CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187204_p0 (101646)

Formula C₂₁H₄₁N₃O₆

MW 431.57

InChIKey FFZVMOYYSHXZHW-ZUFJYXSPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 23

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 9

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.84

logP 2.4244

PSA 182.62

MR 118.106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.90058

PM7_Total_Energy_ev -5464.40105

PM7_Electronic_Energy_ev -51272.50684

PM7_Dipole_Debye 3.26078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev 0.725

PM7_COSMO_Area_square_ang 463.94

PM7_COSMO_Volue_cubic_ang 566.75

PM7_Electron_Affinity_ev -0.725

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 9.778

PM7_Global_Hardness_ev 4.889

PM7_Global_Softness_ev 0.2045408058907752

PM7_Chemical_Potential_ev -4.164

PM7_Electronigativity_ev 4.164

PM7_Back_Donation_Energy_ev -1.22225

PM7_Electrophilicity_ev 1.7732558805481693

OPENEYE_Name (~{E},2~{S},3~{R},4~{R},5~{S},14~{R})-2-guanidino-3,4,5,14-tetrahydroxy-icos-6-enoic acid

SMILES C(=CC(C(C(C(C(=O)O)N=C(N)N)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)N=C(N)N)O)O)O)O

InChI 1/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/f/h29H,22-23H2

InChI_3D 1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/b14-11+/t15-,16+,17+,18-,19-/m1/s1

AuxInfo 1/1/N:5,7,9,11,10,8,12,6,13,14,1,15,16,2,19,17,18,20,21,3,4,23,24,22,28,27,29,30,25,26/E:(22,23)(29,30)/F:5,7,9,11,10,8,12,6,13,14,1,15,16,2,19,17,18,20,21,3,4,23,24,22,28,27,29,30,26,25/E:(22,23)/rA:71cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s15s16;s17;s18s20;d4s18;s4;s4;d3;s3;s17;s19;s20;s21;s1;s2;s5;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;s18;s19;s20;s21;s23;s23;s24;s24;s26;s27;s28;s29;s30;/rC:;-.5,-.866,0;-4.5,.134,0;-6,-1.7321,0;-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;-1.5,-.866,0;-4.5,-.866,0;-3.5,6.0622,0;-2.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-5.5,-2.5981,0;-7,-1.7321,0;-3.634,.634,0;-5.366,.634,0;-1.5,-1.866,0;-4.366,5.5622,0;-2.5,.134,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-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;-1.5,-.366,0;-4.5,-1.366,0;-3.067,6.3122,0;-2.5,-1.366,0;-3.5,-.366,0;-5,-2.5981,0;-5.75,-3.0311,0;-7.25,-2.1651,0;-7.25,-1.299,0;-5.366,1.134,0;-1.067,-2.116,0;-4.799,5.8122,0;-2.067,.384,0;-3.933,-2.116,0;

Duplicates ChEBI187204_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187204_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187204_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187204_p0.sdf

Formula	C₂₁H₄₁N₃O₆
MW	431.57
InChIKey	FFZVMOYYSHXZHW-ZUFJYXSPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	23
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	9
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.84
logP	2.4244
PSA	182.62
MR	118.106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.90058
PM7_Total_Energy_ev	-5464.40105
PM7_Electronic_Energy_ev	-51272.50684
PM7_Dipole_Debye	3.26078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	0.725
PM7_COSMO_Area_square_ang	463.94
PM7_COSMO_Volue_cubic_ang	566.75
PM7_Electron_Affinity_ev	-0.725
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	9.778
PM7_Global_Hardness_ev	4.889
PM7_Global_Softness_ev	0.2045408058907752
PM7_Chemical_Potential_ev	-4.164
PM7_Electronigativity_ev	4.164
PM7_Back_Donation_Energy_ev	-1.22225
PM7_Electrophilicity_ev	1.7732558805481693
OPENEYE_Name	(~{E},2~{S},3~{R},4~{R},5~{S},14~{R})-2-guanidino-3,4,5,14-tetrahydroxy-icos-6-enoic acid
SMILES	C(=CC(C(C(C(C(=O)O)N=C(N)N)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)N=C(N)N)O)O)O)O
InChI	1/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/f/h29H,22-23H2
InChI_3D	1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/b14-11+/t15-,16+,17+,18-,19-/m1/s1
AuxInfo	1/1/N:5,7,9,11,10,8,12,6,13,14,1,15,16,2,19,17,18,20,21,3,4,23,24,22,28,27,29,30,25,26/E:(22,23)(29,30)/F:5,7,9,11,10,8,12,6,13,14,1,15,16,2,19,17,18,20,21,3,4,23,24,22,28,27,29,30,26,25/E:(22,23)/rA:71cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s15s16;s17;s18s20;d4s18;s4;s4;d3;s3;s17;s19;s20;s21;s1;s2;s5;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;s18;s19;s20;s21;s23;s23;s24;s24;s26;s27;s28;s29;s30;/rC:;-.5,-.866,0;-4.5,.134,0;-6,-1.7321,0;-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;-1.5,-.866,0;-4.5,-.866,0;-3.5,6.0622,0;-2.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-5.5,-2.5981,0;-7,-1.7321,0;-3.634,.634,0;-5.366,.634,0;-1.5,-1.866,0;-4.366,5.5622,0;-2.5,.134,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-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;-1.5,-.366,0;-4.5,-1.366,0;-3.067,6.3122,0;-2.5,-1.366,0;-3.5,-.366,0;-5,-2.5981,0;-5.75,-3.0311,0;-7.25,-2.1651,0;-7.25,-1.299,0;-5.366,1.134,0;-1.067,-2.116,0;-4.799,5.8122,0;-2.067,.384,0;-3.933,-2.116,0;
Duplicates	ChEBI187204_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187204_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187204_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187204_p0.sdf