CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16576_p7 (5738)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey DEFJQIDDEAULHB-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.14

logP -1.403

PSA 94.04

MR 39.6946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.36463

PM7_Total_Energy_ev -2156.97728

PM7_Electronic_Energy_ev -11337.69362

PM7_Dipole_Debye 10.70419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 185.18

PM7_COSMO_Volue_cubic_ang 191.92

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.5388298549173505

OPENEYE_Name (2~{R})-2-[[(2~{R})-2-azaniumylpropanoyl]amino]propanoate

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

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

InChI 1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/f/h7-8H

InChI_3D 1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p+1/t3-,4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(10,11)/F:m/E:m/rA:23cCCCCCCN+NOOO-HHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s7;/rC:;-.866,2.2321,0;.366,-1.366,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.75,-1.299,0;.25,2.1651,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;

Duplicates ChEBI16576_p7;ChEBI57822;ChEBI72816_p7;ChEBI140570_s0_p0_t1;ChEBI140570_s0_p7_t1;ChEBI195181

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p7.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	DEFJQIDDEAULHB-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.14
logP	-1.403
PSA	94.04
MR	39.6946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.36463
PM7_Total_Energy_ev	-2156.97728
PM7_Electronic_Energy_ev	-11337.69362
PM7_Dipole_Debye	10.70419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	185.18
PM7_COSMO_Volue_cubic_ang	191.92
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.5388298549173505
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-azaniumylpropanoyl]amino]propanoate
SMILES	C(=O)(C(C)[NH3+])NC(C(=O)[O-])C
Canonical_SMILES	C[C@H](C(=O)O)NC(=O)[C@H]([NH3+])C
InChI	1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/f/h7-8H
InChI_3D	1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p+1/t3-,4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,10,11/E:(10,11)/F:m/E:m/rA:23cCCCCCCN+NOOO-HHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;s8;s7;/rC:;-.866,2.2321,0;.366,-1.366,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.75,-1.299,0;.25,2.1651,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;
Duplicates	ChEBI16576_p7;ChEBI57822;ChEBI72816_p7;ChEBI140570_s0_p0_t1;ChEBI140570_s0_p7_t1;ChEBI195181
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16576_p7.sdf