CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183202_s0_p0 (98063)

Formula C₁₂H₂₂N₄O₉

MW 366.33

InChIKey JURQXQBJKUHGJS-FBWPVAHHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 46

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 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -7.41

logP -4.3051

PSA 231.54

MR 77.9295

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.47317

PM7_Total_Energy_ev -5174.47459

PM7_Electronic_Energy_ev -37461.2107

PM7_Dipole_Debye 6.8318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 370.55

PM7_COSMO_Volue_cubic_ang 417.51

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 10.098

PM7_Global_Hardness_ev 5.049

PM7_Global_Softness_ev 0.19805902158843336

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -1.26225

PM7_Electrophilicity_ev 2.331343236284413

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

SMILES C(=O)(C(CO)N)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)N

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/h14-16,24H

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)/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:5,6,7,8,9,10,11,12,1,2,3,4,13,14,15,16,22,23,24,25,17,18,19,21,20/rA:47cCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s23;s24;s25;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-2.0981,6.8301,0;-1,-1.7321,0;.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;.366,-1.366,0;-.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;-1.5,-2.5981,0;1.7321,.7321,0;-2.7321,2,0;-.232,8.0622,0;-.567,-1.9821,0;-1.433,-1.4821,0;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;-.933,-.616,0;.25,2.1651,0;-2.1651,3.9821,0;-.799,6.0801,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-2.5311,8.0801,0;-1.25,-3.0311,0;2.1651,.9821,0;-3.2321,2,0;-.482,8.4952,0;

Duplicates ChEBI183202_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p0.sdf

Formula	C₁₂H₂₂N₄O₉
MW	366.33
InChIKey	JURQXQBJKUHGJS-FBWPVAHHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	46
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	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-7.41
logP	-4.3051
PSA	231.54
MR	77.9295
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.47317
PM7_Total_Energy_ev	-5174.47459
PM7_Electronic_Energy_ev	-37461.2107
PM7_Dipole_Debye	6.8318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	370.55
PM7_COSMO_Volue_cubic_ang	417.51
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	10.098
PM7_Global_Hardness_ev	5.049
PM7_Global_Softness_ev	0.19805902158843336
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-1.26225
PM7_Electrophilicity_ev	2.331343236284413
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoic acid
SMILES	C(=O)(C(CO)N)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)N
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/h14-16,24H
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)/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:5,6,7,8,9,10,11,12,1,2,3,4,13,14,15,16,22,23,24,25,17,18,19,21,20/rA:47cCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s23;s24;s25;/rC:;-.866,2.2321,0;-1.232,4.5981,0;-2.0981,6.8301,0;-1,-1.7321,0;.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;.366,-1.366,0;-.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;-1.5,-2.5981,0;1.7321,.7321,0;-2.7321,2,0;-.232,8.0622,0;-.567,-1.9821,0;-1.433,-1.4821,0;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;-.933,-.616,0;.25,2.1651,0;-2.1651,3.9821,0;-.799,6.0801,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-2.232,5.4641,0;-2.5311,8.0801,0;-1.25,-3.0311,0;2.1651,.9821,0;-3.2321,2,0;-.482,8.4952,0;
Duplicates	ChEBI183202_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183202_s0_p0.sdf