CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32432 (10296)

Formula C₃H₈NO₂

MW 90.1

InChIKey QNAYBMKLOCPYGJ-GFAGVMCDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.51

logP -1.2986

PSA 64.94

MR 22.2719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.02896

PM7_Total_Energy_ev -1246.82155

PM7_Electronic_Energy_ev -4766.07298

PM7_Dipole_Debye 7.01342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.889

PM7_LUMO_Energy_ev -4.632

PM7_COSMO_Area_square_ang 125.09

PM7_COSMO_Volue_cubic_ang 113.83

PM7_Electron_Affinity_ev 4.632

PM7_Ionization_Energy_ev 15.889

PM7_Energy_Gap_ev 11.257

PM7_Global_Hardness_ev 5.6285

PM7_Global_Softness_ev 0.17766722927955939

PM7_Chemical_Potential_ev -10.2605

PM7_Electronigativity_ev 10.2605

PM7_Back_Donation_Energy_ev -1.407125

PM7_Electrophilicity_ev 9.352212867549081

OPENEYE_Name [(1~{S})-1-carboxyethyl]ammonium

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

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

InChI 1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1

InChI_3D 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6/E:(5,6)/F:2,3,1,4,6,5/rA:14cCCCN+OOHHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;

Duplicates ChEBI32432;ChEBI32436;ChEBI32440_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32432.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32432.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32432.sdf

Formula	C₃H₈NO₂
MW	90.1
InChIKey	QNAYBMKLOCPYGJ-GFAGVMCDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.51
logP	-1.2986
PSA	64.94
MR	22.2719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.02896
PM7_Total_Energy_ev	-1246.82155
PM7_Electronic_Energy_ev	-4766.07298
PM7_Dipole_Debye	7.01342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.889
PM7_LUMO_Energy_ev	-4.632
PM7_COSMO_Area_square_ang	125.09
PM7_COSMO_Volue_cubic_ang	113.83
PM7_Electron_Affinity_ev	4.632
PM7_Ionization_Energy_ev	15.889
PM7_Energy_Gap_ev	11.257
PM7_Global_Hardness_ev	5.6285
PM7_Global_Softness_ev	0.17766722927955939
PM7_Chemical_Potential_ev	-10.2605
PM7_Electronigativity_ev	10.2605
PM7_Back_Donation_Energy_ev	-1.407125
PM7_Electrophilicity_ev	9.352212867549081
OPENEYE_Name	[(1~{S})-1-carboxyethyl]ammonium
SMILES	C(=O)(C(C)[NH3+])O
Canonical_SMILES	C[C@H]([NH3+])C(=O)O
InChI	1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1
InChI_3D	1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6/E:(5,6)/F:2,3,1,4,6,5/rA:14cCCCN+OOHHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;
Duplicates	ChEBI32432;ChEBI32436;ChEBI32440_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32432.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32432.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32432.sdf