CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI857_s0_p0 (210)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey FIOHTMQGSFVHEZ-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.07

logP -0.0869

PSA 86.63

MR 37.3013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.61414

PM7_Total_Energy_ev -2253.69595

PM7_Electronic_Energy_ev -11144.3805

PM7_Dipole_Debye 1.3338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.926

PM7_LUMO_Energy_ev 0.388

PM7_COSMO_Area_square_ang 187.85

PM7_COSMO_Volue_cubic_ang 192.79

PM7_Electron_Affinity_ev -0.388

PM7_Ionization_Energy_ev 9.926

PM7_Energy_Gap_ev 10.314

PM7_Global_Hardness_ev 5.157

PM7_Global_Softness_ev 0.19391118867558657

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.28925

PM7_Electrophilicity_ev 2.2050960829939887

OPENEYE_Name (2~{R})-2-[[(1~{R})-1-carboxyethyl]amino]propanoic acid

SMILES C(=O)(C(C)NC(C(=O)O)C)O

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

InChI 1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:3,4,5,6,1,2,7,10,8,11,9/E:(1,2)(3,4)(5,6)(8,10)(9,11)/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s10;s11;/rC:;-1.366,-3.0981,0;-1.366,-.366,0;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.366,-4.0981,0;-.5,.866,0;-2.2321,-2.5981,0;-1.616,-.799,0;-1.799,-.116,0;-1.116,.067,0;-.433,-3.7141,0;.25,-3.8971,0;.433,-3.2141,0;-.067,-1.116,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,1.299,0;-2.6651,-2.8481,0;

Duplicates ChEBI857_s0_p0;ChEBI37027_p0;ChEBI37028_p0;ChEBI37029_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p0.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	FIOHTMQGSFVHEZ-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.07
logP	-0.0869
PSA	86.63
MR	37.3013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.61414
PM7_Total_Energy_ev	-2253.69595
PM7_Electronic_Energy_ev	-11144.3805
PM7_Dipole_Debye	1.3338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.926
PM7_LUMO_Energy_ev	0.388
PM7_COSMO_Area_square_ang	187.85
PM7_COSMO_Volue_cubic_ang	192.79
PM7_Electron_Affinity_ev	-0.388
PM7_Ionization_Energy_ev	9.926
PM7_Energy_Gap_ev	10.314
PM7_Global_Hardness_ev	5.157
PM7_Global_Softness_ev	0.19391118867558657
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.28925
PM7_Electrophilicity_ev	2.2050960829939887
OPENEYE_Name	(2~{R})-2-[[(1~{R})-1-carboxyethyl]amino]propanoic acid
SMILES	C(=O)(C(C)NC(C(=O)O)C)O
Canonical_SMILES	C[C@H](C(=O)O)N[C@@H](C(=O)O)C
InChI	1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:3,4,5,6,1,2,7,10,8,11,9/E:(1,2)(3,4)(5,6)(8,10)(9,11)/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s10;s11;/rC:;-1.366,-3.0981,0;-1.366,-.366,0;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.366,-4.0981,0;-.5,.866,0;-2.2321,-2.5981,0;-1.616,-.799,0;-1.799,-.116,0;-1.116,.067,0;-.433,-3.7141,0;.25,-3.8971,0;.433,-3.2141,0;-.067,-1.116,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,1.299,0;-2.6651,-2.8481,0;
Duplicates	ChEBI857_s0_p0;ChEBI37027_p0;ChEBI37028_p0;ChEBI37029_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI857_s0_p0.sdf