CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185769_m1_p0 (100363)

Formula C₁₉H₃₆NO₈S

MW 438.56

InChIKey VDFZNNFUNCRYKZ-SKGXOZDENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 65

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 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP 4.3902

PSA 172.6

MR 110.947

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.71232

PM7_Total_Energy_ev -5549.26885

PM7_Electronic_Energy_ev -48674.63933

PM7_Dipole_Debye 12.99797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.418

PM7_LUMO_Energy_ev 2.428

PM7_COSMO_Area_square_ang 432.05

PM7_COSMO_Volue_cubic_ang 550.92

PM7_Electron_Affinity_ev -2.428

PM7_Ionization_Energy_ev 6.418

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -1.995

PM7_Electronigativity_ev 1.995

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 0.4499236943251187

OPENEYE_Name [(1~{R})-1-[(1~{S})-1-amino-1-carboxy-2-hydroxy-ethyl]-10-oxo-hexadecyl] sulfate

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

Canonical_SMILES CCCCCCC(=O)CCCCCCCC[C@H]([C@](C(=O)O)(CO)N)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/h23H/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)/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:3,6,9,10,12,13,11,14,7,8,15,4,5,16,17,1,18,2,19,20,27,22,26,23,21,24,25,28,29/E:(25,26,27)/CRV:29.6/rA:65cCCCCCCCCCCCCCCCCCCCNO-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;/rC:;-5.866,8.1603,0;-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;-4.134,9.1603,0;-1.9019,9.2942,0;1,0,0;-5.866,7.1603,0;-2.268,7.9282,0;-3.268,9.6603,0;-6.7321,8.6603,0;-6,10.3923,0;-3.634,8.2942,0;-2.768,8.7942,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-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;-3.067,6.3122,0;-3.933,5.8122,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.933,7.5442,0;-4.134,9.6603,0;-3.701,8.9103,0;-7.1651,8.4103,0;-6.5,10.3923,0;

Duplicates ChEBI185769_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p0.sdf

Formula	C₁₉H₃₆NO₈S
MW	438.56
InChIKey	VDFZNNFUNCRYKZ-SKGXOZDENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	65
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	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	4.3902
PSA	172.6
MR	110.947
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.71232
PM7_Total_Energy_ev	-5549.26885
PM7_Electronic_Energy_ev	-48674.63933
PM7_Dipole_Debye	12.99797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.418
PM7_LUMO_Energy_ev	2.428
PM7_COSMO_Area_square_ang	432.05
PM7_COSMO_Volue_cubic_ang	550.92
PM7_Electron_Affinity_ev	-2.428
PM7_Ionization_Energy_ev	6.418
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-1.995
PM7_Electronigativity_ev	1.995
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	0.4499236943251187
OPENEYE_Name	[(1~{R})-1-[(1~{S})-1-amino-1-carboxy-2-hydroxy-ethyl]-10-oxo-hexadecyl] sulfate
SMILES	C(=O)(CCCCCC)CCCCCCCCC(C(C(=O)O)(CO)N)OS(=O)(=O)[O-]
Canonical_SMILES	CCCCCCC(=O)CCCCCCCC[C@H]([C@](C(=O)O)(CO)N)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/h23H/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)/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:3,6,9,10,12,13,11,14,7,8,15,4,5,16,17,1,18,2,19,20,27,22,26,23,21,24,25,28,29/E:(25,26,27)/CRV:29.6/rA:65cCCCCCCCCCCCCCCCCCCCNO-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;/rC:;-5.866,8.1603,0;-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;-4.134,9.1603,0;-1.9019,9.2942,0;1,0,0;-5.866,7.1603,0;-2.268,7.9282,0;-3.268,9.6603,0;-6.7321,8.6603,0;-6,10.3923,0;-3.634,8.2942,0;-2.768,8.7942,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-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;-3.067,6.3122,0;-3.933,5.8122,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.933,7.5442,0;-4.134,9.6603,0;-3.701,8.9103,0;-7.1651,8.4103,0;-6.5,10.3923,0;
Duplicates	ChEBI185769_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185769_m1_p0.sdf