CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183202_s0_p7 (98064)

Formula C₁₂H₂₂N₄O₉

MW 366.33

InChIKey JURQXQBJKUHGJS-DPZIWVPENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -7.04

logP -5.7222

PSA 233.16

MR 79.1872

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.17517

PM7_Total_Energy_ev -5174.6474

PM7_Electronic_Energy_ev -41843.94239

PM7_Dipole_Debye 7.20969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 316.99

PM7_COSMO_Volue_cubic_ang 391.18

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 9.334

PM7_Global_Hardness_ev 4.667

PM7_Global_Softness_ev 0.2142704092564817

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.16675

PM7_Electrophilicity_ev 2.5849307906578103

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoate

SMILES C(=O)(C(CO)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])CO)CO)CO

Canonical_SMILES OC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CO)CO)NC(=O)[C@H](CO)[NH3+]

InChI 1/C12H22N4O9/c13-5(1-17)9(21)14-6(2-18)10(22)15-7(3-19)11(23)16-8(4-20)12(24)25/h5-8,17-20H,1-4,13H2,(H,14,21)(H,15,22)(H,16,23)(H,24,25)/f/h13-16H

InChI_3D 1S/C12H22N4O9/c13-5(1-17)9(21)14-6(2-18)10(22)15-7(3-19)11(23)16-8(4-20)12(24)25/h5-8,17-20H,1-4,13H2,(H,14,21)(H,15,22)(H,16,23)(H,24,25)/p+1/t5-,6-,7+,8-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,11,12,1,2,3,4,13,14,15,16,22,23,24,25,17,18,19,20,21/E:(24,25)/F:m/E:m/rA:47cCCCCCCCCCCCCN+NNNOOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;s9;s1s10;s2s11;s3s12;d1;d2;d3;d4;s4;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s22;s23;s24;s25;s13;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-2.0981,6.8301,0;.366,-1.366,0;.866,1.2321,0;-2.2321,2.866,0;-.732,7.1962,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;-2.9641,6.3301,0;-2.0981,7.8301,0;1.2321,-1.866,0;1.7321,.7321,0;-2.7321,2,0;-.232,8.0622,0;.616,-.933,0;.116,-1.799,0;1.116,1.6651,0;.616,.799,0;-2.6651,3.116,0;-1.799,2.616,0;-1.1651,7.4462,0;-.299,6.9462,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-.799,6.0801,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;1.6651,-1.616,0;2.1651,.9821,0;-3.2321,2,0;-.482,8.4952,0;-1.799,-.116,0;

Duplicates ChEBI183202_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p7.sdf

Formula	C₁₂H₂₂N₄O₉
MW	366.33
InChIKey	JURQXQBJKUHGJS-DPZIWVPENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-7.04
logP	-5.7222
PSA	233.16
MR	79.1872
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.17517
PM7_Total_Energy_ev	-5174.6474
PM7_Electronic_Energy_ev	-41843.94239
PM7_Dipole_Debye	7.20969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	316.99
PM7_COSMO_Volue_cubic_ang	391.18
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	9.334
PM7_Global_Hardness_ev	4.667
PM7_Global_Softness_ev	0.2142704092564817
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.16675
PM7_Electrophilicity_ev	2.5849307906578103
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoate
SMILES	C(=O)(C(CO)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])CO)CO)CO
Canonical_SMILES	OC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CO)CO)NC(=O)[C@H](CO)[NH3+]
InChI	1/C12H22N4O9/c13-5(1-17)9(21)14-6(2-18)10(22)15-7(3-19)11(23)16-8(4-20)12(24)25/h5-8,17-20H,1-4,13H2,(H,14,21)(H,15,22)(H,16,23)(H,24,25)/f/h13-16H
InChI_3D	1S/C12H22N4O9/c13-5(1-17)9(21)14-6(2-18)10(22)15-7(3-19)11(23)16-8(4-20)12(24)25/h5-8,17-20H,1-4,13H2,(H,14,21)(H,15,22)(H,16,23)(H,24,25)/p+1/t5-,6-,7+,8-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,11,12,1,2,3,4,13,14,15,16,22,23,24,25,17,18,19,20,21/E:(24,25)/F:m/E:m/rA:47cCCCCCCCCCCCCN+NNNOOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;s9;s1s10;s2s11;s3s12;d1;d2;d3;d4;s4;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s22;s23;s24;s25;s13;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-2.0981,6.8301,0;.366,-1.366,0;.866,1.2321,0;-2.2321,2.866,0;-.732,7.1962,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-1.232,6.3301,0;-1.366,-.366,0;-.5,.866,0;-.866,3.2321,0;-1.732,5.4641,0;1,0,0;-1.7321,1.7321,0;-.2321,4.5981,0;-2.9641,6.3301,0;-2.0981,7.8301,0;1.2321,-1.866,0;1.7321,.7321,0;-2.7321,2,0;-.232,8.0622,0;.616,-.933,0;.116,-1.799,0;1.116,1.6651,0;.616,.799,0;-2.6651,3.116,0;-1.799,2.616,0;-1.1651,7.4462,0;-.299,6.9462,0;-.75,-1.299,0;.25,2.1651,0;-2.1651,3.9821,0;-.799,6.0801,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;1.6651,-1.616,0;2.1651,.9821,0;-3.2321,2,0;-.482,8.4952,0;-1.799,-.116,0;
Duplicates	ChEBI183202_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p7.sdf