CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28340_p7 (8168)

Formula C₄H₉NO₂

MW 103.12

InChIKey QWCKQJZIFLGMSD-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -0.9085

PSA 64.94

MR 27.0789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.80037

PM7_Total_Energy_ev -1389.12247

PM7_Electronic_Energy_ev -5747.56904

PM7_Dipole_Debye 10.82846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev 0.561

PM7_COSMO_Area_square_ang 138.86

PM7_COSMO_Volue_cubic_ang 130.76

PM7_Electron_Affinity_ev -0.561

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 9.918

PM7_Global_Hardness_ev 4.959

PM7_Global_Softness_ev 0.20165355918531963

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -1.23975

PM7_Electrophilicity_ev 1.9502323049001815

OPENEYE_Name (2~{S})-2-azaniumylbutanoate

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

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

InChI 1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+O-OHHHHHHHHH/rB:;s2;s1s3;s4;s1;d1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI28340_p7;ChEBI28797_p7;ChEBI35619_p7;ChEBI35621_s0_p7;ChEBI74359;ChEBI86508_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p7.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	QWCKQJZIFLGMSD-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-0.9085
PSA	64.94
MR	27.0789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.80037
PM7_Total_Energy_ev	-1389.12247
PM7_Electronic_Energy_ev	-5747.56904
PM7_Dipole_Debye	10.82846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	0.561
PM7_COSMO_Area_square_ang	138.86
PM7_COSMO_Volue_cubic_ang	130.76
PM7_Electron_Affinity_ev	-0.561
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	9.918
PM7_Global_Hardness_ev	4.959
PM7_Global_Softness_ev	0.20165355918531963
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-1.23975
PM7_Electrophilicity_ev	1.9502323049001815
OPENEYE_Name	(2~{S})-2-azaniumylbutanoate
SMILES	C(=O)(C(CC)[NH3+])[O-]
Canonical_SMILES	CC[C@H]([NH3+])C(=O)O
InChI	1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+O-OHHHHHHHHH/rB:;s2;s1s3;s4;s1;d1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI28340_p7;ChEBI28797_p7;ChEBI35619_p7;ChEBI35621_s0_p7;ChEBI74359;ChEBI86508_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28340_p7.sdf