CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15337_s0_p0 (4895)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey OAWHMSFCLIYBHE-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 7

Unbranched_Chain 3

Chiral_Centers 1

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 -6.18

logP -0.0853

PSA 86.63

MR 37.3013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.13271

PM7_Total_Energy_ev -2253.61331

PM7_Electronic_Energy_ev -10720.32897

PM7_Dipole_Debye 3.11209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.662

PM7_LUMO_Energy_ev 0.658

PM7_COSMO_Area_square_ang 195.03

PM7_COSMO_Volue_cubic_ang 192.97

PM7_Electron_Affinity_ev -0.658

PM7_Ionization_Energy_ev 9.662

PM7_Energy_Gap_ev 10.32

PM7_Global_Hardness_ev 5.16

PM7_Global_Softness_ev 0.1937984496124031

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.29

PM7_Electrophilicity_ev 1.9639538759689923

OPENEYE_Name (2~{R})-2-(2-carboxyethylamino)propanoic acid

SMILES C(=O)(CCNC(C(=O)O)C)O

Canonical_SMILES OC(=O)CCN[C@@H](C(=O)O)C

InChI 1/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:3,4,5,6,1,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;s1;s4;s2s3;s5s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;-2.5,-3.5981,0;-2.5,-1.5981,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-2.5981,0;-1.5,-2.5981,0;1,0,0;-1.634,-4.0981,0;-.5,.866,0;-3.366,-4.0981,0;-2,-1.5981,0;-3,-1.5981,0;-2.5,-1.0981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3,-2.5981,0;-1.25,-3.0311,0;-.25,1.299,0;-3.366,-4.5981,0;

Duplicates ChEBI15337_s0_p0;ChEBI50531_p0;ChEBI50532_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p0.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	OAWHMSFCLIYBHE-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	7
Unbranched_Chain	3
Chiral_Centers	1
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	-6.18
logP	-0.0853
PSA	86.63
MR	37.3013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.13271
PM7_Total_Energy_ev	-2253.61331
PM7_Electronic_Energy_ev	-10720.32897
PM7_Dipole_Debye	3.11209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.662
PM7_LUMO_Energy_ev	0.658
PM7_COSMO_Area_square_ang	195.03
PM7_COSMO_Volue_cubic_ang	192.97
PM7_Electron_Affinity_ev	-0.658
PM7_Ionization_Energy_ev	9.662
PM7_Energy_Gap_ev	10.32
PM7_Global_Hardness_ev	5.16
PM7_Global_Softness_ev	0.1937984496124031
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.29
PM7_Electrophilicity_ev	1.9639538759689923
OPENEYE_Name	(2~{R})-2-(2-carboxyethylamino)propanoic acid
SMILES	C(=O)(CCNC(C(=O)O)C)O
Canonical_SMILES	OC(=O)CCN[C@@H](C(=O)O)C
InChI	1/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:3,4,5,6,1,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;s1;s4;s2s3;s5s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;-2.5,-3.5981,0;-2.5,-1.5981,0;-.5,-.866,0;-1,-1.7321,0;-2.5,-2.5981,0;-1.5,-2.5981,0;1,0,0;-1.634,-4.0981,0;-.5,.866,0;-3.366,-4.0981,0;-2,-1.5981,0;-3,-1.5981,0;-2.5,-1.0981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3,-2.5981,0;-1.25,-3.0311,0;-.25,1.299,0;-3.366,-4.5981,0;
Duplicates	ChEBI15337_s0_p0;ChEBI50531_p0;ChEBI50532_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15337_s0_p0.sdf