CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21306_p7 (7308)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey ZGEYCCHDTIDZAE-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.03

logP -1.3653

PSA 91.24

MR 37.9779

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.9645

PM7_Total_Energy_ev -2252.52328

PM7_Electronic_Energy_ev -10800.82015

PM7_Dipole_Debye 9.40778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev 0.365

PM7_COSMO_Area_square_ang 192.96

PM7_COSMO_Volue_cubic_ang 189.26

PM7_Electron_Affinity_ev -0.365

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 9.912

PM7_Global_Hardness_ev 4.956

PM7_Global_Softness_ev 0.20177562550443906

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -1.239

PM7_Electrophilicity_ev 2.1264407788539144

OPENEYE_Name (2~{S})-2-azaniumyl-5-methoxy-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])OC

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

InChI 1/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/f/h7H

InChI_3D 1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+OOO-OHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;d1;d2;s2;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-.634,-3.0981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI21306_p7;ChEBI193556_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p7.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	ZGEYCCHDTIDZAE-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.03
logP	-1.3653
PSA	91.24
MR	37.9779
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.9645
PM7_Total_Energy_ev	-2252.52328
PM7_Electronic_Energy_ev	-10800.82015
PM7_Dipole_Debye	9.40778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	0.365
PM7_COSMO_Area_square_ang	192.96
PM7_COSMO_Volue_cubic_ang	189.26
PM7_Electron_Affinity_ev	-0.365
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	9.912
PM7_Global_Hardness_ev	4.956
PM7_Global_Softness_ev	0.20177562550443906
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-1.239
PM7_Electrophilicity_ev	2.1264407788539144
OPENEYE_Name	(2~{S})-2-azaniumyl-5-methoxy-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])OC
Canonical_SMILES	COC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+OOO-OHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;d1;d2;s2;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-.634,-3.0981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI21306_p7;ChEBI193556_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p7.sdf