CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189760_p7 (103909)

Formula C₂₁H₃₉NO₆

MW 401.54

InChIKey KEACSJIKRANUJC-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 21

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.5906

PSA 142.7

MR 112.047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.96639

PM7_Total_Energy_ev -5064.99718

PM7_Electronic_Energy_ev -44770.59948

PM7_Dipole_Debye 16.04006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 439.47

PM7_COSMO_Volue_cubic_ang 534.06

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 8.86

PM7_Global_Hardness_ev 4.43

PM7_Global_Softness_ev 0.22573363431151242

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.1075

PM7_Electrophilicity_ev 2.681250112866817

OPENEYE_Name (~{E},2~{S},3~{R},4~{R},5~{S})-2-azaniumyl-3,4,5-trihydroxy-2-methyl-14-oxo-icos-6-enoate

SMILES C(=CC(C(C(C(C(=O)[O-])(C)[NH3+])O)O)O)CCCCCCC(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@](C(=O)O)([NH3+])C)O)O)O

InChI 1/C21H39NO6/c1-3-4-5-10-13-16(23)14-11-8-6-7-9-12-15-17(24)18(25)19(26)21(2,22)20(27)28/h12,15,17-19,24-26H,3-11,13-14,22H2,1-2H3,(H,27,28)/f/h22H

InChI_3D 1S/C21H39NO6/c1-3-4-5-10-13-16(23)14-11-8-6-7-9-12-15-17(24)18(25)19(26)21(2,22)20(27)28/h12,15,17-19,24-26H,3-11,13-14,22H2,1-2H3,(H,27,28)/p+1/b15-12+/t17-,18+,19-,21-/m0/s1

AuxInfo 1/1/N:5,6,10,14,16,15,11,17,7,12,13,1,8,9,2,3,18,19,20,4,21,22,23,26,27,28,24,25/E:(27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s3;s5;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s18;s19;s4s6s20;s21;d3;d4;s4;s18;s19;s20;s1;s2;s5;s5;s5;s6;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;s19;s20;s22;s22;s26;s27;s28;s22;/rC:;-.5,-.866,0;-3.5,6.0622,0;.634,-4.8301,0;-.5,11.2583,0;2,-5.1962,0;-.5,.866,0;-3,6.9282,0;-3,5.1962,0;-1,10.3923,0;-1,1.7321,0;-2.5,7.7942,0;-2.5,4.3301,0;-1.5,9.5263,0;-1.5,2.5981,0;-2,8.6603,0;-2,3.4641,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2.366,-3.8301,0;-4.5,6.0622,0;.634,-5.8301,0;-.2321,-4.3301,0;.866,-1.2321,0;-.366,-3.0981,0;1.866,-2.9641,0;.5,0,0;-1,-.866,0;-.933,11.5083,0;-.067,11.0083,0;-.25,11.6913,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;-3.433,7.1782,0;-2.567,6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-.567,10.1423,0;-1.433,10.6423,0;-1.433,1.4821,0;-.567,1.9821,0;-2.933,8.0442,0;-2.067,7.5442,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,9.2763,0;-1.933,9.7763,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,8.9103,0;-1.567,8.4103,0;-1.567,3.7141,0;-2.433,3.2141,0;-.433,-1.9821,0;.933,-2.3481,0;.567,-3.7141,0;2.616,-4.2631,0;2.116,-3.3971,0;1.299,-1.4821,0;-.799,-2.8481,0;1.866,-2.4641,0;2.799,-3.5801,0;

Duplicates ChEBI189760_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189760_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189760_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189760_p7.sdf

Formula	C₂₁H₃₉NO₆
MW	401.54
InChIKey	KEACSJIKRANUJC-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	21
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.5906
PSA	142.7
MR	112.047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.96639
PM7_Total_Energy_ev	-5064.99718
PM7_Electronic_Energy_ev	-44770.59948
PM7_Dipole_Debye	16.04006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	439.47
PM7_COSMO_Volue_cubic_ang	534.06
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	8.86
PM7_Global_Hardness_ev	4.43
PM7_Global_Softness_ev	0.22573363431151242
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.1075
PM7_Electrophilicity_ev	2.681250112866817
OPENEYE_Name	(~{E},2~{S},3~{R},4~{R},5~{S})-2-azaniumyl-3,4,5-trihydroxy-2-methyl-14-oxo-icos-6-enoate
SMILES	C(=CC(C(C(C(C(=O)[O-])(C)[NH3+])O)O)O)CCCCCCC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@](C(=O)O)([NH3+])C)O)O)O
InChI	1/C21H39NO6/c1-3-4-5-10-13-16(23)14-11-8-6-7-9-12-15-17(24)18(25)19(26)21(2,22)20(27)28/h12,15,17-19,24-26H,3-11,13-14,22H2,1-2H3,(H,27,28)/f/h22H
InChI_3D	1S/C21H39NO6/c1-3-4-5-10-13-16(23)14-11-8-6-7-9-12-15-17(24)18(25)19(26)21(2,22)20(27)28/h12,15,17-19,24-26H,3-11,13-14,22H2,1-2H3,(H,27,28)/p+1/b15-12+/t17-,18+,19-,21-/m0/s1
AuxInfo	1/1/N:5,6,10,14,16,15,11,17,7,12,13,1,8,9,2,3,18,19,20,4,21,22,23,26,27,28,24,25/E:(27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s3;s5;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s18;s19;s4s6s20;s21;d3;d4;s4;s18;s19;s20;s1;s2;s5;s5;s5;s6;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;s19;s20;s22;s22;s26;s27;s28;s22;/rC:;-.5,-.866,0;-3.5,6.0622,0;.634,-4.8301,0;-.5,11.2583,0;2,-5.1962,0;-.5,.866,0;-3,6.9282,0;-3,5.1962,0;-1,10.3923,0;-1,1.7321,0;-2.5,7.7942,0;-2.5,4.3301,0;-1.5,9.5263,0;-1.5,2.5981,0;-2,8.6603,0;-2,3.4641,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2.366,-3.8301,0;-4.5,6.0622,0;.634,-5.8301,0;-.2321,-4.3301,0;.866,-1.2321,0;-.366,-3.0981,0;1.866,-2.9641,0;.5,0,0;-1,-.866,0;-.933,11.5083,0;-.067,11.0083,0;-.25,11.6913,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;-3.433,7.1782,0;-2.567,6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-.567,10.1423,0;-1.433,10.6423,0;-1.433,1.4821,0;-.567,1.9821,0;-2.933,8.0442,0;-2.067,7.5442,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.067,9.2763,0;-1.933,9.7763,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,8.9103,0;-1.567,8.4103,0;-1.567,3.7141,0;-2.433,3.2141,0;-.433,-1.9821,0;.933,-2.3481,0;.567,-3.7141,0;2.616,-4.2631,0;2.116,-3.3971,0;1.299,-1.4821,0;-.799,-2.8481,0;1.866,-2.4641,0;2.799,-3.5801,0;
Duplicates	ChEBI189760_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189760_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189760_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189760_p7.sdf