438.56
InChIKey	VDFZNNFUNCRYKZ-DEDCSWNDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	22
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	2.9731
PSA	174.22
MR	112.204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.6341
PM7_Total_Energy_ev	-5549.5914
PM7_Electronic_Energy_ev	-48524.20135
PM7_Dipole_Debye	12.55046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.484
PM7_LUMO_Energy_ev	2.397
PM7_COSMO_Area_square_ang	431.55
PM7_COSMO_Volue_cubic_ang	543.62
PM7_Electron_Affinity_ev	-2.397
PM7_Ionization_Energy_ev	6.484
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-2.0435
PM7_Electronigativity_ev	2.0435
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	0.47020518522688887
OPENEYE_Name	(2~{S},3~{R})-2-azaniumyl-2-(hydroxymethyl)-12-oxo-3-sulfonatooxy-octadecanoate
SMILES	C(=O)(CCCCCC)CCCCCCCCC(C(C(=O)[O-])(CO)[NH3+])OS(=O)(=O)[O-]
Canonical_SMILES	CCCCCCC(=O)CCCCCCCC[C@H]([C@](C(=O)O)(CO)[NH3+])OS(=O)(=O)O
InChI	1/C19H37NO8S/c1-2-3-4-9-12-16(22)13-10-7-5-6-8-11-14-17(28-29(25,26)27)19(20,15-21)18(23)24/h17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26,27)/p-1/fC19H36NO8S/h20H/q-1
InChI_3D	1S/C19H37NO8S/c1-2-3-4-9-12-16(22)13-10-7-5-6-8-11-14-17(28-29(25,26)27)19(20,15-21)18(23)24/h17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26,27)/p+1/t17-,19+/m1/s1
AuxInfo	1/1/N:3,6,9,10,12,13,11,14,7,8,15,4,5,16,17,1,18,2,19,20,27,22,23,26,21,24,25,28,29/E:(23,24)(25,26,27)/F:m/E:m/CRV:29.6/rA:65cCCCCCCCCCCCCCCCCCCCN+O-OOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3;s4;s5;s6;s7s9;s8;s11;s12;s13;s14;s15;;s16;s2s17s18;s19;;d1;d2;;;s2;s17;s18;s21d24d25s28;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s27;s20;/rC:;-4.134,9.1603,0;-3,-5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-1,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-3.5,6.0622,0;-4,6.9282,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;-5.866,8.1603,0;-7.0981,6.2942,0;1,0,0;-4.134,10.1603,0;-6.732,7.6603,0;-5.732,5.9282,0;-3.2679,8.6603,0;-6,10.3923,0;-5.366,7.2942,0;-6.232,6.7942,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-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;-3.933,5.8122,0;-3.067,6.3122,0;-4.433,6.6782,0;-3.567,7.1782,0;-5.067,9.7763,0;-5.933,9.2763,0;-4.067,8.0442,0;-6.116,8.5933,0;-5.616,7.7272,0;-5.75,10.8253,0;-6.299,7.9103,0;
Duplicates	ChEBI185769_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p7.sdf