CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21217_p7 (7297)

Formula C₃H₉N₂O

MW 89.12

InChIKey HQMLIDZJXVVKCW-IPQVAPLXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -1.1976

PSA 70.73

MR 23.4075

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.66001

PM7_Total_Energy_ev -1151.57799

PM7_Electronic_Energy_ev -4669.05703

PM7_Dipole_Debye 6.24341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.716

PM7_LUMO_Energy_ev -4.238

PM7_COSMO_Area_square_ang 128.43

PM7_COSMO_Volue_cubic_ang 117.68

PM7_Electron_Affinity_ev 4.238

PM7_Ionization_Energy_ev 14.716

PM7_Energy_Gap_ev 10.478

PM7_Global_Hardness_ev 5.239

PM7_Global_Softness_ev 0.19087612139721322

PM7_Chemical_Potential_ev -9.477

PM7_Electronigativity_ev 9.477

PM7_Back_Donation_Energy_ev -1.30975

PM7_Electrophilicity_ev 8.571629032258064

OPENEYE_Name [(1~{S})-2-amino-1-methyl-2-oxo-ethyl]ammonium

SMILES C(=O)(C(C)[NH3+])N

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

InChI 1/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/p+1/fC3H9N2O/h4H,5H2/q+1

InChI_3D 1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6/F:m/rA:15cCCCNN+OHHHHHHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;s4;s4;s5;s5;s5;/rC:;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI21217_p7;ChEBI74169

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p7.sdf

Formula	C₃H₉N₂O
MW	89.12
InChIKey	HQMLIDZJXVVKCW-IPQVAPLXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-1.1976
PSA	70.73
MR	23.4075
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.66001
PM7_Total_Energy_ev	-1151.57799
PM7_Electronic_Energy_ev	-4669.05703
PM7_Dipole_Debye	6.24341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.716
PM7_LUMO_Energy_ev	-4.238
PM7_COSMO_Area_square_ang	128.43
PM7_COSMO_Volue_cubic_ang	117.68
PM7_Electron_Affinity_ev	4.238
PM7_Ionization_Energy_ev	14.716
PM7_Energy_Gap_ev	10.478
PM7_Global_Hardness_ev	5.239
PM7_Global_Softness_ev	0.19087612139721322
PM7_Chemical_Potential_ev	-9.477
PM7_Electronigativity_ev	9.477
PM7_Back_Donation_Energy_ev	-1.30975
PM7_Electrophilicity_ev	8.571629032258064
OPENEYE_Name	[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]ammonium
SMILES	C(=O)(C(C)[NH3+])N
Canonical_SMILES	C[C@H]([NH3+])C(=O)N
InChI	1/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/p+1/fC3H9N2O/h4H,5H2/q+1
InChI_3D	1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6/F:m/rA:15cCCCNN+OHHHHHHHHH/rB:;s1s2;s1;s3;d1;s2;s2;s2;s3;s4;s4;s5;s5;s5;/rC:;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI21217_p7;ChEBI74169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21217_p7.sdf