CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7061_p7 (3231)

Formula C₂₀H₂₆N₃O₆

MW 404.44

InChIKey QTARRKFUMCSVOF-YTPXWVQTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.06

logP 1.2314

PSA 166.76

MR 108.047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.6187

PM7_Total_Energy_ev -5132.47405

PM7_Electronic_Energy_ev -46669.20514

PM7_Dipole_Debye 8.95777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.509

PM7_LUMO_Energy_ev -3.439

PM7_COSMO_Area_square_ang 360.27

PM7_COSMO_Volue_cubic_ang 469.88

PM7_Electron_Affinity_ev 3.439

PM7_Ionization_Energy_ev 11.509

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -7.474

PM7_Electronigativity_ev 7.474

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 6.922016852540272

OPENEYE_Name [(2~{S})-2,6-bis[(2,3-dihydroxybenzoyl)amino]hexyl]ammonium

SMILES c1cc(c(c(c1)O)O)C(=O)NCCCCC(C[NH3+])NC(=O)c2cccc(c2O)O

Canonical_SMILES [NH3+]C[C@@H](NC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O

InChI 1/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/p+1/fC20H26N3O6/h21-23H/q+1

InChI_3D 1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/p+1/t12-/m0/s1

AuxInfo 1/1/N:15,16,1,2,17,3,4,5,6,18,19,20,7,8,9,10,11,12,13,14,21,22,23,26,27,28,29,24,25/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;s15;s15;s16;;s17s19;s19;s13s18;s14s20;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;s26;s27;s28;s29;s21;/rC:;-8.06,2.0143,0;-.8675,.4975,0;-7.5626,2.8819,0;.8675,.4975,0;-9.06,2.0055,0;-.8675,1.5027,0;-8.0703,3.7494,0;.8675,1.5027,0;-9.5677,2.8731,0;0,2.0104,0;-9.0755,3.7494,0;-1.735,2.0001,0;-7.5729,4.6169,0;-4.3404,4.4925,0;-3.4729,3.995,0;-5.2079,4.9899,0;-2.6054,3.4976,0;-5.578,6.3548,0;-6.0754,5.4874,0;-5.0805,7.2223,0;-1.7379,3.0001,0;-6.5729,4.6199,0;-2.5995,1.4976,0;-8.0754,5.4815,0;1.735,2.0001,0;-10.5677,2.8642,0;0,3.0104,0;-9.5806,4.6125,0;0,-.5,0;-7.8075,1.5828,0;-1.3001,.2469,0;-7.0626,2.8841,0;1.3001,.2469,0;-9.3068,1.5707,0;-4.0917,4.9262,0;-4.5892,4.0587,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-4.9592,5.4237,0;-5.4567,4.5562,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-5.1442,6.1061,0;-6.0117,6.6036,0;-6.5092,5.7361,0;-4.6468,6.9736,0;-5.5143,7.4711,0;-1.3057,3.2514,0;-6.3216,4.1876,0;1.7365,2.5001,0;-10.8215,3.295,0;.433,3.2604,0;-9.3331,5.0469,0;-4.8318,7.6561,0;

Duplicates ChEBI7061_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p7.sdf

Formula	C₂₀H₂₆N₃O₆
MW	404.44
InChIKey	QTARRKFUMCSVOF-YTPXWVQTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.06
logP	1.2314
PSA	166.76
MR	108.047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.6187
PM7_Total_Energy_ev	-5132.47405
PM7_Electronic_Energy_ev	-46669.20514
PM7_Dipole_Debye	8.95777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.509
PM7_LUMO_Energy_ev	-3.439
PM7_COSMO_Area_square_ang	360.27
PM7_COSMO_Volue_cubic_ang	469.88
PM7_Electron_Affinity_ev	3.439
PM7_Ionization_Energy_ev	11.509
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-7.474
PM7_Electronigativity_ev	7.474
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	6.922016852540272
OPENEYE_Name	[(2~{S})-2,6-bis[(2,3-dihydroxybenzoyl)amino]hexyl]ammonium
SMILES	c1cc(c(c(c1)O)O)C(=O)NCCCCC(C[NH3+])NC(=O)c2cccc(c2O)O
Canonical_SMILES	[NH3+]C[C@@H](NC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O
InChI	1/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/p+1/fC20H26N3O6/h21-23H/q+1
InChI_3D	1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/p+1/t12-/m0/s1
AuxInfo	1/1/N:15,16,1,2,17,3,4,5,6,18,19,20,7,8,9,10,11,12,13,14,21,22,23,26,27,28,29,24,25/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;s15;s15;s16;;s17s19;s19;s13s18;s14s20;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s23;s26;s27;s28;s29;s21;/rC:;-8.06,2.0143,0;-.8675,.4975,0;-7.5626,2.8819,0;.8675,.4975,0;-9.06,2.0055,0;-.8675,1.5027,0;-8.0703,3.7494,0;.8675,1.5027,0;-9.5677,2.8731,0;0,2.0104,0;-9.0755,3.7494,0;-1.735,2.0001,0;-7.5729,4.6169,0;-4.3404,4.4925,0;-3.4729,3.995,0;-5.2079,4.9899,0;-2.6054,3.4976,0;-5.578,6.3548,0;-6.0754,5.4874,0;-5.0805,7.2223,0;-1.7379,3.0001,0;-6.5729,4.6199,0;-2.5995,1.4976,0;-8.0754,5.4815,0;1.735,2.0001,0;-10.5677,2.8642,0;0,3.0104,0;-9.5806,4.6125,0;0,-.5,0;-7.8075,1.5828,0;-1.3001,.2469,0;-7.0626,2.8841,0;1.3001,.2469,0;-9.3068,1.5707,0;-4.0917,4.9262,0;-4.5892,4.0587,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-4.9592,5.4237,0;-5.4567,4.5562,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-5.1442,6.1061,0;-6.0117,6.6036,0;-6.5092,5.7361,0;-4.6468,6.9736,0;-5.5143,7.4711,0;-1.3057,3.2514,0;-6.3216,4.1876,0;1.7365,2.5001,0;-10.8215,3.295,0;.433,3.2604,0;-9.3331,5.0469,0;-4.8318,7.6561,0;
Duplicates	ChEBI7061_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p7.sdf