CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195376_p0 (108483)

Formula C₁₁H₁₉N₃O₇

MW 305.29

InChIKey XRKZEHLJXJCYNK-UGQMSLHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.9

logP -1.273

PSA 179.05

MR 68.4072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.33245

PM7_Total_Energy_ev -4235.15619

PM7_Electronic_Energy_ev -28161.83417

PM7_Dipole_Debye 4.4298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev 0.182

PM7_COSMO_Area_square_ang 326.06

PM7_COSMO_Volue_cubic_ang 354

PM7_Electron_Affinity_ev -0.182

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 10.144

PM7_Global_Hardness_ev 5.072

PM7_Global_Softness_ev 0.1971608832807571

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.268

PM7_Electrophilicity_ev 2.3572653785488957

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{S},2~{R})-1-(carboxymethylcarbamoyl)-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)C(C)O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)[C@H](O)C)CC[C@@H](C(=O)O)N

InChI 1/C11H19N3O7/c1-5(15)9(10(19)13-4-8(17)18)14-7(16)3-2-6(12)11(20)21/h5-6,9,15H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/f/h13-14,17,20H

InChI_3D 1S/C11H19N3O7/c1-5(15)9(10(19)13-4-8(17)18)14-7(16)3-2-6(12)11(20)21/h5-6,9,15H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t5-,6+,9+/m1/s1

AuxInfo 1/1/N:5,8,6,7,11,10,1,3,9,2,4,12,13,14,21,15,17,19,16,18,20/E:(17,18)(20,21)/F:5,8,6,7,11,10,1,3,9,2,4,12,13,14,21,15,19,17,16,20,18/rA:40cCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s2;s4s8;s5s9;s10;s2s7;s1s9;d1;d2;d3;d4;s3;s4;s11;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s19;s20;s21;/rC:;.866,1.2321,0;3.4641,.732,0;-.634,-3.0981,0;-1.7321,2.7321,0;-.5,-.866,0;2.5981,1.2321,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;-.866,2.2321,0;-2,-3.4641,0;1.7321,1.7321,0;-.5,.866,0;1,0,0;.866,.2321,0;3.4641,-.268,0;-.634,-4.0981,0;4.3301,1.232,0;.2321,-2.5981,0;-.366,3.0981,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;-.067,-1.116,0;-.933,-.616,0;2.3481,.799,0;2.8481,1.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;-1.933,-2.3481,0;-1.116,1.799,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.7321,2.2321,0;-1,.866,0;4.7631,.982,0;.6651,-2.8481,0;-.616,3.5311,0;

Duplicates ChEBI195376_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p0.sdf

Formula	C₁₁H₁₉N₃O₇
MW	305.29
InChIKey	XRKZEHLJXJCYNK-UGQMSLHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.9
logP	-1.273
PSA	179.05
MR	68.4072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.33245
PM7_Total_Energy_ev	-4235.15619
PM7_Electronic_Energy_ev	-28161.83417
PM7_Dipole_Debye	4.4298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	0.182
PM7_COSMO_Area_square_ang	326.06
PM7_COSMO_Volue_cubic_ang	354
PM7_Electron_Affinity_ev	-0.182
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	10.144
PM7_Global_Hardness_ev	5.072
PM7_Global_Softness_ev	0.1971608832807571
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.268
PM7_Electrophilicity_ev	2.3572653785488957
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{S},2~{R})-1-(carboxymethylcarbamoyl)-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)C(C)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)[C@H](O)C)CC[C@@H](C(=O)O)N
InChI	1/C11H19N3O7/c1-5(15)9(10(19)13-4-8(17)18)14-7(16)3-2-6(12)11(20)21/h5-6,9,15H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/f/h13-14,17,20H
InChI_3D	1S/C11H19N3O7/c1-5(15)9(10(19)13-4-8(17)18)14-7(16)3-2-6(12)11(20)21/h5-6,9,15H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t5-,6+,9+/m1/s1
AuxInfo	1/1/N:5,8,6,7,11,10,1,3,9,2,4,12,13,14,21,15,17,19,16,18,20/E:(17,18)(20,21)/F:5,8,6,7,11,10,1,3,9,2,4,12,13,14,21,15,19,17,16,20,18/rA:40cCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s2;s4s8;s5s9;s10;s2s7;s1s9;d1;d2;d3;d4;s3;s4;s11;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s19;s20;s21;/rC:;.866,1.2321,0;3.4641,.732,0;-.634,-3.0981,0;-1.7321,2.7321,0;-.5,-.866,0;2.5981,1.2321,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;-.866,2.2321,0;-2,-3.4641,0;1.7321,1.7321,0;-.5,.866,0;1,0,0;.866,.2321,0;3.4641,-.268,0;-.634,-4.0981,0;4.3301,1.232,0;.2321,-2.5981,0;-.366,3.0981,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;-.067,-1.116,0;-.933,-.616,0;2.3481,.799,0;2.8481,1.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;-1.933,-2.3481,0;-1.116,1.799,0;-1.75,-3.8971,0;-2.5,-3.4641,0;1.7321,2.2321,0;-1,.866,0;4.7631,.982,0;.6651,-2.8481,0;-.616,3.5311,0;
Duplicates	ChEBI195376_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p0.sdf