CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185613_p7 (100226)

Formula C₂₀H₃₉NO₆

MW 389.53

InChIKey UAPFYKYEEDCCTL-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 22

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 0.9923

PSA 145.86

MR 108.164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.17151

PM7_Total_Energy_ev -4941.85383

PM7_Electronic_Energy_ev -39679.98441

PM7_Dipole_Debye 6.8731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 463.97

PM7_COSMO_Volue_cubic_ang 515.75

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 10.035

PM7_Global_Hardness_ev 5.0175

PM7_Global_Softness_ev 0.19930244145490783

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.254375

PM7_Electrophilicity_ev 2.0336628051818635

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

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

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

InChI 1/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/f/h21H

InChI_3D 1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/p+1/b14-11+/t15-,16+,17+,18-,19-/m1/s1

AuxInfo 1/1/N:4,6,8,10,9,7,11,5,12,13,1,14,15,2,18,16,17,19,20,3,21,25,24,26,27,22,23/E:(26,27)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCN+OO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s3;s14s15;s16;s17s19;s17;d3;s3;s16;s18;s19;s20;s1;s2;s4;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;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s21;/rC:;-.5,-.866,0;.634,-4.8301,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;0,-1.7321,0;1.5,-4.3301,0;-3.5,6.0622,0;.5,-2.5981,0;1,-3.4641,0;2,-5.1962,0;-.2321,-4.3301,0;.634,-5.8301,0;.866,-1.2321,0;-4.366,5.5622,0;-.366,-3.0981,0;1.866,-2.9641,0;.5,0,0;-1,-.866,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-.433,-1.9821,0;1.933,-4.0801,0;-3.067,6.3122,0;.933,-2.3481,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.299,-1.4821,0;-4.799,5.8122,0;-.799,-2.8481,0;2.299,-3.2141,0;2.25,-5.6292,0;

Duplicates ChEBI185613_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185613_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185613_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185613_p7.sdf

Formula	C₂₀H₃₉NO₆
MW	389.53
InChIKey	UAPFYKYEEDCCTL-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	22
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	0.9923
PSA	145.86
MR	108.164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.17151
PM7_Total_Energy_ev	-4941.85383
PM7_Electronic_Energy_ev	-39679.98441
PM7_Dipole_Debye	6.8731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	463.97
PM7_COSMO_Volue_cubic_ang	515.75
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	10.035
PM7_Global_Hardness_ev	5.0175
PM7_Global_Softness_ev	0.19930244145490783
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.254375
PM7_Electrophilicity_ev	2.0336628051818635
OPENEYE_Name	(~{E},2~{S},3~{R},4~{R},5~{S},14~{R})-2-azaniumyl-3,4,5,14-tetrahydroxy-icos-6-enoate
SMILES	C(=CC(C(C(C(C(=O)[O-])[NH3+])O)O)O)CCCCCCC(CCCCCC)O
Canonical_SMILES	CCCCCC[C@H](CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)[NH3+])O)O)O)O
InChI	1/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/f/h21H
InChI_3D	1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/p+1/b14-11+/t15-,16+,17+,18-,19-/m1/s1
AuxInfo	1/1/N:4,6,8,10,9,7,11,5,12,13,1,14,15,2,18,16,17,19,20,3,21,25,24,26,27,22,23/E:(26,27)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCN+OO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s3;s14s15;s16;s17s19;s17;d3;s3;s16;s18;s19;s20;s1;s2;s4;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;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s21;/rC:;-.5,-.866,0;.634,-4.8301,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;0,-1.7321,0;1.5,-4.3301,0;-3.5,6.0622,0;.5,-2.5981,0;1,-3.4641,0;2,-5.1962,0;-.2321,-4.3301,0;.634,-5.8301,0;.866,-1.2321,0;-4.366,5.5622,0;-.366,-3.0981,0;1.866,-2.9641,0;.5,0,0;-1,-.866,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-.433,-1.9821,0;1.933,-4.0801,0;-3.067,6.3122,0;.933,-2.3481,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.299,-1.4821,0;-4.799,5.8122,0;-.799,-2.8481,0;2.299,-3.2141,0;2.25,-5.6292,0;
Duplicates	ChEBI185613_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185613_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185613_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185613_p7.sdf