CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194490 (107696)

Formula C₃H₁₀NO₂

MW 92.12

InChIKey KJJPLEZQSCZCKE-AVGARMAVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP -2.4185

PSA 68.1

MR 22.8237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.85354

PM7_Total_Energy_ev -1273.50073

PM7_Electronic_Energy_ev -5099.61717

PM7_Dipole_Debye 5.80188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.987

PM7_LUMO_Energy_ev -4.16

PM7_COSMO_Area_square_ang 131.64

PM7_COSMO_Volue_cubic_ang 119.94

PM7_Electron_Affinity_ev 4.16

PM7_Ionization_Energy_ev 14.987

PM7_Energy_Gap_ev 10.827

PM7_Global_Hardness_ev 5.4135

PM7_Global_Softness_ev 0.18472337674332687

PM7_Chemical_Potential_ev -9.5735

PM7_Electronigativity_ev 9.5735

PM7_Back_Donation_Energy_ev -1.353375

PM7_Electrophilicity_ev 8.46512443428466

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

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

Canonical_SMILES OCC(CO)[NH3+]

InChI 1/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2/p+1/fC3H10NO2/h4H/q+1

InChI_3D 1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)(5,6)/F:m/E:m/rA:16nCCCN+OOHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s1;s1;s2;s2;s3;s4;s4;s4;s5;s6;/rC:;2,0,0;1,0,0;1,-1,0;-1,0,0;3,0,0;0,-.5,0;0,.5,0;2,-.5,0;2,.5,0;1,.5,0;1.5,-1,0;.5,-1,0;1,-1.5,0;-1.25,-.433,0;3.25,-.433,0;

Duplicates ChEBI194490

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194490.sdf

Formula	C₃H₁₀NO₂
MW	92.12
InChIKey	KJJPLEZQSCZCKE-AVGARMAVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	-2.4185
PSA	68.1
MR	22.8237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.85354
PM7_Total_Energy_ev	-1273.50073
PM7_Electronic_Energy_ev	-5099.61717
PM7_Dipole_Debye	5.80188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.987
PM7_LUMO_Energy_ev	-4.16
PM7_COSMO_Area_square_ang	131.64
PM7_COSMO_Volue_cubic_ang	119.94
PM7_Electron_Affinity_ev	4.16
PM7_Ionization_Energy_ev	14.987
PM7_Energy_Gap_ev	10.827
PM7_Global_Hardness_ev	5.4135
PM7_Global_Softness_ev	0.18472337674332687
PM7_Chemical_Potential_ev	-9.5735
PM7_Electronigativity_ev	9.5735
PM7_Back_Donation_Energy_ev	-1.353375
PM7_Electrophilicity_ev	8.46512443428466
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl]ammonium
SMILES	C(C(CO)[NH3+])O
Canonical_SMILES	OCC(CO)[NH3+]
InChI	1/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2/p+1/fC3H10NO2/h4H/q+1
InChI_3D	1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)(5,6)/F:m/E:m/rA:16nCCCN+OOHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s1;s1;s2;s2;s3;s4;s4;s4;s5;s6;/rC:;2,0,0;1,0,0;1,-1,0;-1,0,0;3,0,0;0,-.5,0;0,.5,0;2,-.5,0;2,.5,0;1,.5,0;1.5,-1,0;.5,-1,0;1,-1.5,0;-1.25,-.433,0;3.25,-.433,0;
Duplicates	ChEBI194490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194490.sdf