CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7671_s0_p7 (3435)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey FCXZBWSIAGGPCB-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 3

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 -2.99

logP -1.3653

PSA 91.24

MR 37.9779

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.42309

PM7_Total_Energy_ev -2252.9441

PM7_Electronic_Energy_ev -11275.31951

PM7_Dipole_Debye 11.22201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 183.18

PM7_COSMO_Volue_cubic_ang 184.34

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 2.412767933064428

OPENEYE_Name (2~{R})-4-acetoxy-2-azaniumyl-butanoate

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

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

InChI 1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h7H

InChI_3D 1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p+1/t5-/m1/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+OOO-OHHHHHHHHHHH/rB:;s1;;s4;s2s4;s6;d1;d2;s2;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-3.5,1.866,0;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;-4.5,.866,0;1,0,0;-2.634,2.366,0;-4.366,2.366,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;

Duplicates ChEBI7671_s0_p7;ChEBI16288_p7;ChEBI37034_p7;ChEBI57716;ChEBI132989_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p7.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	FCXZBWSIAGGPCB-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	3
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	-2.99
logP	-1.3653
PSA	91.24
MR	37.9779
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.42309
PM7_Total_Energy_ev	-2252.9441
PM7_Electronic_Energy_ev	-11275.31951
PM7_Dipole_Debye	11.22201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	183.18
PM7_COSMO_Volue_cubic_ang	184.34
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	2.412767933064428
OPENEYE_Name	(2~{R})-4-acetoxy-2-azaniumyl-butanoate
SMILES	C(=O)(C)OCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)OCC[C@H](C(=O)O)[NH3+]
InChI	1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p+1/t5-/m1/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+OOO-OHHHHHHHHHHH/rB:;s1;;s4;s2s4;s6;d1;d2;s2;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-3.5,1.866,0;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;-4.5,.866,0;1,0,0;-2.634,2.366,0;-4.366,2.366,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;
Duplicates	ChEBI7671_s0_p7;ChEBI16288_p7;ChEBI37034_p7;ChEBI57716;ChEBI132989_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p7.sdf