CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31161_m10 (9160)

Formula C₇H₁₁N₂O₄

MW 187.17

InChIKey KSMRODHGGIIXDV-OVCSTLEFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP -0.0676

PSA 109.49

MR 43.4439

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.32002

PM7_Total_Energy_ev -2565.54824

PM7_Electronic_Energy_ev -13219.43574

PM7_Dipole_Debye 5.62309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.161

PM7_LUMO_Energy_ev 4.135

PM7_COSMO_Area_square_ang 218.19

PM7_COSMO_Volue_cubic_ang 220.35

PM7_Electron_Affinity_ev -4.135

PM7_Ionization_Energy_ev 5.161

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -0.513

PM7_Electronigativity_ev 0.513

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 0.028309918244406197

OPENEYE_Name (2~{S})-2-acetamido-5-amino-5-oxo-pentanoate

SMILES C(=O)(C)NC(C(=O)[O-])CCC(=O)N

Canonical_SMILES NC(=O)CC[C@@H](C(=O)O)NC(=O)C

InChI 1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-1/fC7H11N2O4/h9H,8H2/q-1

InChI_3D 1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

AuxInfo 1/1/N:4,6,5,1,7,2,3,8,9,11,12,10,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCNNO-OOOHHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s2;s1s7;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;/rC:;-2.5981,3.2321,0;.5,2.5981,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-2.5981,4.2321,0;-.5,.866,0;1.5,2.5981,0;1,0,0;-3.4641,2.7321,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1.116,1.799,0;-.616,2.6651,0;.433,1.4821,0;-2.1651,4.4821,0;-3.0311,4.4821,0;-1,.866,0;

Duplicates ChEBI31161_m10;ChEBI31161_m11;ChEBI31161_m12;ChEBI31161_m1;ChEBI31161_m9;ChEBI143879;ChEBI143880

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31161_m10.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31161_m10.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31161_m10.sdf

Formula	C₇H₁₁N₂O₄
MW	187.17
InChIKey	KSMRODHGGIIXDV-OVCSTLEFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	-0.0676
PSA	109.49
MR	43.4439
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.32002
PM7_Total_Energy_ev	-2565.54824
PM7_Electronic_Energy_ev	-13219.43574
PM7_Dipole_Debye	5.62309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.161
PM7_LUMO_Energy_ev	4.135
PM7_COSMO_Area_square_ang	218.19
PM7_COSMO_Volue_cubic_ang	220.35
PM7_Electron_Affinity_ev	-4.135
PM7_Ionization_Energy_ev	5.161
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-0.513
PM7_Electronigativity_ev	0.513
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	0.028309918244406197
OPENEYE_Name	(2~{S})-2-acetamido-5-amino-5-oxo-pentanoate
SMILES	C(=O)(C)NC(C(=O)[O-])CCC(=O)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)NC(=O)C
InChI	1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-1/fC7H11N2O4/h9H,8H2/q-1
InChI_3D	1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
AuxInfo	1/1/N:4,6,5,1,7,2,3,8,9,11,12,10,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCNNO-OOOHHHHHHHHHHH/rB:;;s1;s2;s5;s3s6;s2;s1s7;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;/rC:;-2.5981,3.2321,0;.5,2.5981,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-2.5981,4.2321,0;-.5,.866,0;1.5,2.5981,0;1,0,0;-3.4641,2.7321,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1.116,1.799,0;-.616,2.6651,0;.433,1.4821,0;-2.1651,4.4821,0;-3.0311,4.4821,0;-1,.866,0;
Duplicates	ChEBI31161_m10;ChEBI31161_m11;ChEBI31161_m12;ChEBI31161_m1;ChEBI31161_m9;ChEBI143879;ChEBI143880
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31161_m10.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31161_m10.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31161_m10.sdf