CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3404_m2 (1234)

Formula C₄H₁₂NO₃

MW 122.14

InChIKey LENZDBCJOHFCAS-BFOSSCGONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP -3.056

PSA 88.33

MR 28.8305

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.06607

PM7_Total_Energy_ev -1718.62553

PM7_Electronic_Energy_ev -8020.61005

PM7_Dipole_Debye 7.48662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.671

PM7_LUMO_Energy_ev -4.258

PM7_COSMO_Area_square_ang 152

PM7_COSMO_Volue_cubic_ang 151.48

PM7_Electron_Affinity_ev 4.258

PM7_Ionization_Energy_ev 14.671

PM7_Energy_Gap_ev 10.413

PM7_Global_Hardness_ev 5.2065

PM7_Global_Softness_ev 0.19206760779794488

PM7_Chemical_Potential_ev -9.4645

PM7_Electronigativity_ev 9.4645

PM7_Back_Donation_Energy_ev -1.301625

PM7_Electrophilicity_ev 8.602397027753769

OPENEYE_Name [2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonium

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

Canonical_SMILES OCC(CO)(CO)[NH3+]

InChI 1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1/fC4H12NO3/h5H/q+1

InChI_3D 1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3)(6,7,8)/F:m/E:m/rA:20nCCCCN+OOOHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s1;s1;s2;s2;s3;s3;s5;s5;s5;s6;s7;s8;/rC:;-1,-1,0;-1,1,0;-1,0,0;-2,0,0;1,0,0;-1,-2,0;-1,2,0;0,-.5,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1.5,1,0;-.5,1,0;-2,.5,0;-2.5,0,0;-2,-.5,0;1.25,.433,0;-.567,-2.25,0;-1.433,2.25,0;

Duplicates ChEBI3404_m2;ChEBI5162_m2_p7;ChEBI6130_m2;ChEBI9754_p7;ChEBI31502_m2_p7;ChEBI46097;ChEBI66869_m1_p7;ChEBI67098_m1_p7;ChEBI67100_m1_p7;ChEBI67100_m3_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3404_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3404_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3404_m2.sdf

Formula	C₄H₁₂NO₃
MW	122.14
InChIKey	LENZDBCJOHFCAS-BFOSSCGONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	-3.056
PSA	88.33
MR	28.8305
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.06607
PM7_Total_Energy_ev	-1718.62553
PM7_Electronic_Energy_ev	-8020.61005
PM7_Dipole_Debye	7.48662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.671
PM7_LUMO_Energy_ev	-4.258
PM7_COSMO_Area_square_ang	152
PM7_COSMO_Volue_cubic_ang	151.48
PM7_Electron_Affinity_ev	4.258
PM7_Ionization_Energy_ev	14.671
PM7_Energy_Gap_ev	10.413
PM7_Global_Hardness_ev	5.2065
PM7_Global_Softness_ev	0.19206760779794488
PM7_Chemical_Potential_ev	-9.4645
PM7_Electronigativity_ev	9.4645
PM7_Back_Donation_Energy_ev	-1.301625
PM7_Electrophilicity_ev	8.602397027753769
OPENEYE_Name	[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonium
SMILES	C(C(CO)(CO)[NH3+])O
Canonical_SMILES	OCC(CO)(CO)[NH3+]
InChI	1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1/fC4H12NO3/h5H/q+1
InChI_3D	1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3)(6,7,8)/F:m/E:m/rA:20nCCCCN+OOOHHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s2;s3;s1;s1;s2;s2;s3;s3;s5;s5;s5;s6;s7;s8;/rC:;-1,-1,0;-1,1,0;-1,0,0;-2,0,0;1,0,0;-1,-2,0;-1,2,0;0,-.5,0;0,.5,0;-.5,-1,0;-1.5,-1,0;-1.5,1,0;-.5,1,0;-2,.5,0;-2.5,0,0;-2,-.5,0;1.25,.433,0;-.567,-2.25,0;-1.433,2.25,0;
Duplicates	ChEBI3404_m2;ChEBI5162_m2_p7;ChEBI6130_m2;ChEBI9754_p7;ChEBI31502_m2_p7;ChEBI46097;ChEBI66869_m1_p7;ChEBI67098_m1_p7;ChEBI67100_m1_p7;ChEBI67100_m3_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3404_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3404_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3404_m2.sdf