CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7061_p0 (3230)

Formula C₂₀H₂₅N₃O₆

MW 403.43

InChIKey QTARRKFUMCSVOF-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.06

logP 2.6485

PSA 165.14

MR 106.79

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.2397

PM7_Total_Energy_ev -5124.98879

PM7_Electronic_Energy_ev -44415.95666

PM7_Dipole_Debye 8.11132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 384.02

PM7_COSMO_Volue_cubic_ang 475.08

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.0625954440599767

OPENEYE_Name ~{N}-[(5~{S})-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxy-benzamide

SMILES c1cc(c(c(c1)O)O)C(=O)NCCCCC(CN)NC(=O)c2cccc(c2O)O

Canonical_SMILES NC[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)/f/h22-23H

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)/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:54cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-4.942,7.4518,0;-.8675,.4975,0;-5.4395,6.5843,0;.8675,.4975,0;-5.4395,8.3193,0;-.8675,1.5027,0;-6.4447,6.5843,0;.8675,1.5027,0;-6.4447,8.3193,0;0,2.0104,0;-6.9524,7.4518,0;-1.735,2.0001,0;-6.9421,5.7168,0;-5.202,2.9899,0;-4.3345,2.4925,0;-6.0695,3.4874,0;-3.467,1.995,0;-7.4345,3.1173,0;-6.937,3.9848,0;-7.9319,2.2498,0;-2.5995,1.4976,0;-6.4396,4.8523,0;-1.7379,3.0001,0;-7.9421,5.7139,0;1.735,2.0001,0;-6.9421,9.1868,0;0,3.0104,0;-7.9524,7.4518,0;0,-.5,0;-4.442,7.4518,0;-1.3001,.2469,0;-5.1889,6.1517,0;1.3001,.2469,0;-5.1889,8.752,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-5.8208,3.9211,0;-6.3183,3.0536,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-7.8682,3.366,0;-7.0007,2.8686,0;-7.3708,4.2335,0;-8.4319,2.2483,0;-7.6806,1.8175,0;-2.5981,.9976,0;-5.9396,4.8538,0;1.7365,2.5001,0;-7.4421,9.1883,0;-.433,3.2604,0;-8.2024,7.0188,0;

Duplicates ChEBI7061_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p0.sdf

Formula	C₂₀H₂₅N₃O₆
MW	403.43
InChIKey	QTARRKFUMCSVOF-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.06
logP	2.6485
PSA	165.14
MR	106.79
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.2397
PM7_Total_Energy_ev	-5124.98879
PM7_Electronic_Energy_ev	-44415.95666
PM7_Dipole_Debye	8.11132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	384.02
PM7_COSMO_Volue_cubic_ang	475.08
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.0625954440599767
OPENEYE_Name	~{N}-[(5~{S})-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxy-benzamide
SMILES	c1cc(c(c(c1)O)O)C(=O)NCCCCC(CN)NC(=O)c2cccc(c2O)O
Canonical_SMILES	NC[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)/f/h22-23H
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)/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:54cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-4.942,7.4518,0;-.8675,.4975,0;-5.4395,6.5843,0;.8675,.4975,0;-5.4395,8.3193,0;-.8675,1.5027,0;-6.4447,6.5843,0;.8675,1.5027,0;-6.4447,8.3193,0;0,2.0104,0;-6.9524,7.4518,0;-1.735,2.0001,0;-6.9421,5.7168,0;-5.202,2.9899,0;-4.3345,2.4925,0;-6.0695,3.4874,0;-3.467,1.995,0;-7.4345,3.1173,0;-6.937,3.9848,0;-7.9319,2.2498,0;-2.5995,1.4976,0;-6.4396,4.8523,0;-1.7379,3.0001,0;-7.9421,5.7139,0;1.735,2.0001,0;-6.9421,9.1868,0;0,3.0104,0;-7.9524,7.4518,0;0,-.5,0;-4.442,7.4518,0;-1.3001,.2469,0;-5.1889,6.1517,0;1.3001,.2469,0;-5.1889,8.752,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-5.8208,3.9211,0;-6.3183,3.0536,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-7.8682,3.366,0;-7.0007,2.8686,0;-7.3708,4.2335,0;-8.4319,2.2483,0;-7.6806,1.8175,0;-2.5981,.9976,0;-5.9396,4.8538,0;1.7365,2.5001,0;-7.4421,9.1883,0;-.433,3.2604,0;-8.2024,7.0188,0;
Duplicates	ChEBI7061_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7061_p0.sdf